Reconciling structural and thermodynamic predictions using all-atom and coarse-grain force fields: the case of charged oligo-arginine translocation into DMPC bilayers.

PubMed

Hu, Yuan; Sinha, Sudipta Kumar; Patel, Sandeep

2014-10-16

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide-water and peptide-membrane interactions allow prediction of free energy minima at the bilayer-water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are -2.51, -4.28, and -5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are -0.83, -3.33, and -3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

Motional timescale predictions by molecular dynamics simulations: case study using proline and hydroxyproline sidechain dynamics.

PubMed

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-02-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use (13) C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Copyright © 2013 Wiley Periodicals, Inc.

CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.

PubMed

Kim, Seonghoon; Lee, Jumin; Jo, Sunhwan; Brooks, Charles L; Lee, Hui Sun; Im, Wonpil

2017-06-05

Reading ligand structures into any simulation program is often nontrivial and time consuming, especially when the force field parameters and/or structure files of the corresponding molecules are not available. To address this problem, we have developed Ligand Reader & Modeler in CHARMM-GUI. Users can upload ligand structure information in various forms (using PDB ID, ligand ID, SMILES, MOL/MOL2/SDF file, or PDB/mmCIF file), and the uploaded structure is displayed on a sketchpad for verification and further modification. Based on the displayed structure, Ligand Reader & Modeler generates the ligand force field parameters and necessary structure files by searching for the ligand in the CHARMM force field library or using the CHARMM general force field (CGenFF). In addition, users can define chemical substitution sites and draw substituents in each site on the sketchpad to generate a set of combinatorial structure files and corresponding force field parameters for throughput or alchemical free energy simulations. Finally, the output from Ligand Reader & Modeler can be used in other CHARMM-GUI modules to build a protein-ligand simulation system for all supported simulation programs, such as CHARMM, NAMD, GROMACS, AMBER, GENESIS, LAMMPS, Desmond, OpenMM, and CHARMM/OpenMM. Ligand Reader & Modeler is available as a functional module of CHARMM-GUI at http://www.charmm-gui.org/input/ligandrm. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

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.

Motional timescale predictions by molecular dynamics simulations: Case study using proline and hydroxyproline sidechain dynamics

PubMed Central

Aliev, Abil E; Kulke, Martin; Khaneja, Harmeet S; Chudasama, Vijay; Sheppard, Tom D; Lanigan, Rachel M

2014-01-01

We propose a new approach for force field optimizations which aims at reproducing dynamics characteristics using biomolecular MD simulations, in addition to improved prediction of motionally averaged structural properties available from experiment. As the source of experimental data for dynamics fittings, we use 13C NMR spin-lattice relaxation times T1 of backbone and sidechain carbons, which allow to determine correlation times of both overall molecular and intramolecular motions. For structural fittings, we use motionally averaged experimental values of NMR J couplings. The proline residue and its derivative 4-hydroxyproline with relatively simple cyclic structure and sidechain dynamics were chosen for the assessment of the new approach in this work. Initially, grid search and simplexed MD simulations identified large number of parameter sets which fit equally well experimental J couplings. Using the Arrhenius-type relationship between the force constant and the correlation time, the available MD data for a series of parameter sets were analyzed to predict the value of the force constant that best reproduces experimental timescale of the sidechain dynamics. Verification of the new force-field (termed as AMBER99SB-ILDNP) against NMR J couplings and correlation times showed consistent and significant improvements compared to the original force field in reproducing both structural and dynamics properties. The results suggest that matching experimental timescales of motions together with motionally averaged characteristics is the valid approach for force field parameter optimization. Such a comprehensive approach is not restricted to cyclic residues and can be extended to other amino acid residues, as well as to the backbone. Proteins 2014; 82:195–215. © 2013 Wiley Periodicals, Inc. PMID:23818175

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

Optimization of Empirical Force Fields by Parameter Space Mapping: A Single-Step Perturbation Approach.

PubMed

Stroet, Martin; Koziara, Katarzyna B; Malde, Alpeshkumar K; Mark, Alan E

2017-12-12

A general method for parametrizing atomic interaction functions is presented. The method is based on an analysis of surfaces corresponding to the difference between calculated and target data as a function of alternative combinations of parameters (parameter space mapping). The consideration of surfaces in parameter space as opposed to local values or gradients leads to a better understanding of the relationships between the parameters being optimized and a given set of target data. This in turn enables for a range of target data from multiple molecules to be combined in a robust manner and for the optimal region of parameter space to be trivially identified. The effectiveness of the approach is illustrated by using the method to refine the chlorine 6-12 Lennard-Jones parameters against experimental solvation free enthalpies in water and hexane as well as the density and heat of vaporization of the liquid at atmospheric pressure for a set of 10 aromatic-chloro compounds simultaneously. Single-step perturbation is used to efficiently calculate solvation free enthalpies for a wide range of parameter combinations. The capacity of this approach to parametrize accurate and transferrable force fields is discussed.

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

Enabling Computational Nanotechnology through JavaGenes in a Cycle Scavenging Environment

NASA Technical Reports Server (NTRS)

Globus, Al; Menon, Madhu; Srivastava, Deepak; Biegel, Bryan A. (Technical Monitor)

2002-01-01

A genetic algorithm procedure is developed and implemented for fitting parameters for many-body inter-atomic force field functions for simulating nanotechnology atomistic applications using portable Java on cycle-scavenged heterogeneous workstations. Given a physics based analytic functional form for the force field, correlated parameters in a multi-dimensional environment are typically chosen to fit properties given either by experiments and/or by higher accuracy quantum mechanical simulations. The implementation automates this tedious procedure using an evolutionary computing algorithm operating on hundreds of cycle-scavenged computers. As a proof of concept, we demonstrate the procedure for evaluating the Stillinger-Weber (S-W) potential by (a) reproducing the published parameters for Si using S-W energies in the fitness function, and (b) evolving a "new" set of parameters using semi-empirical tightbinding energies in the fitness function. The "new" parameters are significantly better suited for Si cluster energies and forces as compared to even the published S-W potential.

Enhanced Particle Swarm Optimization Algorithm: Efficient Training of ReaxFF Reactive Force Fields.

PubMed

Furman, David; Carmeli, Benny; Zeiri, Yehuda; Kosloff, Ronnie

2018-06-12

Particle swarm optimization (PSO) is a powerful metaheuristic population-based global optimization algorithm. However, when it is applied to nonseparable objective functions, its performance on multimodal landscapes is significantly degraded. Here we show that a significant improvement in the search quality and efficiency on multimodal functions can be achieved by enhancing the basic rotation-invariant PSO algorithm with isotropic Gaussian mutation operators. The new algorithm demonstrates superior performance across several nonlinear, multimodal benchmark functions compared with the rotation-invariant PSO algorithm and the well-established simulated annealing and sequential one-parameter parabolic interpolation methods. A search for the optimal set of parameters for the dispersion interaction model in the ReaxFF- lg reactive force field was carried out with respect to accurate DFT-TS calculations. The resulting optimized force field accurately describes the equations of state of several high-energy molecular crystals where such interactions are of crucial importance. The improved algorithm also presents better performance compared to a genetic algorithm optimization method in the optimization of the parameters of a ReaxFF- lg correction model. The computational framework is implemented in a stand-alone C++ code that allows the straightforward development of ReaxFF reactive force fields.

Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid

NASA Astrophysics Data System (ADS)

Koller, Thomas; Ramos, Javier; Garrido, Nuno M.; Fröba, Andreas P.; Economou, Ioannis G.

2012-06-01

Three united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]+[B(CN)4]-. The atomistic charges were calculated based on the restrained electrostatic potential (RESP) of the isolated ions (abbreviated as force field 1, FF-1) and the ensemble averaged RESP (EA-RESP) method from the most stable ion pair configurations obtained by MP2/6-31G*+ calculations (abbreviated as FF-2 and FF-3). Non-electrostatic parameters for both ions were taken from the literature and Lennard-Jones parameters for the [B(CN)4]- anion were fitted in two different ways to reproduce the experimental liquid density. Molecular dynamics (MD) simulations were performed over a wide temperature range to identify the effect of the electrostatic and non-electrostatic potential on the liquid density and on transport properties such as self-diffusion coefficient and viscosity. Predicted liquid densities for the three parameter sets deviate less than 0.5% from experimental data. The molecular mobility with FF-2 and FF-3 using reduced charge sets is appreciably faster than that obtained with FF-1. FF-3 presents a refined non-electrostatic potential that leads to a notable improvement in both transport properties when compared to experimental data.

Simple Model for the Benzene Hexafluorobenzene Interaction

DOE PAGES

Tillack, Andreas F.; Robinson, Bruce H.

2017-06-05

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions,more » and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.« less

Simple Model for the Benzene Hexafluorobenzene Interaction

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

Tillack, Andreas F.; Robinson, Bruce H.

While the experimental intermolecular distance distribution functions of pure benzene and pure hexafluorobenzene are well described by transferable all-atom force fields, the interaction between the two molecules (in a 1:1 mixture) is not well simulated. We demonstrate that the parameters of the transferable force fields are adequate to describe the intermolecular distance distribution if the charges are replaced by a set of charges that are not located at the atoms. Here, the simplest model that well describes the experimental distance distribution, between benzene and hexafluorobenzene, is that of a single ellipsoid for each molecule, representing the van der Waals interactions,more » and a set of three point charges (on the axis perpendicular to the arene plane) which give the same quadrupole moment as do the all atom charges from the transferable force fields.« less

Searching the Force Field Electrostatic Multipole Parameter Space.

PubMed

Jakobsen, Sofie; Jensen, Frank

2016-04-12

We show by tensor decomposition analyses that the molecular electrostatic potential for amino acid peptide models has an effective rank less than twice the number of atoms. This rank indicates the number of parameters that can be derived from the electrostatic potential in a statistically significant way. Using this as a guideline, we investigate different strategies for deriving a reduced set of atomic charges, dipoles, and quadrupoles capable of reproducing the reference electrostatic potential with a low error. A full combinatorial search of selected parameter subspaces for N-methylacetamide and a cysteine peptide model indicates that there are many different parameter sets capable of providing errors close to that of the global minimum. Among the different reduced multipole parameter sets that have low errors, there is consensus that atoms involved in π-bonding require higher order multipole moments. The possible correlation between multipole parameters is investigated by exhaustive searches of combinations of up to four parameters distributed in all possible ways on all possible atomic sites. These analyses show that there is no advantage in considering combinations of multipoles compared to a simple approach where the importance of each multipole moment is evaluated sequentially. When combined with possible weighting factors related to the computational efficiency of each type of multipole moment, this may provide a systematic strategy for determining a computational efficient representation of the electrostatic component in force field calculations.

Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions.

PubMed

Kashefolgheta, Sadra; Vila Verde, Ana

2017-08-09

We present a set of Lennard-Jones parameters for classical, all-atom models of acetate and various alkylated and non-alkylated forms of sulfate, sulfonate and phosphate ions, optimized to reproduce their interactions with water and with the physiologically relevant sodium, ammonium and methylammonium cations. The parameters are internally consistent and are fully compatible with the Generalized Amber Force Field (GAFF), the AMBER force field for proteins, the accompanying TIP3P water model and the sodium model of Joung and Cheatham. The parameters were developed primarily relying on experimental information - hydration free energies and solution activity derivatives at 0.5 m concentration - with ab initio, gas phase calculations being used for the cases where experimental information is missing. The ab initio parameterization scheme presented here is distinct from other approaches because it explicitly connects gas phase binding energies to intermolecular interactions in solution. We demonstrate that the original GAFF/AMBER parameters often overestimate anion-cation interactions, leading to an excessive number of contact ion pairs in solutions of carboxylate ions, and to aggregation in solutions of divalent ions. GAFF/AMBER parameters lead to excessive numbers of salt bridges in proteins and of contact ion pairs between sodium and acidic protein groups, issues that are resolved by using the optimized parameters presented here.

Automated Training of ReaxFF Reactive Force Fields for Energetics of Enzymatic Reactions.

PubMed

Trnka, Tomáš; Tvaroška, Igor; Koča, Jaroslav

2018-01-09

Computational studies of the reaction mechanisms of various enzymes are nowadays based almost exclusively on hybrid QM/MM models. Unfortunately, the success of this approach strongly depends on the selection of the QM region, and computational cost is a crucial limiting factor. An interesting alternative is offered by empirical reactive molecular force fields, especially the ReaxFF potential developed by van Duin and co-workers. However, even though an initial parametrization of ReaxFF for biomolecules already exists, it does not provide the desired level of accuracy. We have conducted a thorough refitting of the ReaxFF force field to improve the description of reaction energetics. To minimize the human effort required, we propose a fully automated approach to generate an extensive training set comprised of thousands of different geometries and molecular fragments starting from a few model molecules. Electrostatic parameters were optimized with QM electrostatic potentials as the main target quantity, avoiding excessive dependence on the choice of reference atomic charges and improving robustness and transferability. The remaining force field parameters were optimized using the VD-CMA-ES variant of the CMA-ES optimization algorithm. This method is able to optimize hundreds of parameters simultaneously with unprecedented speed and reliability. The resulting force field was validated on a real enzymatic system, ppGalNAcT2 glycosyltransferase. The new force field offers excellent qualitative agreement with the reference QM/MM reaction energy profile, matches the relative energies of intermediate and product minima almost exactly, and reduces the overestimation of transition state energies by 27-48% compared with the previous parametrization.

Technologies for Developing Predictive Atomistic and Coarse-Grained Force Fields for Ionic Liquid Property Prediction

DTIC Science & Technology

2008-07-29

studied are set to zero and a constrained MM minimization is performed. It is critical that all other force field parameters (for bonds, angles, charges...identifying the symmetry of the problem and tailoring the parameterization accordingly may be critical . For Phase I, the above described procedure was...tasks and the evaluation of their properties. The tremendous number of possible ionic liquids that are within reach makes it critical that a reliable

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

PubMed Central

Dodda, Leela S.

2017-01-01

Abstract The accurate calculation of protein/nucleic acid–ligand interactions or condensed phase properties by force field-based methods require a precise description of the energetics of intermolecular interactions. Despite the progress made in force fields, small molecule parameterization remains an open problem due to the magnitude of the chemical space; the most critical issue is the estimation of a balanced set of atomic charges with the ability to reproduce experimental properties. The LigParGen web server provides an intuitive interface for generating OPLS-AA/1.14*CM1A(-LBCC) force field parameters for organic ligands, in the formats of commonly used molecular dynamics and Monte Carlo simulation packages. This server has high value for researchers interested in studying any phenomena based on intermolecular interactions with ligands via molecular mechanics simulations. It is free and open to all at jorgensenresearch.com/ligpargen, and has no login requirements. PMID:28444340

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.

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.

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

In-field experiment of electro-hydraulic tillage depth draft-position mixed control on tractor

NASA Astrophysics Data System (ADS)

Han, Jiangyi; Xia, Changgao; Shang, Gaogao; Gao, Xiang

2017-12-01

The soil condition and condition of the plow affect the tillage resistance and the maximum traction of tractor. In order to improve the adaptability of tractor tillage depth control, a multi-parameter control strategy is proposed that included tillage depth target, draft force aim and draft-position mixed ratio. In the strategy, the resistance coefficient was used to adjust the draft force target. Then, based on a JINMA1204 tractor, the electro-hydraulic hitch prototype is constructed that could set control parameters.. The fuzzy controller of draft-position mixed control is designed. After that, in-field experiments of position control was carried on, and the result of experiment shows the error of tillage depth was less than ±20mm. The experiment of draft-position control shown that the draft force and the tillage depth could be adjust by multi-parameter such as tillage depth, resistance coefficient and draft-position mixed coefficient. So that, the multi-parameter control strategy could improve the adaptability of tillage depth control in various soils and plow condition.

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/ .

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

PubMed

Wu, Xiaojing; Clavaguera, Carine; Lagardère, Louis; Piquemal, Jean-Philip; de la Lande, Aurélien

2018-05-08

We report the first parameters of the heme redox cofactors for the polarizable AMOEBA force field in both the ferric and ferrous forms. We consider two types of complexes, one with two histidine side chains as axial ligands and one with a histidine and a methionine side chain as ligands. We have derived permanent multipoles from second-order Møller-Plesset perturbation theory (MP2). The sets of parameters have been validated in a first step by comparison of AMOEBA interaction energies of heme and a collection of biologically relevant molecules with MP2 and Density Functional Theory (DFT) calculations. In a second validation step, we consider interaction energies with large aggregates comprising around 80 H 2 O molecules. These calculations are repeated for 30 structures extracted from semiempirical PM7 DM simulations. Very encouraging agreement is found between DFT and the AMOEBA force field, which results from an accurate treatment of electrostatic interactions. We finally report long (10 ns) MD simulations of cytochromes in two redox states with AMOEBA testing both the 2003 and 2014 AMOEBA water models. These simulations have been carried out with the TINKER-HP (High Performance) program. In conclusion, owing to their ubiquity in biology, we think the present work opens a wide array of applications of the polarizable AMOEBA force field on hemeproteins.

Puckering free energy of pyranoses: A NMR and metadynamics-umbrella sampling investigation

NASA Astrophysics Data System (ADS)

Autieri, E.; Sega, M.; Pederiva, F.; Guella, G.

2010-09-01

We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses described using the GROMOS 45a4 force field. The free energy landscape of Cremer-Pople puckering coordinates has been calculated for the whole series of α and β aldohexoses, showing that the current force field parameters fail in reproducing proper puckering free energy differences between chair conformers. We suggest a modification to the GROMOS 45a4 parameter set which improves considerably the agreement of simulation results with theoretical and experimental estimates of puckering free energies. We also report on the experimental measurement of altrose conformer populations by means of NMR spectroscopy, which show good agreement with the predictions of current theoretical models.

Instabilities of thin layers of conducting fluids produced by time dependent magnetic fields

NASA Astrophysics Data System (ADS)

Burguete, Javier

2011-11-01

We present the recent results of an experiment where thin layers of conducting fluids are forced by time-dependent magnetic fields perpendicular to their surface. We use as conducting fluid an In-Ga-Sn alloy, immersed in a 5% hydrocloric acid solution to prevent oxidation. The conducting layers have a circular shape, and are placed inside a set-up that produces the vertical magnetic field. Due to MHD effects, the competition between the Lorentz force and gravity triggers an instability of the free surface. The shape of this surface can adopt many different configurations, with a very rich dynamics, presenting azimuthal wave numbers between 3 and 8 for the explored parameters. The magnetic field evolves harmonically with a frequency up to 10Hz, small enough to not to observe skin depth effects and with a magnitude up to 0.1 T. Different resonant regions have been observed, for narrow windows of the forcing frequency. We have analysed the existence of thresholds for these instabilities, depending on the wave number and experimental parameters. These results are compared with others present in the literature.

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.

A Maximum-Likelihood Approach to Force-Field Calibration.

PubMed

Zaborowski, Bartłomiej; Jagieła, Dawid; Czaplewski, Cezary; Hałabis, Anna; Lewandowska, Agnieszka; Żmudzińska, Wioletta; Ołdziej, Stanisław; Karczyńska, Agnieszka; Omieczynski, Christian; Wirecki, Tomasz; Liwo, Adam

2015-09-28

A new approach to the calibration of the force fields is proposed, in which the force-field parameters are obtained by maximum-likelihood fitting of the calculated conformational ensembles to the experimental ensembles of training system(s). The maximum-likelihood function is composed of logarithms of the Boltzmann probabilities of the experimental conformations, calculated with the current energy function. Because the theoretical distribution is given in the form of the simulated conformations only, the contributions from all of the simulated conformations, with Gaussian weights in the distances from a given experimental conformation, are added to give the contribution to the target function from this conformation. In contrast to earlier methods for force-field calibration, the approach does not suffer from the arbitrariness of dividing the decoy set into native-like and non-native structures; however, if such a division is made instead of using Gaussian weights, application of the maximum-likelihood method results in the well-known energy-gap maximization. The computational procedure consists of cycles of decoy generation and maximum-likelihood-function optimization, which are iterated until convergence is reached. The method was tested with Gaussian distributions and then applied to the physics-based coarse-grained UNRES force field for proteins. The NMR structures of the tryptophan cage, a small α-helical protein, determined at three temperatures (T = 280, 305, and 313 K) by Hałabis et al. ( J. Phys. Chem. B 2012 , 116 , 6898 - 6907 ), were used. Multiplexed replica-exchange molecular dynamics was used to generate the decoys. The iterative procedure exhibited steady convergence. Three variants of optimization were tried: optimization of the energy-term weights alone and use of the experimental ensemble of the folded protein only at T = 280 K (run 1); optimization of the energy-term weights and use of experimental ensembles at all three temperatures (run 2); and optimization of the energy-term weights and the coefficients of the torsional and multibody energy terms and use of experimental ensembles at all three temperatures (run 3). The force fields were subsequently tested with a set of 14 α-helical and two α + β proteins. Optimization run 1 resulted in better agreement with the experimental ensemble at T = 280 K compared with optimization run 2 and in comparable performance on the test set but poorer agreement of the calculated folding temperature with the experimental folding temperature. Optimization run 3 resulted in the best fit of the calculated ensembles to the experimental ones for the tryptophan cage but in much poorer performance on the training set, suggesting that use of a small α-helical protein for extensive force-field calibration resulted in overfitting of the data for this protein at the expense of transferability. The optimized force field resulting from run 2 was found to fold 13 of the 14 tested α-helical proteins and one small α + β protein with the correct topologies; the average structures of 10 of them were predicted with accuracies of about 5 Å C(α) root-mean-square deviation or better. Test simulations with an additional set of 12 α-helical proteins demonstrated that this force field performed better on α-helical proteins than the previous parametrizations of UNRES. The proposed approach is applicable to any problem of maximum-likelihood parameter estimation when the contributions to the maximum-likelihood function cannot be evaluated at the experimental points and the dimension of the configurational space is too high to construct histograms of the experimental distributions.

The structure and dynamics of tornado-like vortices

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

Nolan, D.S.; Farrell, B.F.

The structure and dynamics of axisymmetric tornado-like vortices are explored with a numerical model of axisymmetric incompressible flow based on recently developed numerical methods. The model is first shown to compare favorably with previous results and is then used to study the effects of varying the major parameters controlling the vortex: the strength of the convective forcing, the strength of the rotational forcing, and the magnitude of the model eddy viscosity. Dimensional analysis of the model problem indicates that the results must depend on only two dimensionless parameters. The natural choices for these two parameters are a convective Reynolds numbermore » (based on the velocity scale associated with the convective forcing) and a parameter analogous to the swirl ratio in laboratory models. However, by examining sets of simulations with different model parameters it is found that a dimensionless parameter known as the vortex Reynolds number, which is the ratio of the far-field circulation to the eddy viscosity, is more effective than the convention swirl ratio for predicting the structure of the vortex. The parameter space defined by the choices for model parameters is further explored with large sets of numerical simulations. For much of this parameter space it is confirmed that the vortex structure and time-dependent behavior depend strongly on the vortex Reynolds number and only weakly on the convective Reynolds number. The authors also find that for higher convective Reynolds numbers, the maximum possible wind speed increases, and the rotational forcing necessary to achieve that wind speed decreases. Physical reasoning is used to explain this behavior, and implications for tornado dynamics are discussed.« less

Systematic and Automated Development of Quantum Mechanically Derived Force Fields: The Challenging Case of Halogenated Hydrocarbons.

PubMed

Prampolini, Giacomo; Campetella, Marco; De Mitri, Nicola; Livotto, Paolo Roberto; Cacelli, Ivo

2016-11-08

A robust and automated protocol for the derivation of sound force field parameters, suitable for condensed-phase classical simulations, is here tested and validated on several halogenated hydrocarbons, a class of compounds for which standard force fields have often been reported to deliver rather inaccurate performances. The major strength of the proposed protocol is that all of the parameters are derived only from first principles because all of the information required is retrieved from quantum mechanical data, purposely computed for the investigated molecule. This a priori parametrization is carried out separately for the intra- and intermolecular contributions to the force fields, respectively exploiting the Joyce and Picky programs, previously developed in our group. To avoid high computational costs, all quantum mechanical calculations were performed exploiting the density functional theory. Because the choice of the functional is known to be crucial for the description of the intermolecular interactions, a specific procedure is proposed, which allows for a reliable benchmark of different functionals against higher-level data. The intramolecular and intermolecular contribution are eventually joined together, and the resulting quantum mechanically derived force field is thereafter employed in lengthy molecular dynamics simulations to compute several thermodynamic properties that characterize the resulting bulk phase. The accuracy of the proposed parametrization protocol is finally validated by comparing the computed macroscopic observables with the available experimental counterparts. It is found that, on average, the proposed approach is capable of yielding a consistent description of the investigated set, often outperforming the literature standard force fields, or at least delivering results of similar accuracy.

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.

Application of advanced sampling and analysis methods to predict the structure of adsorbed protein on a material surface

PubMed Central

Abramyan, Tigran M.; Hyde-Volpe, David L.; Stuart, Steven J.; Latour, Robert A.

2017-01-01

The use of standard molecular dynamics simulation methods to predict the interactions of a protein with a material surface have the inherent limitations of lacking the ability to determine the most likely conformations and orientations of the adsorbed protein on the surface and to determine the level of convergence attained by the simulation. In addition, standard mixing rules are typically applied to combine the nonbonded force field parameters of the solution and solid phases the system to represent interfacial behavior without validation. As a means to circumvent these problems, the authors demonstrate the application of an efficient advanced sampling method (TIGER2A) for the simulation of the adsorption of hen egg-white lysozyme on a crystalline (110) high-density polyethylene surface plane. Simulations are conducted to generate a Boltzmann-weighted ensemble of sampled states using force field parameters that were validated to represent interfacial behavior for this system. The resulting ensembles of sampled states were then analyzed using an in-house-developed cluster analysis method to predict the most probable orientations and conformations of the protein on the surface based on the amount of sampling performed, from which free energy differences between the adsorbed states were able to be calculated. In addition, by conducting two independent sets of TIGER2A simulations combined with cluster analyses, the authors demonstrate a method to estimate the degree of convergence achieved for a given amount of sampling. The results from these simulations demonstrate that these methods enable the most probable orientations and conformations of an adsorbed protein to be predicted and that the use of our validated interfacial force field parameter set provides closer agreement to available experimental results compared to using standard CHARMM force field parameterization to represent molecular behavior at the interface. PMID:28514864

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 dynamics of copper intercalated molybdenum ditelluride

NASA Astrophysics Data System (ADS)

Onofrio, Nicolas; Guzman, David; Strachan, Alejandro

2016-11-01

Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties, and interaction with metals are needed in order to accelerate their incorporation into commercial products. Interatomic potentials enable large-scale atomistic simulations connecting first principle methods and devices. We present a ReaxFF reactive force field to describe molybdenum ditelluride and its interactions with copper. We optimized the force field parameters to describe the energetics, atomic charges, and mechanical properties of (i) layered MoTe2, Mo, and Cu in various phases, (ii) the intercalation of Cu atoms and small clusters within the van der Waals gap of MoTe2, and (iii) bond dissociation curves. The training set consists of an extensive set of first principles calculations computed using density functional theory (DFT). We validate the force field via the prediction of the adhesion of a single layer MoTe2 on a Cu(111) surface and find good agreement with DFT results not used in the training set. We characterized the mobility of the Cu ions intercalated into MoTe2 under the presence of an external electric field via finite temperature molecular dynamics simulations. The results show a significant increase in drift velocity for electric fields of approximately 0.4 V/Å and that mobility increases with Cu ion concentration.

Revisiting imidazolium based ionic liquids: Effect of the conformation bias of the [NTf2] anion studied by molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Neumann, Jan; Golub, Benjamin; Odebrecht, Lisa-Marie; Ludwig, Ralf; Paschek, Dietmar

2018-05-01

We study ionic liquids composed of 1-alkyl-3-methylimidazolium cations and bis(trifluoromethyl-sulfonyl)imide anions ([CnMIm][NTf2]) with varying chain-length n = 2, 4, 6, 8 by using molecular dynamics simulations. We show that a reparametrization of the dihedral potentials as well as charges of the [NTf2] anion leads to an improvement of the force field model introduced by Köddermann, Paschek, and Ludwig [ChemPhysChem 8, 2464 (2007)] (KPL-force field). A crucial advantage of the new parameter set is that the minimum energy conformations of the anion (trans and gauche), as deduced from ab initio calculations and Raman experiments, are now both well represented by our model. In addition, the results for [CnMIm][NTf2] show that this modification leads to an even better agreement between experiment and molecular dynamics simulation as demonstrated for densities, diffusion coefficients, vaporization enthalpies, reorientational correlation times, and viscosities. Even though we focused on a better representation of the anion conformation, also the alkyl chain-length dependence of the cation behaves closer to the experiment. We strongly encourage to use the new NGOLP (Neumann, Golub, Odebrecht, Ludwig, Paschek) force field for the [NTf2] anion instead of the earlier KPL parameter set for computer simulations aiming to describe the thermodynamics, dynamics, and also structure of imidazolium-based ionic liquids.

Extreme storm surge modelling in the North Sea. The role of the sea state, forcing frequency and spatial forcing resolution

NASA Astrophysics Data System (ADS)

Ridder, Nina; de Vries, Hylke; Drijfhout, Sybren; van den Brink, Henk; van Meijgaard, Erik; de Vries, Hans

2018-02-01

This study shows that storm surge model performance in the North Sea is mostly unaffected by the application of temporal variations of surface drag due to changes in sea state provided the choice of a suitable constant Charnock parameter in the sea-state-independent case. Including essential meteorological features on smaller scales and minimising interpolation errors by increasing forcing data resolution are shown to be more important for the improvement of model performance particularly at the high tail of the probability distribution. This is found in a modelling study using WAQUA/DCSMv5 by evaluating the influence of a realistic air-sea momentum transfer parameterization and comparing it to the influence of changes in the spatial and temporal resolution of the applied forcing fields in an effort to support the improvement of impact and climate analysis studies. Particular attention is given to the representation of extreme water levels over the past decades based on the example of the Netherlands. For this, WAQUA/DCSMv5 is forced with ERA-Interim reanalysis data. Model results are obtained from a set of different forcing fields, which either (i) include a wave-state-dependent Charnock parameter or (ii) apply a constant Charnock parameter ( α C h = 0.032) tuned for young sea states in the North Sea, but differ in their spatial and/or temporal resolution. Increasing forcing field resolution from roughly 79 to 12 km through dynamically downscaling can reduce the modelled low bias, depending on coastal station, by up to 0.25 m for the modelled extreme water levels with a 1-year return period and between 0.1 m and 0.5 m for extreme surge heights.

Magnetohydrodynamic drag reduction and its efficiency

NASA Astrophysics Data System (ADS)

Shatrov, V.; Gerbeth, G.

2007-03-01

We present results of direct numerical simulations of a turbulent channel flow influenced by electromagnetic forces. The magnetohydrodynamic Lorentz force is created by the interaction of a steady magnetic field and electric currents fed to the fluid via electrodes placed at the wall surface. Two different cases are considered. At first, a time-oscillating electric current and a steady magnetic field create a spanwise time-oscillating Lorentz force. In the second case, a stationary electric current and a steady magnetic field create a steady, mainly streamwise Lorentz force. Besides the viscous drag, the importance of the electromagnetic force acting on the wall is figured out. Regarding the energetic efficiency, it is demonstrated that in all cases a balance between applied and flow-induced electric currents improves the efficiency significantly. But even then, the case of a spanwise oscillating Lorentz force remains with a very low efficiency, whereas for the self-propelled regime in the case of a steady streamwise force, much higher efficiencies are found. Still, no set of parameters has yet been found for which an energetic breakthrough, i.e., a saved power exceeding the used power, is reached.

A free energy-based surface tension force model for simulation of multiphase flows by level-set method

NASA Astrophysics Data System (ADS)

Yuan, H. Z.; Chen, Z.; Shu, C.; Wang, Y.; Niu, X. D.; Shu, S.

2017-09-01

In this paper, a free energy-based surface tension force (FESF) model is presented for accurately resolving the surface tension force in numerical simulation of multiphase flows by the level set method. By using the analytical form of order parameter along the normal direction to the interface in the phase-field method and the free energy principle, FESF model offers an explicit and analytical formulation for the surface tension force. The only variable in this formulation is the normal distance to the interface, which can be substituted by the distance function solved by the level set method. On one hand, as compared to conventional continuum surface force (CSF) model in the level set method, FESF model introduces no regularized delta function, due to which it suffers less from numerical diffusions and performs better in mass conservation. On the other hand, as compared to the phase field surface tension force (PFSF) model, the evaluation of surface tension force in FESF model is based on an analytical approach rather than numerical approximations of spatial derivatives. Therefore, better numerical stability and higher accuracy can be expected. Various numerical examples are tested to validate the robustness of the proposed FESF model. It turns out that FESF model performs better than CSF model and PFSF model in terms of accuracy, stability, convergence speed and mass conservation. It is also shown in numerical tests that FESF model can effectively simulate problems with high density/viscosity ratio, high Reynolds number and severe topological interfacial changes.

Systematic parameter inference in stochastic mesoscopic modeling

NASA Astrophysics Data System (ADS)

Lei, Huan; Yang, Xiu; Li, Zhen; Karniadakis, George Em

2017-02-01

We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the prior knowledge that the coefficients are "sparse". The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.

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.

Upper limits to submillimetre-range forces from extra space-time dimensions.

PubMed

Long, Joshua C; Chan, Hilton W; Churnside, Allison B; Gulbis, Eric A; Varney, Michael C M; Price, John C

2003-02-27

String theory is the most promising approach to the long-sought unified description of the four forces of nature and the elementary particles, but direct evidence supporting it is lacking. The theory requires six extra spatial dimensions beyond the three that we observe; it is usually supposed that these extra dimensions are curled up into small spaces. This 'compactification' induces 'moduli' fields, which describe the size and shape of the compact dimensions at each point in space-time. These moduli fields generate forces with strengths comparable to gravity, which according to some recent predictions might be detected on length scales of about 100 microm. Here we report a search for gravitational-strength forces using planar oscillators separated by a gap of 108 micro m. No new forces are observed, ruling out a substantial portion of the previously allowed parameter space for the strange and gluon moduli forces, and setting a new upper limit on the range of the string dilaton and radion forces.

Automated parameterization of intermolecular pair potentials using global optimization techniques

NASA Astrophysics Data System (ADS)

Krämer, Andreas; Hülsmann, Marco; Köddermann, Thorsten; Reith, Dirk

2014-12-01

In this work, different global optimization techniques are assessed for the automated development of molecular force fields, as used in molecular dynamics and Monte Carlo simulations. The quest of finding suitable force field parameters is treated as a mathematical minimization problem. Intricate problem characteristics such as extremely costly and even abortive simulations, noisy simulation results, and especially multiple local minima naturally lead to the use of sophisticated global optimization algorithms. Five diverse algorithms (pure random search, recursive random search, CMA-ES, differential evolution, and taboo search) are compared to our own tailor-made solution named CoSMoS. CoSMoS is an automated workflow. It models the parameters' influence on the simulation observables to detect a globally optimal set of parameters. It is shown how and why this approach is superior to other algorithms. Applied to suitable test functions and simulations for phosgene, CoSMoS effectively reduces the number of required simulations and real time for the optimization task.

Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

DOE PAGES

Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

2016-10-04

Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study.more » Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2/H 2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.« less

Molecular dynamics study of combustion reactions in supercritical environment. Part 1: Carbon dioxide and water force field parameters refitting and critical isotherms of binary mixtures

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

Masunov, Artem E.; Atlanov, Arseniy Alekseyevich; Vasu, Subith S.

Oxy-fuel combustion process is expected to drastically increase the energy efficiency and enable easy carbon sequestration. In this technology the combustion products (carbon dioxide and water) are used to control the temperature and nitrogen is excluded from the combustion chamber, so that nitrogen oxide pollutants do not form. Therefore, in oxycombustion the carbon dioxide and water are present in large concentrations in their transcritical state, and may play an important role in kinetics. The computational chemistry methods may assist in understanding these effects, and Molecular Dynamics with ReaxFF force field seem to be a suitable tool for such a study.more » Here we investigate applicability of the ReaxFF to describe the critical phenomena in carbon dioxide and water and find that several nonbonding parameters need adjustment. We report the new parameter set, capable to reproduce the critical temperatures and pressures. Furthermore, the critical isotherms of CO 2/H 2O binary mixtures are computationally studied here for the first time and their critical parameters are reported.« less

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

PubMed

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

2015-05-12

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

Impact of 2′-hydroxyl sampling on the conformational properties of RNA: Update of the CHARMM all-atom additive force field for RNA

PubMed Central

Denning, Elizabeth J.; Priyakumar, U. Deva; Nilsson, Lennart; MacKerell, Alexander D.

2011-01-01

Here, we present an update of the CHARMM27 all-atom additive force field for nucleic acids that improves the treatment of RNA molecules. The original CHARMM27 force field parameters exhibit enhanced Watson-Crick (WC) base pair opening which is not consistent with experiment while analysis of MD simulations show the 2′-hydroxyl moiety to almost exclusively sample the O3′ orientation. Quantum mechanical studies of RNA related model compounds indicate the energy minimum associated with the O3′ orientation to be too favorable, consistent with the MD results. Optimization of the dihedral parameters dictating the energy of the 2′-hydroxyl proton targeting the QM data yielded several parameter sets, which sample both the base and O3′ orientations of the 2′-hydroxyl to varying degrees. Selection of the final dihedral parameters was based on reproduction of hydration behavior as related to a survey of crystallographic data and better agreement with experimental NMR J-coupling values. Application of the model, designated CHARMM36, to a collection of canonical and non-canonical RNA molecules reveals overall improved agreement with a range of experimental observables as compared to CHARMM27. The results also indicate the sensitivity of the conformational heterogeneity of RNA to the orientation of the 2′-hydroxyl moiety and support a model whereby the 2′-hydroxyl can enhance the probability of conformational transitions in RNA. PMID:21469161

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

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.

Systematic parameter inference in stochastic mesoscopic modeling

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

Lei, Huan; Yang, Xiu; Li, Zhen

2017-02-01

We propose a method to efficiently determine the optimal coarse-grained force field in mesoscopic stochastic simulations of Newtonian fluid and polymer melt systems modeled by dissipative particle dynamics (DPD) and energy conserving dissipative particle dynamics (eDPD). The response surfaces of various target properties (viscosity, diffusivity, pressure, etc.) with respect to model parameters are constructed based on the generalized polynomial chaos (gPC) expansion using simulation results on sampling points (e.g., individual parameter sets). To alleviate the computational cost to evaluate the target properties, we employ the compressive sensing method to compute the coefficients of the dominant gPC terms given the priormore » knowledge that the coefficients are “sparse”. The proposed method shows comparable accuracy with the standard probabilistic collocation method (PCM) while it imposes a much weaker restriction on the number of the simulation samples especially for systems with high dimensional parametric space. Fully access to the response surfaces within the confidence range enables us to infer the optimal force parameters given the desirable values of target properties at the macroscopic scale. Moreover, it enables us to investigate the intrinsic relationship between the model parameters, identify possible degeneracies in the parameter space, and optimize the model by eliminating model redundancies. The proposed method provides an efficient alternative approach for constructing mesoscopic models by inferring model parameters to recover target properties of the physics systems (e.g., from experimental measurements), where those force field parameters and formulation cannot be derived from the microscopic level in a straight forward way.« less

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering.

PubMed

Slepoy, A; Peters, M D; Thompson, A P

2007-11-30

Molecular dynamics and other molecular simulation methods rely on a potential energy function, based only on the relative coordinates of the atomic nuclei. Such a function, called a force field, approximately represents the electronic structure interactions of a condensed matter system. Developing such approximate functions and fitting their parameters remains an arduous, time-consuming process, relying on expert physical intuition. To address this problem, a functional programming methodology was developed that may enable automated discovery of entirely new force-field functional forms, while simultaneously fitting parameter values. The method uses a combination of genetic programming, Metropolis Monte Carlo importance sampling and parallel tempering, to efficiently search a large space of candidate functional forms and parameters. The methodology was tested using a nontrivial problem with a well-defined globally optimal solution: a small set of atomic configurations was generated and the energy of each configuration was calculated using the Lennard-Jones pair potential. Starting with a population of random functions, our fully automated, massively parallel implementation of the method reproducibly discovered the original Lennard-Jones pair potential by searching for several hours on 100 processors, sampling only a minuscule portion of the total search space. This result indicates that, with further improvement, the method may be suitable for unsupervised development of more accurate force fields with completely new functional forms. Copyright (c) 2007 Wiley Periodicals, Inc.

Combination Rules for Morse-Based van der Waals Force Fields.

PubMed

Yang, Li; Sun, Lei; Deng, Wei-Qiao

2018-02-15

In traditional force fields (FFs), van der Waals interactions have been usually described by the Lennard-Jones potentials. Conventional combination rules for the parameters of van der Waals (VDW) cross-termed interactions were developed for the Lennard-Jones based FFs. Here, we report that the Morse potentials were a better function to describe VDW interactions calculated by highly precise quantum mechanics methods. A new set of combination rules was developed for Morse-based FFs, in which VDW interactions were described by Morse potentials. The new set of combination rules has been verified by comparing the second virial coefficients of 11 noble gas mixtures. For all of the mixed binaries considered in this work, the combination rules work very well and are superior to all three other existing sets of combination rules reported in the literature. We further used the Morse-based FF by using the combination rules to simulate the adsorption isotherms of CH 4 at 298 K in four covalent-organic frameworks (COFs). The overall agreement is great, which supports the further applications of this new set of combination rules in more realistic simulation systems.

Thermal nanostructure: An order parameter multiscale ensemble approach

NASA Astrophysics Data System (ADS)

Cheluvaraja, S.; Ortoleva, P.

2010-02-01

Deductive all-atom multiscale techniques imply that many nanosystems can be understood in terms of the slow dynamics of order parameters that coevolve with the quasiequilibrium probability density for rapidly fluctuating atomic configurations. The result of this multiscale analysis is a set of stochastic equations for the order parameters whose dynamics is driven by thermal-average forces. We present an efficient algorithm for sampling atomistic configurations in viruses and other supramillion atom nanosystems. This algorithm allows for sampling of a wide range of configurations without creating an excess of high-energy, improbable ones. It is implemented and used to calculate thermal-average forces. These forces are then used to search the free-energy landscape of a nanosystem for deep minima. The methodology is applied to thermal structures of Cowpea chlorotic mottle virus capsid. The method has wide applicability to other nanosystems whose properties are described by the CHARMM or other interatomic force field. Our implementation, denoted SIMNANOWORLD™, achieves calibration-free nanosystem modeling. Essential atomic-scale detail is preserved via a quasiequilibrium probability density while overall character is provided via predicted values of order parameters. Applications from virology to the computer-aided design of nanocapsules for delivery of therapeutic agents and of vaccines for nonenveloped viruses are envisioned.

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.

Alchemical prediction of hydration free energies for SAMPL

PubMed Central

Mobley, David L.; Liu, Shaui; Cerutti, David S.; Swope, William C.; Rice, Julia E.

2013-01-01

Hydration free energy calculations have become important tests of force fields. Alchemical free energy calculations based on molecular dynamics simulations provide a rigorous way to calculate these free energies for a particular force field, given sufficient sampling. Here, we report results of alchemical hydration free energy calculations for the set of small molecules comprising the 2011 Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenge. Our calculations are largely based on the Generalized Amber Force Field (GAFF) with several different charge models, and we achieved RMS errors in the 1.4-2.2 kcal/mol range depending on charge model, marginally higher than what we typically observed in previous studies1-5. The test set consists of ethane, biphenyl, and a dibenzyl dioxin, as well as a series of chlorinated derivatives of each. We found that, for this set, using high-quality partial charges from MP2/cc-PVTZ SCRF RESP fits provided marginally improved agreement with experiment over using AM1-BCC partial charges as we have more typically done, in keeping with our recent findings5. Switching to OPLS Lennard-Jones parameters with AM1-BCC charges also improves agreement with experiment. We also find a number of chemical trends within each molecular series which we can explain, but there are also some surprises, including some that are captured by the calculations and some that are not. PMID:22198475

Automated Optimization of Potential Parameters

PubMed Central

Michele, Di Pierro; Ron, Elber

2013-01-01

An algorithm and software to refine parameters of empirical energy functions according to condensed phase experimental measurements are discussed. The algorithm is based on sensitivity analysis and local minimization of the differences between experiment and simulation as a function of potential parameters. It is illustrated for a toy problem of alanine dipeptide and is applied to folding of the peptide WAAAH. The helix fraction is highly sensitive to the potential parameters while the slope of the melting curve is not. The sensitivity variations make it difficult to satisfy both observations simultaneously. We conjecture that there is no set of parameters that reproduces experimental melting curves of short peptides that are modeled with the usual functional form of a force field. PMID:24015115

Representation of Ion–Protein Interactions Using the Drude Polarizable Force-Field

PubMed Central

2016-01-01

Small metal ions play critical roles in numerous biological processes. Of particular interest is how metalloenzymes are allosterically regulated by the binding of specific ions. Understanding how ion binding affects these biological processes requires atomic models that accurately treat the microscopic interactions with the protein ligands. Theoretical approaches at different levels of sophistication can contribute to a deeper understanding of these systems, although computational models must strike a balance between accuracy and efficiency in order to enable long molecular dynamics simulations. In this study, we present a systematic effort to optimize the parameters of a polarizable force field based on classical Drude oscillators to accurately represent the interactions between ions (K+, Na+, Ca2+, and Cl–) and coordinating amino-acid residues for a set of 30 biologically important proteins. By combining ab initio calculations and experimental thermodynamic data, we derive a polarizable force field that is consistent with a wide range of properties, including the geometries and interaction energies of gas-phase ion/protein-like model compound clusters, and the experimental solvation free-energies of the cations in liquids. The resulting models display significant improvements relative to the fixed-atomic-charge additive CHARMM C36 force field, particularly in their ability to reproduce the many-body electrostatic nonadditivity effects estimated from ab initio calculations. The analysis clarifies the fundamental limitations of the pairwise additivity assumption inherent in classical fixed-charge force fields, and shows its dramatic failures in the case of Ca2+ binding sites. These optimized polarizable models, amenable to computationally efficient large-scale MD simulations, set a firm foundation and offer a powerful avenue to study the roles of the ions in soluble and membrane transport proteins. PMID:25578354

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

PubMed

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

2011-02-01

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

Mixed convection flow of a nanofluid containing gyrotactic microorganisms over a stretching/shrinking sheet in the presence of magnetic field

NASA Astrophysics Data System (ADS)

Aman, Fazlina; Mohamad Khazim, Wan Nor Hafizah Wan; Mansur, Syahira

2017-09-01

Interaction of motile microorganisms and nanoparticles along with buoyancy forces will produce nanofluid bioconvection. Bioconvection happened because of the microorganisms are imposed into the nanofluid to stabilize the nanoparticles to suspend. In this paper, we investigated the problem of mixed convection flow of a nanofluid combined with gyrotactic microorganisms over a stretching/shrinking sheet under the influence of magnetic field. The nonlinear partial differential equations are transformed into a set of five similarities nonlinear ordinary differential equations by using similarity transformation, before being solved numerically. Some of the governing parameters involve in this problem are magnetic parameter, stretching/shrinking parameter, Brownian motion parameter, thermophoresis parameter and Prandtl number. Using tables and graphs, the consequences of numerous parameters on the flow and heat transfer features are examined and discussed. The results indicate that the skin friction coefficient, local Nusselt number, local Sherwood number and local density of the motile microorganisms are strongly affected by the governing parameters.

Tensor Fermi liquid parameters in nuclear matter from chiral effective field theory

NASA Astrophysics Data System (ADS)

Holt, J. W.; Kaiser, N.; Whitehead, T. R.

2018-05-01

We compute from chiral two- and three-body forces the complete quasiparticle interaction in symmetric nuclear matter up to twice nuclear matter saturation density. Second-order perturbative contributions that account for Pauli blocking and medium polarization are included, allowing for an exploration of the full set of central and noncentral operator structures permitted by symmetries and the long-wavelength limit. At the Hartree-Fock level, the next-to-next-to-leading order three-nucleon force contributes to all noncentral interactions, and their strengths grow approximately linearly with the nucleon density up to that of saturated nuclear matter. Three-body forces are shown to enhance the already strong proton-neutron effective tensor interaction, while the corresponding like-particle tensor force remains small. We also find a large isovector cross-vector interaction but small center-of-mass tensor interactions in the isoscalar and isovector channels. The convergence of the expansion of the noncentral quasiparticle interaction in Landau parameters and Legendre polynomials is studied in detail.

Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, and trimethylgermyl derivatives of 3,3-dimethyl cyclopropene V. 3,3-Dimethyl-1-(trimethylgermyl)cyclopropene

NASA Astrophysics Data System (ADS)

De Maré, G. R.; Panchenko, Yu. N.; Abramenkov, A. V.; Baird, M. S.; Tverezovsky, V. V.; Nizovtsev, A. V.; Bolesov, I. G.

2004-02-01

3,3-Dimethyl-1-(trimethylgermyl)cyclopropene ( I) was synthesised using a standard procedure. The IR and Raman spectra of I in the liquid phase were measured. The molecular geometry of I was optimised completely at the HF/6-31G* level. The HF/6-31G*//HF/6-31G* force field was calculated and scaled using the set of scale factors transferred from those determined previously for scaling the theoretical force fields of 3,3-dimethylbutene-1 and 1-methyl-, 1,2-dimethyl-, and 3,3-dimethylcyclopropene. The assignments of the observed vibrational bands were performed using the theoretical frequencies calculated from the scaled HF/6-31G*//HF/6-31G* force field and the ab initio values of the IR intensities, Raman cross-sections and depolarisation ratios. The theoretical spectra are given. The completely optimised structural parameters of I and its vibrational frequencies are compared with corresponding data of related molecules.

CHARMM Force-Fields with Modified Polyphosphate Parameters Allow Stable Simulation of the ATP-Bound Structure of Ca(2+)-ATPase.

PubMed

Komuro, Yasuaki; Re, Suyong; Kobayashi, Chigusa; Muneyuki, Eiro; Sugita, Yuji

2014-09-09

Adenosine triphosphate (ATP) is an indispensable energy source in cells. In a wide variety of biological phenomena like glycolysis, muscle contraction/relaxation, and active ion transport, chemical energy released from ATP hydrolysis is converted to mechanical forces to bring about large-scale conformational changes in proteins. Investigation of structure-function relationships in these proteins by molecular dynamics (MD) simulations requires modeling of ATP in solution and ATP bound to proteins with accurate force-field parameters. In this study, we derived new force-field parameters for the triphosphate moiety of ATP based on the high-precision quantum calculations of methyl triphosphate. We tested our new parameters on membrane-embedded sarcoplasmic reticulum Ca(2+)-ATPase and four soluble proteins. The ATP-bound structure of Ca(2+)-ATPase remains stable during MD simulations, contrary to the outcome in shorter simulations using original parameters. Similar results were obtained with the four ATP-bound soluble proteins. The new force-field parameters were also tested by investigating the range of conformations sampled during replica-exchange MD simulations of ATP in explicit water. Modified parameters allowed a much wider range of conformational sampling compared with the bias toward extended forms with original parameters. A diverse range of structures agrees with the broad distribution of ATP conformations in proteins deposited in the Protein Data Bank. These simulations suggest that the modified parameters will be useful in studies of ATP in solution and of the many ATP-utilizing proteins.

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.

A nonlinear eigenvalue problem for self-similar spherical force-free magnetic fields

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

Lerche, I.; Low, B. C.

2014-10-15

An axisymmetric force-free magnetic field B(r, θ) in spherical coordinates is defined by a function r sin θB{sub φ}=Q(A) relating its azimuthal component to its poloidal flux-function A. The power law r sin θB{sub φ}=aA|A|{sup 1/n}, n a positive constant, admits separable fields with A=(A{sub n}(θ))/(r{sup n}) , posing a nonlinear boundary-value problem for the constant parameter a as an eigenvalue and A{sub n}(θ) as its eigenfunction [B. C. Low and Y. Q Lou, Astrophys. J. 352, 343 (1990)]. A complete analysis is presented of the eigenvalue spectrum for a given n, providing a unified understanding of the eigenfunctions and the physical relationship betweenmore » the field's degree of multi-polarity and rate of radial decay via the parameter n. These force-free fields, self-similar on spheres of constant r, have basic astrophysical applications. As explicit solutions they have, over the years, served as standard benchmarks for testing 3D numerical codes developed to compute general force-free fields in the solar corona. The study presented includes a set of illustrative multipolar field solutions to address the magnetohydrodynamics (MHD) issues underlying the observation that the solar corona has a statistical preference for negative and positive magnetic helicities in its northern and southern hemispheres, respectively; a hemispherical effect, unchanging as the Sun's global field reverses polarity in successive eleven-year cycles. Generalizing these force-free fields to the separable form B=(H(θ,φ))/(r{sup n+2}) promises field solutions of even richer topological varieties but allowing for φ-dependence greatly complicates the governing equations that have remained intractable. The axisymmetric results obtained are discussed in relation to this generalization and the Parker Magnetostatic Theorem. The axisymmetric solutions are mathematically related to a family of 3D time-dependent ideal MHD solutions for a polytropic fluid of index γ = 4/3 as discussed in the Appendix.« less

MHD Forces in Quasi-Static Evolution, Catastrophe, and ``Failed'' Eruption of Solar Flux Ropes

NASA Astrophysics Data System (ADS)

Chen, James

2017-08-01

This paper presents the first unified theoretical model of flux rope dynamics---a single set of flux-rope equations in ideal MHD---to describe as one dynamical process the quasi-static evolution, catastrophic transition to eruption, cessation (``failure'') of eruption, and the post-eruption quasi-equilibria. The model is defined by the major radial {\\it and} minor radial equations of motion including pressure. The initial equilibrium is a flux rope in a background plasma with pressure $p_c(Z)$ and an overlying magnetic field $B_c(Z)$. The flux rope is initially force-free, but theevolution is not required to be force- free. A single quasi-static control parameter, the rate of increase in poloidal flux, is used for the entire process. As this parameter is slowly increased, the flux rope rises, following a sequence of quasi-static equilibria. As the apex of the flux rope rises past a critical height $Z_{crt}$, it expands on a dynamical (Alfvénic) timescale. The eruption rapidly ceases, as the stored magnetic energy of eruption is exhausted, and a new equilibrium is established at height $Z_1 > Z_{crt}$. The calculated velocity profile resembles the observed velocity profiles in ``failed'' eruptions including a damped oscillation. In the post-eruption equilibria, the outward hoop force is balanced by the tension of the toroidal self magnetic field and pressure gradient force. Thus, the flux rope does not evolve in a force-free manner. The flux rope may also expand without reaching a new equilibrium, provided a sufficient amount of poloidal flux is injected on the timescale of eruption. This scenario results in a full CME eruption. It is shown that the minor radial expansion critically couples the evolution of the toroidal self-field and pressure gradient force. No parameter regime is found in which the commonly used simplifications---near-equilibrium minor radial expansion, force-free expansion, and constant aspect ratio $R/a$ (e.g., the torus instability equation)---are valid.Work supported by the Naval Research Laboratory Base Research Program

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

Ortoleva, Peter J.

Illustrative embodiments of systems and methods for the deductive multiscale simulation of macromolecules are disclosed. In one illustrative embodiment, a deductive multiscale simulation method may include (i) constructing a set of order parameters that model one or more structural characteristics of a macromolecule, (ii) simulating an ensemble of atomistic configurations for the macromolecule using instantaneous values of the set of order parameters, (iii) simulating thermal-average forces and diffusivities for the ensemble of atomistic configurations, and (iv) evolving the set of order parameters via Langevin dynamics using the thermal-average forces and diffusivities.

Polarizable atomic multipole-based force field for DOPC and POPE membrane lipids

NASA Astrophysics Data System (ADS)

Chu, Huiying; Peng, Xiangda; Li, Yan; Zhang, Yuebin; Min, Hanyi; Li, Guohui

2018-04-01

A polarizable atomic multipole-based force field for the membrane bilayer models 1,2-dioleoyl-phosphocholine (DOPC) and 1-palmitoyl-2-oleoyl-phosphatidylethanolamine (POPE) has been developed. The force field adopts the same framework as the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) model, in which the charge distribution of each atom is represented by the permanent atomic monopole, dipole and quadrupole moments. Many-body polarization including the inter- and intra-molecular polarization is modelled in a consistent manner with distributed atomic polarizabilities. The van der Waals parameters were first transferred from existing AMOEBA parameters for small organic molecules and then optimised by fitting to ab initio intermolecular interaction energies between models and a water molecule. Molecular dynamics simulations of the two aqueous DOPC and POPE membrane bilayer systems, consisting of 72 model molecules, were then carried out to validate the force field parameters. Membrane width, area per lipid, volume per lipid, deuterium order parameters, electron density profile, etc. were consistent with experimental values.

Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies.

PubMed

Kührová, Petra; Best, Robert B; Bottaro, Sandro; Bussi, Giovanni; Šponer, Jiří; Otyepka, Michal; Banáš, Pavel

2016-09-13

The computer-aided folding of biomolecules, particularly RNAs, is one of the most difficult challenges in computational structural biology. RNA tetraloops are fundamental RNA motifs playing key roles in RNA folding and RNA-RNA and RNA-protein interactions. Although state-of-the-art Molecular Dynamics (MD) force fields correctly describe the native state of these tetraloops as a stable free-energy basin on the microsecond time scale, enhanced sampling techniques reveal that the native state is not the global free energy minimum, suggesting yet unidentified significant imbalances in the force fields. Here, we tested our ability to fold the RNA tetraloops in various force fields and simulation settings. We employed three different enhanced sampling techniques, namely, temperature replica exchange MD (T-REMD), replica exchange with solute tempering (REST2), and well-tempered metadynamics (WT-MetaD). We aimed to separate problems caused by limited sampling from those due to force-field inaccuracies. We found that none of the contemporary force fields is able to correctly describe folding of the 5'-GAGA-3' tetraloop over a range of simulation conditions. We thus aimed to identify which terms of the force field are responsible for this poor description of TL folding. We showed that at least two different imbalances contribute to this behavior, namely, overstabilization of base-phosphate and/or sugar-phosphate interactions and underestimated stability of the hydrogen bonding interaction in base pairing. The first artifact stabilizes the unfolded ensemble, while the second one destabilizes the folded state. The former problem might be partially alleviated by reparametrization of the van der Waals parameters of the phosphate oxygens suggested by Case et al., while in order to overcome the latter effect we suggest local potentials to better capture hydrogen bonding interactions.

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

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.

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

Molecular dynamics study of some non-hydrogen-bonding base pair DNA strands

NASA Astrophysics Data System (ADS)

Tiwari, Rakesh K.; Ojha, Rajendra P.; Tiwari, Gargi; Pandey, Vishnudatt; Mall, Vijaysree

2018-05-01

In order to elucidate the structural activity of hydrophobic modified DNA, the DMMO2-D5SICS, base pair is introduced as a constituent in different set of 12-mer and 14-mer DNA sequences for the molecular dynamics (MD) simulation in explicit water solvent. AMBER 14 force field was employed for each set of duplex during the 200ns production-dynamics simulation in orthogonal-box-water solvent by the Particle-Mesh-Ewald (PME) method in infinite periodic boundary conditions (PBC) to determine conformational parameters of the complex. The force-field parameters of modified base-pair were calculated by Gaussian-code using Hartree-Fock /ab-initio methodology. RMSD Results reveal that the conformation of the duplex is sequence dependent and the binding energy of the complex depends on the position of the modified base-pair in the nucleic acid strand. We found that non-bonding energy had a significant contribution to stabilising such type of duplex in comparison to electrostatic energy. The distortion produced within strands by such type of base-pair was local and destabilised the duplex integrity near to substitution, moreover the binding energy of duplex depends on the position of substitution of hydrophobic base-pair and the DNA sequence and strongly supports the corresponding experimental study.

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

A consistent S-Adenosylmethionine force field improved by dynamic Hirshfeld-I atomic charges for biomolecular simulation

NASA Astrophysics Data System (ADS)

Saez, David Adrian; Vöhringer-Martinez, Esteban

2015-10-01

S-Adenosylmethionine (AdoMet) is involved in many biological processes as cofactor in enzymes transferring its sulfonium methyl group to various substrates. Additionally, it is used as drug and nutritional supplement to reduce the pain in osteoarthritis and against depression. Due to the biological relevance of AdoMet it has been part of various computational simulation studies and will also be in the future. However, to our knowledge no rigorous force field parameter development for its simulation in biological systems has been reported. Here, we use electronic structure calculations combined with molecular dynamics simulations in explicit solvent to develop force field parameters compatible with the AMBER99 force field. Additionally, we propose new dynamic Hirshfeld-I atomic charges which are derived from the polarized electron density of AdoMet in aqueous solution to describe its electrostatic interactions in biological systems. The validation of the force field parameters and the atomic charges is performed against experimental interproton NOE distances of AdoMet in aqueous solution and crystal structures of AdoMet in the cavity of three representative proteins.

Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase

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

Smith, Dayle MA; Xiong, Yijia; Straatsma, TP

2012-05-09

Classical molecular force-field parameters describing the structure and motion of metal clusters in [NiFe] hydrogenase enzymes can be used to compare the dynamics and thermodynamics of [NiFe] under different oxidation, protonation, and ligation circumstances. Using density functional theory (DFT) calculations of small model clusters representative of the active site and the proximal, medial, and distal Fe/S metal centers and their attached protein side chains, we have calculated classical force-field parameters for [NiFe] in reduced and oxidized states, including internal coordinates, force constants, and atom-centered charges. Derived force constants revealed that cysteinate ligands bound to the metal ions are more flexiblemore » in the Ni-B active site, which has a bridging hydroxide ligand, than in the Ni-C active site, which has a bridging hydride. Ten nanosecond all-atom, explicit-solvent MD simulations of [NiFe] hydrogenase in oxidized and reduced catalytic states established the stability of the derived force-field parameters in terms of C{alpha} and metal cluster fluctuations. Average active site structures from the protein MD simulations are consistent with [NiFe] structures from the Protein Data Bank, suggesting that the derived force-field parameters are transferrable to other hydrogenases beyond the structure used for testing. A comparison of experimental H{sub 2}-production rates demonstrated a relationship between cysteinate side chain rotation and activity, justifying the use of a fully dynamic model of [NiFe] metal cluster motion.« less

Refined Dummy Atom Model of Mg(2+) by Simple Parameter Screening Strategy with Revised Experimental Solvation Free Energy.

PubMed

Jiang, Yang; Zhang, Haiyang; Feng, Wei; Tan, Tianwei

2015-12-28

Metal ions play an important role in the catalysis of metalloenzymes. To investigate metalloenzymes via molecular modeling, a set of accurate force field parameters for metal ions is highly imperative. To extend its application range and improve the performance, the dummy atom model of metal ions was refined through a simple parameter screening strategy using the Mg(2+) ion as an example. Using the AMBER ff03 force field with the TIP3P model, the refined model accurately reproduced the experimental geometric and thermodynamic properties of Mg(2+). Compared with point charge models and previous dummy atom models, the refined dummy atom model yields an enhanced performance for producing reliable ATP/GTP-Mg(2+)-protein conformations in three metalloenzyme systems with single or double metal centers. Similar to other unbounded models, the refined model failed to reproduce the Mg-Mg distance and favored a monodentate binding of carboxylate groups, and these drawbacks needed to be considered with care. The outperformance of the refined model is mainly attributed to the use of a revised (more accurate) experimental solvation free energy and a suitable free energy correction protocol. This work provides a parameter screening strategy that can be readily applied to refine the dummy atom models for metal ions.

[The analytical setting of rotary speed of centrifuge rotor and centrifugation time in chemical, biochemical and microbiological practice].

PubMed

Zolotarev, K V

2012-08-01

The researchers happen to face with suspensions in their chemical, biochemical and microbiological practice. The suspensions are the disperse systems with solid dispersed phase and liquid dispersion medium and with dispersed phase particle size > 100 nm (10-7 m). Quite often the necessity occurs to separate solid particles from liquid. To use for this purpose the precipitation in gravitation field can make the process to progress too long. In this respect an effective mode is the precipitation in the field of centrifugal forces--the centrifugation. The rotary speed of centrifuge rotor and centrifugation time can be set analytically using regularities of general dynamics and hydrodynamics. To this effect, should be written and transformed the equation of First and Second Newton Laws for suspension particle being in the field of centrifugal forces and forces of resistance of liquid and vessel wall. The force of liquid resistance depends on particle motion condition in liquid. To determine the regimen the Archimedes and Reynolds numerical dimensionless criteria are to be applied. The article demonstrates the results of these transformations as analytical inverse ratio dependence of centrifugation time from rotary speed. The calculation of series of "rate-time" data permits to choose the optimal data pair on the assumption of centrifuge capacity and practical reasonability. The results of calculations are validated by actual experimental data hence the physical mathematical apparatus can be considered as effective one. The setting progress depends both from parameter (Reynolds criterion) and data series calculation. So, the most convenient way to apply this operation is the programming approach. The article proposes to use the program Microsoft Excel and VBA programming language for this purpose. The possibility to download the file from Internet to use it for fast solution is proposed.

Computational study of some benzamidine-based inhibitors of thrombin-like snake venom proteinases

NASA Astrophysics Data System (ADS)

Henriques, Elsa S.; Nascimento, Marco A. C.; Ramos, Maria João

Pit viper venoms contain a number of serine proteinases that, despite their observed coagulant thrombin-like action in vitro, exhibit a paradoxical benign defibrinogenating (anticoagulant) action in vivo, with clinical applications in preventing thrombi and improved blood circulation. Considering that several benzamidine-based inhibitors, some highly selective to thrombin, also inhibit the enzymatic activity of such venombins, the modeling of their enzyme-inhibitor interactions could provide valuable information on the topological factors that determine the divergences in activity. The first step, and the object of the present study, was to derive the necessary set of parameters, consistent with the CHARMM force field, and to perform molecular dynamics (MD) simulations on a few selected representatives of the inhibitors in question under physiological conditions. Bonding and van der Waals parameters were derived by analogy to similar ones in the existing force field. Net atomic charges were obtained with a restrained fitting to the molecular electrostatic potential generated at B3LYP/6-31G(d) level. The parameters were refined to reproduce the available experimental geometries and crystal data, and the MD simulations of the free inhibitors in aqueous solution at 298 K provided an insightful description of their available conformational space.

The electronegativity equalization method and the split charge equilibration applied to organic systems: parametrization, validation, and comparison.

PubMed

Verstraelen, Toon; Van Speybroeck, Veronique; Waroquier, Michel

2009-07-28

An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented. These models efficiently compute atomic partial charges and are used in the development of polarizable force fields. The predicted partial charges that depend on empirical parameters are calibrated to reproduce results from quantum mechanical calculations. Recently, SQE is presented as an extension of the EEM to obtain the correct size dependence of the molecular polarizability. In this work, 12 parametrization protocols are applied to each model and the optimal parameters are benchmarked systematically. The training data for the empirical parameters comprise of MP2/Aug-CC-pVDZ calculations on 500 organic molecules containing the elements H, C, N, O, F, S, Cl, and Br. These molecules have been selected by an ingenious and autonomous protocol from an initial set of almost 500,000 small organic molecules. It is clear that the SQE model outperforms the EEM in all benchmark assessments. When using Hirshfeld-I charges for the calibration, the SQE model optimally reproduces the molecular electrostatic potential from the ab initio calculations. Applications on chain molecules, i.e., alkanes, alkenes, and alpha alanine helices, confirm that the EEM gives rise to a divergent behavior for the polarizability, while the SQE model shows the correct trends. We conclude that the SQE model is an essential component of a polarizable force field, showing several advantages over the original EEM.

All-Atom MD Simulation of DNA Condensation Using Ab Initio Derived Force Field Parameters of Cobalt(III)-Hexammine.

PubMed

Sun, Tiedong; Mirzoev, Alexander; Korolev, Nikolay; Lyubartsev, Alexander P; Nordenskiöld, Lars

2017-08-24

It is well established that the presence of the trivalent cobalt(III)-hexammine cation (CoHex 3+ ) at submillimolar concentrations leads to bundling (condensation) of double-stranded DNA molecules, which is caused by DNA-DNA attraction induced by the multivalent counterions. However, the detailed mechanism of this process is still not fully understood. Furthermore, in all-atom molecular dynamics (MD) simulations, spontaneous aggregation of several DNA oligonucleotides in the presence of CoHex 3+ has previously not been demonstrated. In order to obtain a rigorous description of CoHex 3+ -nucleic acid interactions and CoHex 3+ -induced DNA condensation to be used in MD simulations, we have derived optimized force field parameters of the CoHex 3+ ion. They were obtained from Car-Parrinello molecular dynamics simulation of a single CoHex 3+ ion in the presence of 125 water molecules. The new set of force field parameters reproduces the experimentally known transition of DNA from B- to A-form, and qualitatively describes changes of DNA and RNA persistence lengths. We then carried out a 2 μs long atomistic simulation of four DNA oligomers each consisting of 36 base pairs in the presence of CoHex 3+ . We demonstrate that, in this system, DNA molecules display attractive interactions and aggregate into bundle-like structures. This behavior depends critically on the details of the CoHex 3+ interaction with DNA. A control simulation with a similar setup but in the presence of Mg 2+ does not induce DNA-DNA attraction, which is also in agreement with experiment.

Comment to: "Martini straight: Boosting performance using a shorter cutoff and GPUs" by D.H. de Jong, S. Baoukina, H.I. Ingólfsson, and S.J. Marrink

NASA Astrophysics Data System (ADS)

Benedetti, Florian; Loison, Claire

2018-07-01

In a recent study published in this journal, de Jong et al. investigated the efficiency improvement reached thanks to new parameter sets for molecular dynamics simulations using the coarse-grained Martini force-field and its implementation in the Gromacs simulation package (de Jong et al., 2016). The advantages of the new sets are the computational efficiency and the conservation of the equilibrium properties of the Martini model. This article reports additional tests on the total energy conservation for zwitterionic lipid bilayer membranes. The results show that the conclusion by de Jong et al. on the total energy conservation of the new parameter sets, based on short simulations and homogeneous systems, is not generalizable to long lipid bilayer simulations. The energy conservation of the three parameter sets compared in their article (common, new and new-RF) differ if one analyzes sufficiently long trajectories or if one measures the total energy drifts. In practice, when total energy conservation is important for a Martini lipid bilayer simulation, we would consider either keeping the common set, or carefully testing the new-RF set for energy leaks or sources before production use.

A systematic study of superheavy nuclei for Z = 114 and beyond using the relativistic mean field approach

NASA Astrophysics Data System (ADS)

Patra, S. K.; Wu, Cheng-Li; Praharaj, C. R.; Gupta, Raj K.

1999-05-01

We have studied the structural properties of even-even, neutron deficient, Z = 114-126, superheavy nuclei in the mass region A ˜ 270-320, using an axially deformed relativistic mean field model. The calculations are performed with three parameter sets (NL1, TM1 and NL-SH), in order to see the dependence of the structural properties on the force used. The calculated ground state shapes are found to be parameter dependent. For some parameter sets, many of the nuclei are degenerate in their ground state configuration. Special attention is given to the investigation of the magic structures (spherical shell closures) in the superheavy region. We find that some known magic numbers are absent and new closed shells are predicted. Large shell gaps appear at Z = 80, 92, (114), 120 and 138, N = 138, (164), (172), 184, (198), (228) and 258, irrespective of the parameter sets used. The numbers in parenthesis are those which correspond to relatively smaller gaps. The existence of new magic numbers in the valley of superheavy elements is discussed. It is suggested that nuclei around Z = 114 and N = 164 ˜ 172 could be considered as candidates for the next search of superheavy nuclei. The existence of superheavy islands around Z = 120 and N = 172 or N = 184 double shell closure is also discussed.

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.

Exact Solution for Capillary Bridges Properties by Shooting Method

NASA Astrophysics Data System (ADS)

Qiang-Nian, Li; Jia-Qi, Zhang; Feng-Xi, Zhou

2017-04-01

The investigation of liquid bridge force acting between wet particles has great significance in many fields. In this article, the exact solution of capillary force between two unequal-sized spherical particles is investigated. Firstly, The Young-Laplace equation with moving boundary is converted into a set of ordinary differential equations with two fix point boundary using variable substitution technique, in which the gravity effects have been neglected. The geometry of the liquid bridge between two particles is solved by shooting method. After that, the gorge method is applied to calculate the capillary-bridge force that is consists of contributions from the capillary suction and surface tension. Finally, the effect of various parameters including distance between two spheres, radii of spheres, and contact angles on the capillary force are investigated. It is shown that the presented approach is an efficient and accurate algorithm for capillary force between two particles in complex situations.

Impact of Uncertainties in Meteorological Forcing Data and Land Surface Parameters on Global Estimates of Terrestrial Water Balance Components

NASA Astrophysics Data System (ADS)

Nasonova, O. N.; Gusev, Ye. M.; Kovalev, Ye. E.

2009-04-01

Global estimates of the components of terrestrial water balance depend on a technique of estimation and on the global observational data sets used for this purpose. Land surface modelling is an up-to-date and powerful tool for such estimates. However, the results of modelling are affected by the quality of both a model and input information (including meteorological forcing data and model parameters). The latter is based on available global data sets containing meteorological data, land-use information, and soil and vegetation characteristics. Now there are a lot of global data sets, which differ in spatial and temporal resolution, as well as in accuracy and reliability. Evidently, uncertainties in global data sets will influence the results of model simulations, but to which extent? The present work is an attempt to investigate this issue. The work is based on the land surface model SWAP (Soil Water - Atmosphere - Plants) and global 1-degree data sets on meteorological forcing data and the land surface parameters, provided within the framework of the Second Global Soil Wetness Project (GSWP-2). The 3-hourly near-surface meteorological data (for the period from 1 July 1982 to 31 December 1995) are based on reanalyses and gridded observational data used in the International Satellite Land-Surface Climatology Project (ISLSCP) Initiative II. Following the GSWP-2 strategy, we used a number of alternative global forcing data sets to perform different sensitivity experiments (with six alternative versions of precipitation, four versions of radiation, two pure reanalysis products and two fully hybridized products of meteorological data). To reveal the influence of model parameters on simulations, in addition to GSWP-2 parameter data sets, we produced two alternative global data sets with soil parameters on the basis of their relationships with the content of clay and sand in a soil. After this the sensitivity experiments with three different sets of parameters were performed. As a result, 16 variants of global annual estimates of water balance components were obtained. Application of alternative data sets on radiation, precipitation, and soil parameters allowed us to reveal the influence of uncertainties in input data on global estimates of water balance components.

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

NASA Astrophysics Data System (ADS)

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

2018-02-01

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

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.

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.

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

Parameterization of Ca+2-protein interactions for molecular dynamics simulations.

PubMed

Project, Elad; Nachliel, Esther; Gutman, Menachem

2008-05-01

Molecular dynamics simulations of Ca+2 ions near protein were performed with three force fields: GROMOS96, OPLS-AA, and CHARMM22. The simulations reveal major, force-field dependent, inconsistencies in the interaction between the Ca+2 ions with the protein. The variations are attributed to the nonbonded parameterizations of the Ca+2-carboxylates interactions. The simulations results were compared to experimental data, using the Ca+2-HCOO- equilibrium as a model. The OPLS-AA force field grossly overestimates the binding affinity of the Ca+2 ions to the carboxylate whereas the GROMOS96 and CHARMM22 force fields underestimate the stability of the complex. Optimization of the Lennard-Jones parameters for the Ca+2-carboxylate interactions were carried out, yielding new parameters which reproduce experimental data. Copyright 2007 Wiley Periodicals, Inc.

Understanding the sensitivity of nucleation free energies: The role of supersaturation and temperature

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

Keasler, Samuel J., E-mail: samuel.keasler@vcsu.edu; Department of Science, Valley City State University, 101 College Street SW, Valley City, North Dakota 58072; Siepmann, J. Ilja

2015-10-28

Simulations are used to investigate the vapor-to-liquid nucleation of water for several different force fields at various sets of physical conditions. The nucleation free energy barrier is found to be extremely sensitive to the force field at the same absolute conditions. However, when the results are compared at the same supersaturation and reduced temperature or the same metastability parameter and reduced temperature, then the differences in the nucleation free energies of the different models are dramatically reduced. This finding suggests that comparisons of experimental data and computational predictions are most meaningful at the same relative conditions and emphasizes the importancemore » of knowing the phase diagram of a given computational model, but such information is usually not available for models where the interaction energy is determined directly from electronic structure calculations.« less

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.

Computer Simulations of Polytetrafluoroethylene in the Solid State

NASA Astrophysics Data System (ADS)

Holt, D. B.; Farmer, B. L.; Eby, R. K.; Macturk, K. S.

1996-03-01

Force field parameters (Set I) for fluoropolymers were previously derived from MOPAC AM1 semiempirical data on model molecules. A second set (Set II) was derived from the AM1 results augmented by ab initio calculations. Both sets yield reasonable helical and phase II packing structures for polytetrafluoroethylene (PTFE) chains. However, Set I and Set II differ in the strength of van der Waals interactions, with Set II having deeper potential wells (order of magnitude). To differentiate which parameter set provides a better description of PTFE behavior, molecular dynamics simulations have been performed with Biosym Discover on clusters of PTFE chains which begin in a phase II packing environment. Added to the model are artificial constraints which allow the simulation of thermal expansion without having to define periodic boundary conditions for each specific temperature of interest. The preliminary dynamics simulations indicate that the intra- and intermolecular interactions provided by Set I are too weak. The degree of helical disorder and chain motion are high even at temperatures well below the phase II-phase IV transition temperature (19 C). Set II appears to yield a better description of PTFE in the solid state.

Calculating the sensitivity and robustness of binding free energy calculations to force field parameters

PubMed Central

Rocklin, Gabriel J.; Mobley, David L.; Dill, Ken A.

2013-01-01

Binding free energy calculations offer a thermodynamically rigorous method to compute protein-ligand binding, and they depend on empirical force fields with hundreds of parameters. We examined the sensitivity of computed binding free energies to the ligand’s electrostatic and van der Waals parameters. Dielectric screening and cancellation of effects between ligand-protein and ligand-solvent interactions reduce the parameter sensitivity of binding affinity by 65%, compared with interaction strengths computed in the gas-phase. However, multiple changes to parameters combine additively on average, which can lead to large changes in overall affinity from many small changes to parameters. Using these results, we estimate that random, uncorrelated errors in force field nonbonded parameters must be smaller than 0.02 e per charge, 0.06 Å per radius, and 0.01 kcal/mol per well depth in order to obtain 68% (one standard deviation) confidence that a computed affinity for a moderately-sized lead compound will fall within 1 kcal/mol of the true affinity, if these are the only sources of error considered. PMID:24015114

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.

Thermodynamically consistent force fields for the assembly of inorganic, organic, and biological nanostructures: the INTERFACE force field.

PubMed

Heinz, Hendrik; Lin, Tzu-Jen; Mishra, Ratan Kishore; Emami, Fateme S

2013-02-12

The complexity of the molecular recognition and assembly of biotic-abiotic interfaces on a scale of 1 to 1000 nm can be understood more effectively using simulation tools along with laboratory instrumentation. We discuss the current capabilities and limitations of atomistic force fields and explain a strategy to obtain dependable parameters for inorganic compounds that has been developed and tested over the past decade. Parameter developments include several silicates, aluminates, metals, oxides, sulfates, and apatites that are summarized in what we call the INTERFACE force field. The INTERFACE force field operates as an extension of common harmonic force fields (PCFF, COMPASS, CHARMM, AMBER, GROMACS, and OPLS-AA) by employing the same functional form and combination rules to enable simulations of inorganic-organic and inorganic-biomolecular interfaces. The parametrization builds on an in-depth understanding of physical-chemical properties on the atomic scale to assign each parameter, especially atomic charges and van der Waals constants, as well as on the validation of macroscale physical-chemical properties for each compound in comparison to measurements. The approach eliminates large discrepancies between computed and measured bulk and surface properties of up to 2 orders of magnitude using other parametrization protocols and increases the transferability of the parameters by introducing thermodynamic consistency. As a result, a wide range of properties can be computed in quantitative agreement with experiment, including densities, surface energies, solid-water interface tensions, anisotropies of interfacial energies of different crystal facets, adsorption energies of biomolecules, and thermal and mechanical properties. Applications include insight into the assembly of inorganic-organic multiphase materials, the recognition of inorganic facets by biomolecules, growth and shape preferences of nanocrystals and nanoparticles, as well as thermal transitions and nanomechanics. Limitations and opportunities for further development are also described.

Systematic parameter study of dynamo bifurcations in geodynamo simulations

NASA Astrophysics Data System (ADS)

Petitdemange, Ludovic

2018-04-01

We investigate the nature of the dynamo bifurcation in a configuration applicable to the Earth's liquid outer core, i.e. in a rotating spherical shell with thermally driven motions with no-slip boundaries. Unlike in previous studies on dynamo bifurcations, the control parameters have been varied significantly in order to deduce general tendencies. Numerical studies on the stability domain of dipolar magnetic fields found a dichotomy between non-reversing dipole-dominated dynamos and the reversing non-dipole-dominated multipolar solutions. We show that, by considering weak initial fields, the above transition disappears and is replaced by a region of bistability for which dipolar and multipolar dynamos coexist. Such a result was also observed in models with free-slip boundaries in which the geostrophic zonal flow can develop and participate to the dynamo mechanism for non-dipolar fields. We show that a similar process develops in no-slip models when viscous effects are reduced sufficiently. The following three regimes are distinguished: (i) Close to the onset of convection (Rac) with only the most critical convective mode (wave number) being present, dynamos set in supercritically in the Ekman number regime explored here and are dipole-dominated. Larger critical magnetic Reynolds numbers indicate that they are particularly inefficient. (ii) in the range 3 < Ra /Rac 10) , the relative importance of zonal flows increases with Ra in non-magnetic models. The field topology depends on the magnitude of the initial magnetic field. The dipolar branch has a subcritical behavior whereas the multipolar branch has a supercritical behavior. By approaching more realistic parameters, the extension of this bistable regime increases. A hysteretic behavior questions the common interpretation for geomagnetic reversals. Far above the dynamo threshold (by increasing the magnetic Prandtl number), Lorentz forces contribute to the first order force balance, as predicted for planetary dynamos. When Ra is sufficiently high, dipolar fields affect significantly the flow speed, the flow structure and heat transfer which is reduced by the Lorentz force regardless of the field strength. This physical regime seems to be relevant for studying geomagnetic processes.

Insight into the Properties of Cardiolipin Containing Bilayers from Molecular Dynamics Simulations, Using a Hybrid All-Atom/United-Atom Force Field.

PubMed

Aguayo, Daniel; González-Nilo, Fernando D; Chipot, Christophe

2012-05-08

Simulation of three models of cardiolipin (CL) containing membranes using a new set of parameters for tetramyristoyl and tetraoleoyl CLs has been developed in the framework of the united-atom CHARMM27-UA and the all-atom CHARMM36 force fields with the aim of performing molecular dynamics (MD) simulations of cardiolipin-containing mixed-lipid membranes. The new parameters use a hybrid representation of all-atom head groups in conjunction with implicit-hydrogen united-atom (UA) to describe the oleoyl and myristoyl chains of the CLs, in lieu of the fully atomistic description, thereby allowing longer simulations to be undertaken. The physicochemical properties of the bilayers were determined and compared with previously reported data. Furthermore, using tetramyristoyl CL mixed with POPG and POPE lipids, a mitochondrial membrane was simulated. The results presented here show the different behavior of the bilayers as a result of the lipid composition, where the length of the acyl chain and the conformation of the headgroup can be associated with the mitochondrial membrane properties. The new hybrid CL parameters prove to be well suited for the simulation of the molecular structure of CL-containing bilayers and can be extended to other lipid bilayers composed of CLs with different acyl chains or alternate head groups.

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

PubMed Central

2016-01-01

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

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

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.

Effect of field cooling heights on the levitation force of pure and starch/polystyrene/MWCNT added bulk MgB2 superconductors

NASA Astrophysics Data System (ADS)

Tripathi, D.; Dey, T. K.

2014-12-01

A series of MgB2 pellets with and without addition of carbon from different sources (viz. starch, polystyrene and carbon nanotubes) have been synthesized by solid state reaction under argon atmosphere. XRD analysis indicates a decrease in lattice parameters of MgB2 with addition of starch, polystyrene (PS) and MWCNT and confirms substitution of carbon in boron sites. The presence of nanosized carbon inclusions between the grain boundaries in the present set of samples is evident in TEM photographs. Resistivity data confirms a decrease in superconducting transition temperature (Tc0) for MgB2 doped with starch/PS/MWCNT. The effect of different field cooling heights (HIFC) at 20 K on maximum levitation force (FMLF) and maximum attractive force (FMAF) of pure MgB2 and MgB2 doped with starch/PS/MWCNT have been investigated. Except for MWCNT, doping of starch and PS in MgB2 is found to improve FMLF and FMAF and the best result is obtained for MgB2 doped with 1 wt.% PS. Levitation force measured as a function of decreasing initial field cooling height indicates exponential dependence of both maximum levitation force (FMLF) and maximum attractive force (FMAF). However, the gap distance between PM and the sample (H0AF and HMAF) corresponding to maximum attractive force (FMAF) and zero attractive force (F0AF) varies linearly and their difference remains constant. This constancy in (HMAF - H0AF) is understood in terms of constant reduction rate of magnetic flux density between H0AF and HMAF.

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.

Empirical scoring functions for advanced protein-ligand docking with PLANTS.

PubMed

Korb, Oliver; Stützle, Thomas; Exner, Thomas E

2009-01-01

In this paper we present two empirical scoring functions, PLANTS(CHEMPLP) and PLANTS(PLP), designed for our docking algorithm PLANTS (Protein-Ligand ANT System), which is based on ant colony optimization (ACO). They are related, regarding their functional form, to parts of already published scoring functions and force fields. The parametrization procedure described here was able to identify several parameter settings showing an excellent performance for the task of pose prediction on two test sets comprising 298 complexes in total. Up to 87% of the complexes of the Astex diverse set and 77% of the CCDC/Astex clean listnc (noncovalently bound complexes of the clean list) could be reproduced with root-mean-square deviations of less than 2 A with respect to the experimentally determined structures. A comparison with the state-of-the-art docking tool GOLD clearly shows that this is, especially for the druglike Astex diverse set, an improvement in pose prediction performance. Additionally, optimized parameter settings for the search algorithm were identified, which can be used to balance pose prediction reliability and search speed.

An Objective Measure of Noseband Tightness and Its Measurement Using a Novel Digital Tightness Gauge.

PubMed

Doherty, Orla; Conway, Thomas; Conway, Richard; Murray, Gerard; Casey, Vincent

2017-01-01

Noseband tightness is difficult to assess in horses participating in equestrian sports such as dressage, show jumping and three-day-eventing. There is growing concern that nosebands are commonly tightened to such an extent as to restrict normal equine behaviour and possibly cause injury. In the absence of a clear agreed definition of noseband tightness, a simple model of the equine nose-noseband interface environment was developed in order to guide further studies in this area. The normal force component of the noseband tensile force was identified as the key contributor to sub-noseband tissue compression. The model was used to inform the design of a digital tightness gauge which could reliably measure the normal force component of the noseband tensile force. A digital tightness gauge was developed to measure this parameter under nosebands fitted to bridled horses. Results are presented for field tests using two prototype designs. Prototype version three was used in field trial 1 (n = 15, frontal nasal plane sub-noseband site). Results of this trial were used to develop an ergonomically designed prototype, version 4, which was tested in a second field trial (n = 12, frontal nasal plane and lateral sub-noseband site). Nosebands were set to three tightness settings in each trial as judged by a single rater using an International Society for Equitation Science (ISES) taper gauge. Normal forces in the range 7-95 N were recorded at the frontal nasal plane while a lower range 1-28 N was found at the lateral site for the taper gauge range used in the trials. The digital tightness gauge was found to be simple to use, reliable, and safe and its use did not agitate the animals in any discernable way. A simple six point tightness scale is suggested to aid regulation implementation and the control of noseband tightness using normal force measurement as the objective tightness discriminant.

Volumetric flow rate in simulations of microfluidic devices+

NASA Astrophysics Data System (ADS)

Kovalčíková, KristÍna; Slavík, Martin; Bachratá, Katarína; Bachratý, Hynek; Bohiniková, Alžbeta

2018-06-01

In this work, we examine the volumetric flow rate of microfluidic devices. The volumetric flow rate is a parameter which is necessary to correctly set up a simulation of a real device and to check the conformity of a simulation and a laboratory experiments [1]. Instead of defining the volumetric rate at the beginning as a simulation parameter, a parameter of external force is set. The proposed hypothesis is that for a fixed set of other parameters (topology, viscosity of the liquid, …) the volumetric flow rate is linearly dependent on external force in typical ranges of fluid velocity used in our simulations. To confirm this linearity hypothesis and to find numerical limits of this approach, we test several values of the external force parameter. The tests are designed for three different topologies of simulation box and for various haematocrits. The topologies of the microfluidic devices are inspired by existing laboratory experiments [3 - 6]. The linear relationship between the external force and the volumetric flow rate is verified in orders of magnitudes similar to the values obtained from laboratory experiments. Supported by the Slovak Research and Development Agency under the contract No. APVV-15-0751 and by the Ministry of Education, Science, Research and Sport of the Slovak Republic under the contract No. VEGA 1/0643/17.

Magnetorheological rotational flow with viscous dissipation

NASA Astrophysics Data System (ADS)

Ashrafi, Nariman

2017-11-01

Effects of a magnetic field and fluid nonlinearity are investigated for the rotational flow of the Carreau-type fluid while viscous dissipation is taken into account. The governing motion and energy balance equations are coupled, adding complexity to the already highly correlated set of differential equations. The numerical solution is obtained for the narrow-gap limit and steady-state base flow. Magnetic field effect on local entropy generation due to steady two-dimensional laminar forced convection flow was investigated. This study was focused on the entropy generation characteristics and its dependency on various dimensionless parameters. The effects of the Hartmann number, the Brinkman number, and the Deborah number on the stability of the flow were investigated. The introduction of the magnetic field induces a resistive force acting in the opposite direction of the flow, thus causing its deceleration. Moreover, the study shows that the presence of magnetic field tends to slow down the fluid motion. It, however, increases the fluid temperature. Moreover, the total entropy generation number decreases as the Hartmann number and fluid elasticity increase and increases with increasing Brinkman number.

Parametrization of Stillinger-Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus

NASA Astrophysics Data System (ADS)

Jiang, Jin-Wu

2015-08-01

We propose parametrizing the Stillinger-Weber potential for covalent materials starting from the valence force-field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the equilibrium condition for each individual potential term, while the energy parameters are derived from the valence force-field model. This parametrization approach transfers the accuracy of the valence force field model to the Stillinger-Weber potential. Furthermore, the resulting Stilliinger-Weber potential supports stable molecular dynamics simulations, as each potential term is at an energy-minimum state separately at the equilibrium configuration. We employ this procedure to parametrize Stillinger-Weber potentials for single-layer MoS2 and black phosphorous. The obtained Stillinger-Weber potentials predict an accurate phonon spectrum and mechanical behaviors. We also provide input scripts of these Stillinger-Weber potentials used by publicly available simulation packages including GULP and LAMMPS.

Parametrization of Stillinger-Weber potential based on valence force field model: application to single-layer MoS2 and black phosphorus.

PubMed

Jiang, Jin-Wu

2015-08-07

We propose parametrizing the Stillinger-Weber potential for covalent materials starting from the valence force-field model. All geometrical parameters in the Stillinger-Weber potential are determined analytically according to the equilibrium condition for each individual potential term, while the energy parameters are derived from the valence force-field model. This parametrization approach transfers the accuracy of the valence force field model to the Stillinger-Weber potential. Furthermore, the resulting Stilliinger-Weber potential supports stable molecular dynamics simulations, as each potential term is at an energy-minimum state separately at the equilibrium configuration. We employ this procedure to parametrize Stillinger-Weber potentials for single-layer MoS2 and black phosphorous. The obtained Stillinger-Weber potentials predict an accurate phonon spectrum and mechanical behaviors. We also provide input scripts of these Stillinger-Weber potentials used by publicly available simulation packages including GULP and LAMMPS.

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.

An automated analysis workflow for optimization of force-field parameters using neutron scattering data

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

Lynch, Vickie E.; Borreguero, Jose M.; Bhowmik, Debsindhu

Graphical abstract: - Highlights: • An automated workflow to optimize force-field parameters. • Used the workflow to optimize force-field parameter for a system containing nanodiamond and tRNA. • The mechanism relies on molecular dynamics simulation and neutron scattering experimental data. • The workflow can be generalized to any other experimental and simulation techniques. - Abstract: Large-scale simulations and data analysis are often required to explain neutron scattering experiments to establish a connection between the fundamental physics at the nanoscale and data probed by neutrons. However, to perform simulations at experimental conditions it is critical to use correct force-field (FF) parametersmore » which are unfortunately not available for most complex experimental systems. In this work, we have developed a workflow optimization technique to provide optimized FF parameters by comparing molecular dynamics (MD) to neutron scattering data. We describe the workflow in detail by using an example system consisting of tRNA and hydrophilic nanodiamonds in a deuterated water (D{sub 2}O) environment. Quasi-elastic neutron scattering (QENS) data show a faster motion of the tRNA in the presence of nanodiamond than without the ND. To compare the QENS and MD results quantitatively, a proper choice of FF parameters is necessary. We use an efficient workflow to optimize the FF parameters between the hydrophilic nanodiamond and water by comparing to the QENS data. Our results show that we can obtain accurate FF parameters by using this technique. The workflow can be generalized to other types of neutron data for FF optimization, such as vibrational spectroscopy and spin echo.« less

Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning.

PubMed

Cole, Daniel J; Vilseck, Jonah Z; Tirado-Rives, Julian; Payne, Mike C; Jorgensen, William L

2016-05-10

Molecular mechanics force fields, which are commonly used in biomolecular modeling and computer-aided drug design, typically treat nonbonded interactions using a limited library of empirical parameters that are developed for small molecules. This approach does not account for polarization in larger molecules or proteins, and the parametrization process is labor-intensive. Using linear-scaling density functional theory and atoms-in-molecule electron density partitioning, environment-specific charges and Lennard-Jones parameters are derived directly from quantum mechanical calculations for use in biomolecular modeling of organic and biomolecular systems. The proposed methods significantly reduce the number of empirical parameters needed to construct molecular mechanics force fields, naturally include polarization effects in charge and Lennard-Jones parameters, and scale well to systems comprised of thousands of atoms, including proteins. The feasibility and benefits of this approach are demonstrated by computing free energies of hydration, properties of pure liquids, and the relative binding free energies of indole and benzofuran to the L99A mutant of T4 lysozyme.

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.

Protein Dynamics from NMR: The Slowly Relaxing Local Structure Analysis Compared with Model-Free Analysis

PubMed Central

Meirovitch, Eva; Shapiro, Yury E.; Polimeno, Antonino; Freed, Jack H.

2009-01-01

15N-1H spin relaxation is a powerful method for deriving information on protein dynamics. The traditional method of data analysis is model-free (MF), where the global and local N-H motions are independent and the local geometry is simplified. The common MF analysis consists of fitting single-field data. The results are typically field-dependent, and multi-field data cannot be fit with standard fitting schemes. Cases where known functional dynamics has not been detected by MF were identified by us and others. Recently we applied to spin relaxation in proteins the Slowly Relaxing Local Structure (SRLS) approach which accounts rigorously for mode-mixing and general features of local geometry. SRLS was shown to yield MF in appropriate asymptotic limits. We found that the experimental spectral density corresponds quite well to the SRLS spectral density. The MF formulae are often used outside of their validity ranges, allowing small data sets to be force-fitted with good statistics but inaccurate best-fit parameters. This paper focuses on the mechanism of force-fitting and its implications. It is shown that MF force-fits the experimental data because mode-mixing, the rhombic symmetry of the local ordering and general features of local geometry are not accounted for. Combined multi-field multi-temperature data analyzed by MF may lead to the detection of incorrect phenomena, while conformational entropy derived from MF order parameters may be highly inaccurate. On the other hand, fitting to more appropriate models can yield consistent physically insightful information. This requires that the complexity of the theoretical spectral densities matches the integrity of the experimental data. As shown herein, the SRLS densities comply with this requirement. PMID:16821820

Simulation studies of structure and edge tension of lipid bilayer edges: effects of tail structure and force-field.

PubMed

West, Ana; Ma, Kevin; Chung, Jonathan L; Kindt, James T

2013-08-15

Molecular dynamics simulations of lipid bilayer ribbons have been performed to investigate the structures and line tensions associated with free bilayer edges. Simulations carried out for dioleoyl phosphatidylcholine with three different force-field parameter sets yielded edge line tensions of 45 ± 2 pN, over 50% greater than the most recently reported experimentally determined value for this lipid. Edge tensions obtained from simulations of a series of phosphatidylcholine lipid bilayer ribbons with saturated acyl tails of length 12-16 carbons and with monounsaturated acyl tails of length 14-18 carbons could be correlated with the excess area associated with forming the edge, through a two-parameter fit. Saturated-tail lipids underwent local thickening near the edge, producing denser packing that correlated with lower line tensions, while unsaturated-tail lipids showed little or no local thickening. In a dipalmitoyl phosphatidylcholine ribbon initiated in a tilted gel-phase structure, lipid headgroups tended to tilt toward the nearer edge producing a herringbone pattern, an accommodation that may account for the reported edge-induced stabilization of an ordered structure at temperatures near a lipid gel-fluid phase transition.

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

NASA Astrophysics Data System (ADS)

Rai, Brajesh; Prohofsky, Earl

2003-03-01

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

All-atom force field for molecular dynamics simulations on organotransition metal solids and liquids. Application to M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) compounds.

PubMed

Bernardes, Carlos E S; Canongia Lopes, José N; Minas da Piedade, Manuel E

2013-10-31

A previously developed OPLS-based all-atom force field for organometallic compounds was extended to a series of first-, second-, and third-row transition metals based on the study of M(CO)(n) (M = Cr, Fe, Ni, Mo, Ru, or W) complexes. For materials that are solid at ambient temperature and pressure (M = Cr, Mo, W) the validation of the force field was based on reported structural data and on the standard molar enthalpies of sublimation at 298.15 K, experimentally determined by Calvet-drop microcalorimetry using samples corresponding to a specific and well-characterized crystalline phase: Δ(sub)H(m)° = 72.6 ± 0.3 kJ·mol(–1) for Cr(CO)(6), 73.4 ± 0.3 kJ·mol(–1) for Mo(CO)(6), and 77.8 ± 0.3 kJ·mol(–1) for W(CO)(6). For liquids, where problems of polymorphism or phase mixtures are absent, critically analyzed literature data were used. The force field was able to reproduce the volumetric properties of the test set (density and unit cell volume) with an average deviations smaller than 2% and the experimentally determined enthalpies of sublimation and vaporization with an accuracy better than 2.3 kJ·mol(–1). The Lennard-Jones (12-6) potential function parameters used to calculate the repulsive and dispersion contributions of the metals within the framework of the force field were found to be transferable between chromium, iron, and nickel (first row) and between molybdenum and ruthenium (second row).

Nonlinear vibration analysis of an eccentric rotor with unbalance magnetic pull

NASA Astrophysics Data System (ADS)

Song, Z.; Ma, Z.

2010-08-01

The unbalance magnetic pull of an eccentric water turbine generator set rotor has important influence on its vibration. The magnetic stiffness matrix is introduced to express the energy of the air gap magnetic field. Two vibration models are constructed through the Lagrange Equation. The difference of the two models is the boundary supporting conditions: one is rigid support and the other is elastic support through bearing. The influence of the magnetic stiffness and the elastic support on the critical speed of the rotor is studied using the Liapunov nonlinear vibration theory. The vibration amplitude of the rotor is calculated taking the magnetic stiffness and level eccentricity force into account. The sensitivity of the magnetic, mechanical and bearing parameters to the critical speed is analyzed. Some conclusions may be benefit to the study the dynamic characters of the generator set shaft system which concludes all the magnetic, mechanical and hydraulic parameters.

Rapid production of optimal-quality reduced-resolution representations of very large databases

DOEpatents

Sigeti, David E.; Duchaineau, Mark; Miller, Mark C.; Wolinsky, Murray; Aldrich, Charles; Mineev-Weinstein, Mark B.

2001-01-01

View space representation data is produced in real time from a world space database representing terrain features. The world space database is first preprocessed. A database is formed having one element for each spatial region corresponding to a finest selected level of detail. A multiresolution database is then formed by merging elements and a strict error metric is computed for each element at each level of detail that is independent of parameters defining the view space. The multiresolution database and associated strict error metrics are then processed in real time for real time frame representations. View parameters for a view volume comprising a view location and field of view are selected. The error metric with the view parameters is converted to a view-dependent error metric. Elements with the coarsest resolution are chosen for an initial representation. Data set first elements from the initial representation data set are selected that are at least partially within the view volume. The first elements are placed in a split queue ordered by the value of the view-dependent error metric. If the number of first elements in the queue meets or exceeds a predetermined number of elements or whether the largest error metric is less than or equal to a selected upper error metric bound, the element at the head of the queue is force split and the resulting elements are inserted into the queue. Force splitting is continued until the determination is positive to form a first multiresolution set of elements. The first multiresolution set of elements is then outputted as reduced resolution view space data representing the terrain features.

High quality NMR structures: a new force field with implicit water and membrane solvation for Xplor-NIH.

PubMed

Tian, Ye; Schwieters, Charles D; Opella, Stanley J; Marassi, Francesca M

2017-01-01

Structure determination of proteins by NMR is unique in its ability to measure restraints, very accurately, in environments and under conditions that closely mimic those encountered in vivo. For example, advances in solid-state NMR methods enable structure determination of membrane proteins in detergent-free lipid bilayers, and of large soluble proteins prepared by sedimentation, while parallel advances in solution NMR methods and optimization of detergent-free lipid nanodiscs are rapidly pushing the envelope of the size limit for both soluble and membrane proteins. These experimental advantages, however, are partially squandered during structure calculation, because the commonly used force fields are purely repulsive and neglect solvation, Van der Waals forces and electrostatic energy. Here we describe a new force field, and updated energy functions, for protein structure calculations with EEFx implicit solvation, electrostatics, and Van der Waals Lennard-Jones forces, in the widely used program Xplor-NIH. The new force field is based primarily on CHARMM22, facilitating calculations with a wider range of biomolecules. The new EEFx energy function has been rewritten to enable OpenMP parallelism, and optimized to enhance computation efficiency. It implements solvation, electrostatics, and Van der Waals energy terms together, thus ensuring more consistent and efficient computation of the complete nonbonded energy lists. Updates in the related python module allow detailed analysis of the interaction energies and associated parameters. The new force field and energy function work with both soluble proteins and membrane proteins, including those with cofactors or engineered tags, and are very effective in situations where there are sparse experimental restraints. Results obtained for NMR-restrained calculations with a set of five soluble proteins and five membrane proteins show that structures calculated with EEFx have significant improvements in accuracy, precision, and conformation, and that structure refinement can be obtained by short relaxation with EEFx to obtain improvements in these key metrics. These developments broaden the range of biomolecular structures that can be calculated with high fidelity from NMR restraints.

Influence of the particle parameters on the stability of magnetic dopants in a ferrolyotropic suspension

NASA Astrophysics Data System (ADS)

Appel, Ingo; Behrens, Silke

2017-06-01

The doping of liquid crystals with magnetic nanoparticles increases the magnetic susceptibility and the sensitivity to small magnetic fields. This offers interesting possibilities for controlling optical properties via external magnetic fields. The stabilization of magnetic nanoparticles in the liquid crystalline host, however, is challenging, since magnetic dipolar interactions and LC-mediated forces may result in their aggregation and even phase separation. So far, only few groups have investigated the long-term stability of these systems. In the present study, a set of magnetic iron oxide nanoparticles with different particle size, shape and surface properties was synthesized by thermal decomposition or co-precipitation. The magnetic nanoparticles were further integrated in a model liquid crystalline host (i.e., the lyotropic system potassium laurate/1-decanol/water) to investigate the effect of the different particle parameters on the stability of the resulting ferrolyotrope.

Strike a Balance: Optimization of Backbone Torsion Parameters of AMBER Polarizable Force Field for Simulations of Proteins and Peptides

PubMed Central

WANG, ZHI-XIANG; ZHANG, WEI; WU, CHUN; LEI, HONGXING; CIEPLAK, PIOTR; DUAN, YONG

2014-01-01

Based on the AMBER polarizable model (ff02), we have reoptimized the parameters related to the main-chain (Φ, Ψ) torsion angles by fitting to the Boltzmann-weighted average quantum mechanical (QM) energies of the important regions (i.e., β, PII, αR, and αL regions). Following the naming convention of the AMBER force field series, this release will be called ff02pol.rl The force field has been assessed both by energetic comparison against the QM data and by the replica exchange molecular dynamics simulations of short alanine peptides in water. For Ace-Ala-Nme, the simulated populations in the β, PII and αR regions were approximately 30, 43, and 26%, respectively. For Ace-(Ala)7-Nme, the populations in these three regions were approximately 24, 49, and 26%. Both were in qualitative agreement with the NMR and CD experimental conclusions. In comparison with the previous force field, ff02pol.rl demonstrated good balance among these three important regions. The optimized torsion parameters, together with those in ff02, allow us to carry out simulations on proteins and peptides with the consideration of polarization. PMID:16526038

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

Maximum likelihood estimation of protein kinetic parameters under weak assumptions from unfolding force spectroscopy experiments

NASA Astrophysics Data System (ADS)

Aioanei, Daniel; Samorì, Bruno; Brucale, Marco

2009-12-01

Single molecule force spectroscopy (SMFS) is extensively used to characterize the mechanical unfolding behavior of individual protein domains under applied force by pulling chimeric polyproteins consisting of identical tandem repeats. Constant velocity unfolding SMFS data can be employed to reconstruct the protein unfolding energy landscape and kinetics. The methods applied so far require the specification of a single stretching force increase function, either theoretically derived or experimentally inferred, which must then be assumed to accurately describe the entirety of the experimental data. The very existence of a suitable optimal force model, even in the context of a single experimental data set, is still questioned. Herein, we propose a maximum likelihood (ML) framework for the estimation of protein kinetic parameters which can accommodate all the established theoretical force increase models. Our framework does not presuppose the existence of a single force characteristic function. Rather, it can be used with a heterogeneous set of functions, each describing the protein behavior in the stretching time range leading to one rupture event. We propose a simple way of constructing such a set of functions via piecewise linear approximation of the SMFS force vs time data and we prove the suitability of the approach both with synthetic data and experimentally. Additionally, when the spontaneous unfolding rate is the only unknown parameter, we find a correction factor that eliminates the bias of the ML estimator while also reducing its variance. Finally, we investigate which of several time-constrained experiment designs leads to better estimators.

Nonlinear effects associated with fast magnetosonic waves and turbulent magnetic amplification in laboratory and astrophysical plasmas

NASA Astrophysics Data System (ADS)

Tiwary, PremPyari; Sharma, Swati; Sharma, Prachi; Singh, Ram Kishor; Uma, R.; Sharma, R. P.

2016-12-01

This paper presents the spatio-temporal evolution of magnetic field due to the nonlinear coupling between fast magnetosonic wave (FMSW) and low frequency slow Alfvén wave (SAW). The dynamical equations of finite frequency FMSW and SAW in the presence of ponderomotive force of FMSW (pump wave) has been presented. Numerical simulation has been carried out for the nonlinear coupled equations of finite frequency FMSW and SAW. A systematic scan of the nonlinear behavior/evolution of the pump FMSW has been done for one of the set of parameters chosen in this paper, using the coupled dynamical equations. Filamentation of fast magnetosonic wave has been considered to be responsible for the magnetic turbulence during the laser plasma interaction. The results show that the formation and growth of localized structures depend on the background magnetic field but the order of amplification does not get affected by the magnitude of the background magnetic field. In this paper, we have shown the relevance of our model for two different parameters used in laboratory and astrophysical phenomenon. We have used one set of parameters pertaining to experimental observations in the study of fast ignition of laser fusion and hence studied the turbulent structures in stellar environment. The other set corresponds to the study of magnetic field amplification in the clumpy medium surrounding the supernova remnant Cassiopeia A. The results indicate considerable randomness in the spatial structure of the magnetic field profile in both the cases and gives a sufficient indication of turbulence. The turbulent spectra have been studied and the break point has been found around k which is consistent with the observations in both the cases. The nonlinear wave-wave interaction presented in this paper may be important in understanding the turbulence in the laboratory as well as the astrophysical phenomenon.

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Microsecond-Scale MD Simulations of HIV-1 DIS Kissing-Loop Complexes Predict Bulged-In Conformation of the Bulged Bases and Reveal Interesting Differences between Available Variants of the AMBER RNA Force Fields.

PubMed

Havrila, Marek; Zgarbová, Marie; Jurečka, Petr; Banáš, Pavel; Krepl, Miroslav; Otyepka, Michal; Šponer, Jiří

2015-12-10

We report an extensive set of explicit solvent molecular dynamics (MD) simulations (∼25 μs of accumulated simulation time) of the RNA kissing-loop complex of the HIV-1 virus initiation dimerization site. Despite many structural investigations by X-ray, NMR, and MD techniques, the position of the bulged purines of the kissing complex has not been unambiguously resolved. The X-ray structures consistently show bulged-out positions of the unpaired bases, while several NMR studies show bulged-in conformations. The NMR studies are, however, mutually inconsistent regarding the exact orientations of the bases. The earlier simulation studies predicted the bulged-out conformation; however, this finding could have been biased by the short simulation time scales. Our microsecond-long simulations reveal that all unpaired bases of the kissing-loop complex stay preferably in the interior of the kissing-loop complex. The MD results are discussed in the context of the available experimental data and we suggest that both conformations are biochemically relevant. We also show that MD provides a quite satisfactory description of this RNA system, contrasting recent reports of unsatisfactory performance of the RNA force fields for smaller systems such as tetranucleotides and tetraloops. We explain this by the fact that the kissing complex is primarily stabilized by an extensive network of Watson-Crick interactions which are rather well described by the force fields. We tested several different sets of water/ion parameters but they all lead to consistent results. However, we demonstrate that a recently suggested modification of van der Waals interactions of the Cornell et al. force field deteriorates the description of the kissing complex by the loss of key stacking interactions stabilizing the interhelical junction and excessive hydrogen-bonding interactions.

Force-field parameters from the SAFT-γ equation of state for use in coarse-grained molecular simulations.

PubMed

Müller, Erich A; Jackson, George

2014-01-01

A description of fluid systems with molecular-based algebraic equations of state (EoSs) and by direct molecular simulation is common practice in chemical engineering and the physical sciences, but the two approaches are rarely closely coupled. The key for an integrated representation is through a well-defined force field and Hamiltonian at the molecular level. In developing coarse-grained intermolecular potential functions for the fluid state, one typically starts with a detailed, bottom-up quantum-mechanical or atomic-level description and then integrates out the unwanted degrees of freedom using a variety of techniques; an iterative heuristic simulation procedure is then used to refine the parameters of the model. By contrast, with a top-down technique, one can use an accurate EoS to link the macroscopic properties of the fluid and the force-field parameters. We discuss the latest developments in a top-down representation of fluids, with a particular focus on a group-contribution formulation of the statistical associating fluid theory (SAFT-γ). The accurate SAFT-γ EoS is used to estimate the parameters of the Mie force field, which can then be used with confidence in direct molecular simulations to obtain thermodynamic, structural, interfacial, and dynamical properties that are otherwise inaccessible from the EoS. This is exemplified for several prototypical fluids and mixtures, including carbon dioxide, hydrocarbons, perfluorohydrocarbons, and aqueous surfactants.

MCPB.py: A Python Based Metal Center Parameter Builder.

PubMed

Li, Pengfei; Merz, Kenneth M

2016-04-25

MCPB.py, a python based metal center parameter builder, has been developed to build force fields for the simulation of metal complexes employing the bonded model approach. It has an optimized code structure, with far fewer required steps than the previous developed MCPB program. It supports various AMBER force fields and more than 80 metal ions. A series of parametrization schemes to derive force constants and charge parameters are available within the program. We give two examples (one metalloprotein example and one organometallic compound example), indicating the program's ability to build reliable force fields for different metal ion containing complexes. The original version was released with AmberTools15. It is provided via the GNU General Public License v3.0 (GNU_GPL_v3) agreement and is free to download and distribute. MCPB.py provides a bridge between quantum mechanical calculations and molecular dynamics simulation software packages thereby enabling the modeling of metal ion centers. It offers an entry into simulating metal ions in a number of situations by providing an efficient way for researchers to handle the vagaries and difficulties associated with metal ion modeling.

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.

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

An integral equation-based numerical solver for Taylor states in toroidal geometries

NASA Astrophysics Data System (ADS)

O'Neil, Michael; Cerfon, Antoine J.

2018-04-01

We present an algorithm for the numerical calculation of Taylor states in toroidal and toroidal-shell geometries using an analytical framework developed for the solution to the time-harmonic Maxwell equations. Taylor states are a special case of what are known as Beltrami fields, or linear force-free fields. The scheme of this work relies on the generalized Debye source representation of Maxwell fields and an integral representation of Beltrami fields which immediately yields a well-conditioned second-kind integral equation. This integral equation has a unique solution whenever the Beltrami parameter λ is not a member of a discrete, countable set of resonances which physically correspond to spontaneous symmetry breaking. Several numerical examples relevant to magnetohydrodynamic equilibria calculations are provided. Lastly, our approach easily generalizes to arbitrary geometries, both bounded and unbounded, and of varying genus.

Casimir Effect in de Sitter Spacetime

NASA Astrophysics Data System (ADS)

Saharian, A. A.

2011-06-01

The vacuum expectation value of the energy-momentum tensor and the Casimir forces are investigated for a massive scalar field with an arbitrary curvature coupling parameter in the geometry of two parallel plates, on the background of de Sitter spacetime. The field is prepared in the Bunch-Davies vacuum state and is constrained to satisfy Robin boundary conditions on the plates. The vacuum energy-momentum tensor is non-diagonal, with the off-diagonal component corresponding to the energy flux along the direction normal to the plates. It is shown that the curvature of the background spacetime decisively influences the behavior of the Casimir forces at separations larger than the curvature radius of de Sitter spacetime. In dependence of the curvature coupling parameter and the mass of the field, two different regimes are realized, which exhibit monotonic or oscillatory behavior of the forces. The decay of the Casimir force at large plate separation is shown to be power-law, with independence of the value of the field mass.

Testing Dissipative Magnetosphere Model Light Curves and Spectra with Fermi Pulsars

NASA Technical Reports Server (NTRS)

Brambilla, Gabriele; Kalapotharakos, Constantinos; Harding, Alice K.; Kazanas, Demosthenes

2015-01-01

We explore the emission properties of a dissipative pulsar magnetosphere model introduced by Kalapotharakos et al. comparing its high-energy light curves and spectra, due to curvature radiation, with data collected by the Fermi LAT. The magnetosphere structure is assumed to be near the force-free solution. The accelerating electric field, inside the light cylinder (LC), is assumed to be negligible, while outside the LC it rescales with a finite conductivity (sigma). In our approach we calculate the corresponding high-energy emission by integrating the trajectories of test particles that originate from the stellar surface, taking into account both the accelerating electric field components and the radiation reaction forces. First, we explore the parameter space assuming different value sets for the stellar magnetic field, stellar period, and conductivity. We show that the general properties of the model are in a good agreement with observed emission characteristics of young gamma-ray pulsars, including features of the phase-resolved spectra. Second, we find model parameters that fit each pulsar belonging to a group of eight bright pulsars that have a published phase-resolved spectrum. The sigma values that best describe each of the pulsars in this group show an increase with the spin-down rate (E? ) and a decrease with the pulsar age, expected if pair cascades are providing the magnetospheric conductivity. Finally, we explore the limits of our analysis and suggest future directions for improving such models.

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)

Thermally and electrically controllable multiple high harmonics generation by harmonically driven quasi-two-dimensional electron gas

NASA Astrophysics Data System (ADS)

Maglevanny, I. I.; Smolar, V. A.; Karyakina, T. I.

2018-06-01

In this paper, we consider the activation processes in nonlinear meta-stable system based on a lateral (quasi-two-dimensional) superlattice and study the dynamics of such a system externally driven by a harmonic force. The internal control parameters are the longitudinal applied electric field and the sample temperature. The spontaneous transverse electric field is considered as an order parameter. The forced violations of order parameter are considered as a response of a system to periodic driving. We investigate the cooperative effects of self-organization and high harmonic forcing from the viewpoint of catastrophe theory and show the possibility of generation of third and higher odd harmonics in output signal that lead to distortion of its wave front. A higher harmonics detection strategy is further proposed and explained in detail by exploring the influences of system parameters on the response output of the system that are discussed through numerical simulations.

Improved treatment of nucleosides and nucleotides in the OPLS-AA force field

NASA Astrophysics Data System (ADS)

Robertson, Michael J.; Tirado-Rives, Julian; Jorgensen, William L.

2017-09-01

DFT calculations have been used to develop improved descriptions of the torsional energetics for nucleosides and nucleotides in the OPLS-AA force field. Scans of nucleotide dihedral angles (γ, χ, and β) and methyl phosphates provided the bases for the new torsional parameters. In addition, the angle-bending parameters of phosphodiesters and ribose were updated, and adjustments were made to existing carbohydrate torsions to better capture the sugar puckering landscape of ribose. MD simulations of nucleosides with the new parameters demonstrate a significant improvement in the ribose sugar puckering and χ angle distributions. Additionally, energy-minimization of protein-nucleotide crystal structures with the new parameters produced accurate poses.

Instabilities of Current Carrying Torus

NASA Astrophysics Data System (ADS)

Liu, Wenjuan; Qiu, J.

2010-05-01

We investigate the initial equilibrium and stability conditions for an uniform current-carrying plasma ring with a non-trivial toroidal magnetic field Bt. Realistic parameters comparable to observations are used to describe the magnetic field inside and outside the torus. The external poloidal magnetic field is assumed to fall off as a power function with decay index n (n = - d log (Bex) /d log(h)). The parameter space is explored to find all initial equilibrium solutions, at which perturbation is introduced. It is shown that with non-trivial toroidal field, the current ring attains equilibrium with a weaker external field. It is also shown that the torus attains equilibrium at higher altitude when the external field decays more rapidly (greater n) or the ratio of the toroidal flux in the torus to the external field increases. We further study stabilities of the torus at equilibrium by defining a critical decay index ncr (Kliem and Török 2006). A sufficiently strong toroidal field can completely suppress the torus instability due to the current hoop force. With a weak toroidal field, similar to the case of Bt=0, the instability occurs when the external magnetic field declines rapidly with height when the field decay index n>ncr. For realistic sets of parameters, the equilibrium height is within 10 solar radii, and the effective ncr is in the range of 1.0-1.6. The critical decay index increases when the ratio of the toroidal flux to the external field decreases. This work is supported by NSF CAREER grant ATM-0748428.

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.

The Impact of Model and Rainfall Forcing Errors on Characterizing Soil Moisture Uncertainty in Land Surface Modeling

NASA Technical Reports Server (NTRS)

Maggioni, V.; Anagnostou, E. N.; Reichle, R. H.

2013-01-01

The contribution of rainfall forcing errors relative to model (structural and parameter) uncertainty in the prediction of soil moisture is investigated by integrating the NASA Catchment Land Surface Model (CLSM), forced with hydro-meteorological data, in the Oklahoma region. Rainfall-forcing uncertainty is introduced using a stochastic error model that generates ensemble rainfall fields from satellite rainfall products. The ensemble satellite rain fields are propagated through CLSM to produce soil moisture ensembles. Errors in CLSM are modeled with two different approaches: either by perturbing model parameters (representing model parameter uncertainty) or by adding randomly generated noise (representing model structure and parameter uncertainty) to the model prognostic variables. Our findings highlight that the method currently used in the NASA GEOS-5 Land Data Assimilation System to perturb CLSM variables poorly describes the uncertainty in the predicted soil moisture, even when combined with rainfall model perturbations. On the other hand, by adding model parameter perturbations to rainfall forcing perturbations, a better characterization of uncertainty in soil moisture simulations is observed. Specifically, an analysis of the rank histograms shows that the most consistent ensemble of soil moisture is obtained by combining rainfall and model parameter perturbations. When rainfall forcing and model prognostic perturbations are added, the rank histogram shows a U-shape at the domain average scale, which corresponds to a lack of variability in the forecast ensemble. The more accurate estimation of the soil moisture prediction uncertainty obtained by combining rainfall and parameter perturbations is encouraging for the application of this approach in ensemble data assimilation systems.

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.

Nonlinear Waves In A Stenosed Elastic Tube Filled With Viscous Fluid: Forced Perturbed Korteweg-De Vries Equation

NASA Astrophysics Data System (ADS)

Gaik*, Tay Kim; Demiray, Hilmi; Tiong, Ong Chee

In the present work, treating the artery as a prestressed thin-walled and long circularly cylindrical elastic tube with a mild symmetrical stenosis and the blood as an incompressible Newtonian fluid, we have studied the pro pagation of weakly nonlinear waves in such a composite medium, in the long wave approximation, by use of the reductive perturbation method. By intro ducing a set of stretched coordinates suitable for the boundary value type of problems and expanding the field variables into asymptotic series of the small-ness parameter of nonlinearity and dispersion, we obtained a set of nonlinear differential equations governing the terms at various order. By solving these nonlinear differential equations, we obtained the forced perturbed Korteweg-de Vries equation with variable coefficient as the nonlinear evolution equation. By use of the coordinate transformation, it is shown that this type of nonlinear evolution equation admits a progressive wave solution with variable wave speed.

Conformational ensembles of RNA oligonucleotides from integrating NMR and molecular simulations.

PubMed

Bottaro, Sandro; Bussi, Giovanni; Kennedy, Scott D; Turner, Douglas H; Lindorff-Larsen, Kresten

2018-05-01

RNA molecules are key players in numerous cellular processes and are characterized by a complex relationship between structure, dynamics, and function. Despite their apparent simplicity, RNA oligonucleotides are very flexible molecules, and understanding their internal dynamics is particularly challenging using experimental data alone. We show how to reconstruct the conformational ensemble of four RNA tetranucleotides by combining atomistic molecular dynamics simulations with nuclear magnetic resonance spectroscopy data. The goal is achieved by reweighting simulations using a maximum entropy/Bayesian approach. In this way, we overcome problems of current simulation methods, as well as in interpreting ensemble- and time-averaged experimental data. We determine the populations of different conformational states by considering several nuclear magnetic resonance parameters and point toward properties that are not captured by state-of-the-art molecular force fields. Although our approach is applied on a set of model systems, it is fully general and may be used to study the conformational dynamics of flexible biomolecules and to detect inaccuracies in molecular dynamics force fields.

Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization.

PubMed

Mazack, Michael J M; Gao, Jiali

2014-05-28

The explicit polarization (X-Pol) theory is a fragment-based quantum chemical method that explicitly models the internal electronic polarization and intermolecular interactions of a chemical system. X-Pol theory provides a framework to construct a quantum mechanical force field, which we have extended to liquid hydrogen fluoride (HF) in this work. The parameterization, called XPHF, is built upon the same formalism introduced for the XP3P model of liquid water, which is based on the polarized molecular orbital (PMO) semiempirical quantum chemistry method and the dipole-preserving polarization consistent point charge model. We introduce a fluorine parameter set for PMO, and find good agreement for various gas-phase results of small HF clusters compared to experiments and ab initio calculations at the M06-2X/MG3S level of theory. In addition, the XPHF model shows reasonable agreement with experiments for a variety of structural and thermodynamic properties in the liquid state, including radial distribution functions, interaction energies, diffusion coefficients, and densities at various state points.

Theoretical and experimental studies in support of the geophysical fluid flow experiment

NASA Technical Reports Server (NTRS)

Hart, J.; Toomre, J.

1985-01-01

Meteorologists and astrophysicists interested in large scale planetary and solar circulations have come to recognize the importance of rotation and stratification in determining the character of these flows. In particular, the effect of latitude-dependent Coriolis force on nonlinear convection is thought to play a crucial role in such phenomena as differential rotation on the Sun, cloud band orientation on Jupiter, and the generation of magnetic fields in thermally driven dynamos. The continuous low-gravity environment of the orbiting space shuttle offers a unique opportunity to make laboratory studies of such large-scale thermally driven flows under the constraint imposed by rotation and sphericity. This is possible because polarization forces in a dielectric liquid, which are linearly dependent on fluid temperature, give rise to an effectively radial buoyancy force when a radial electrostatic field is imposed. The Geophysical Fluid Flow Cell (GFFC) is an implementation of this ideal in which fluid is contained between two rotating hemispheres that are differentially heated and stressed with a large a-c voltage. The experiment, to be flown on Spacelab III (currently set for launch April 29, 1985), will explore non-linear mode selection and high Rayleigh number turbulence in a rotating convecting spherical shell of liquid. Experiments will be carried out in a low driving parameter range where some limited numerical experimentation is currently feasible, as well as in a parameter range significantly beyond numerical computation for many years.

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.

Organic ion association in aqueous phase and ab initio-based force fields: The case of carboxylate/ammonium salts

NASA Astrophysics Data System (ADS)

Houriez, Céline; Vallet, Valérie; Réal, Florent; Meot-Ner Mautner, Michael; Masella, Michel

2017-10-01

We performed molecular dynamics simulations of carboxylate/methylated ammonium ion pairs solvated in bulk water and of carboxylate/methylated ammonium salt solutions at ambient conditions using an ab initio-based polarizable force field whose parameters are assigned to reproduce only high end quantum computations, at the Møller-Plesset second-order perturbation theory/complete basis set limit level, regarding single ions and ion pairs as isolated and micro-hydrated in gas phase. Our results agree with the available experimental results regarding carboxylate/ammonium salt solutions. For instance, our force field approach predicts the percentage of acetate associated with ammonium ions in CH3 COO-/CH3 NH3+ solutions at the 0.2-0.8M concentration scale to range from 14% to 35%, in line with the estimates computed from the experimental ion association constant in liquid water. Moreover our simulations predict the number of water molecules released from the ion first hydration shell to the bulk upon ion association to be about 2.0 ± 0.6 molecules for acetate/protonated amine ion pairs, 3.1 ± 1.5 molecules for the HCOO-/NH4+ pair and 3.3 ± 1.2 molecules for the CH3COO-/(CH3)4N+ pair. For protonated amine-based ion pairs, these values are in line with experiment for alkali/halide pairs solvated in bulk water. All these results demonstrate the promising feature of ab initio-based force fields, i.e., their capacity in accurately modeling chemical systems that cannot be readily investigated using available experimental techniques.

Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

PubMed Central

KAMINSKI, GEORGE A.; STERN, HARRY A.; BERNE, B. J.; FRIESNER, RICHARD A.; CAO, YIXIANG X.; MURPHY, ROBERT B.; ZHOU, RUHONG; HALGREN, THOMAS A.

2014-01-01

We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level ab initio data as a target for fitting allows us to avoid the problem of the lack of detailed experimental data. Using the fast and reliable quantum mechanical methods supplies robust fitting data for the resulting parameter sets. As a result, gas-phase many-body effects for dipeptides are captured within the average RMSD of 0.22 kcal/mol from their ab initio values, and conformational energies for the di- and tetrapeptides are reproduced within the average RMSD of 0.43 kcal/mol from their quantum mechanical counterparts. The latter is achieved in part because of application of a novel torsional fitting technique recently developed in our group, which has already been used to greatly improve accuracy of the peptide conformational equilibrium prediction with the OPLS-AA force field.1 Finally, we have employed the newly developed first-generation model in computing gas-phase conformations of real proteins, as well as in molecular dynamics studies of the systems. The results show that, although the overall accuracy is no better than what can be achieved with a fixed-charges model, the methodology produces robust results, permits reasonably low computational cost, and avoids other computational problems typical for polarizable force fields. It can be considered as a solid basis for building a more accurate and complete second-generation model. PMID:12395421

Impact of Short-Range Forces on Defect Production from High-Energy Collisions

DOE PAGES

Stoller, R. E.; Tamm, A.; Béland, L. K.; ...

2016-04-25

Primary radiation damage formation in solid materials typically involves collisions between atoms that have up to a few hundred keV of kinetic energy. The distance between two colliding atoms can approach 0.05 nm during these collisions. At such small atomic separations, force fields fitted to equilibrium properties tend to significantly underestimate the potential energy of the colliding dimer. To enable molecular dynamics simulations of high-energy collisions, it is common practice to use a screened Coulomb force field to describe the interactions and to smoothly join this to the equilibrium force field at a suitable interatomic spacing. But, there is nomore » accepted standard method for choosing the parameters used in the joining process, and our results prove that defect production is sensitive to how the force fields are linked. A new procedure is presented that involves the use of ab initio calculations to determine the magnitude and spatial dependence of the pair interactions at intermediate distances, along with systematic criteria for choosing the joining parameters. Results are presented for the case of nickel, which demonstrate the use and validity of the procedure.« 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.

Experiments on waves under impulsive wind forcing in view of the Phillips (1957) theory

NASA Astrophysics Data System (ADS)

Shemer, Lev; Zavadsky, Andrey

2016-11-01

Only limited information is currently available on the initial stages of wind-waves growth from rest under sudden wind forcing; the mechanisms leading to the appearance of waves are still not well understood. In the present work, waves emerging in a small-scale laboratory facility under the action of step-like turbulent wind forcing are studied using capacitance and laser slope gauges. Measurements are performed at a number of fetches and for a range of wind velocities. Taking advantage of the fully automated experimental procedure, at least 100 independent realizations are recorded for each wind velocity at every fetch. The accumulated data sets allow calculating ensemble-averaged values of the measured parameters as a function of time elapsed from the blower activation. The accumulated results on the temporal variation of wind-wave field initially at rest allow quantitative comparison with the theory of Phillips (1957). Following Phillips, appearance of the initial detectable ripples was considered first, while the growth of short gravity waves at later times was analyzed separately. Good qualitative and partial quantitative agreement between the Phillips predictions and the measurements was obtained for both those stages of the initial wind-wave field evolution.

Mechanical testing and development of the helical field coil joint for the Advanced Toroidal Facility

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

Nelson, B.E.; Bryan, W.E.; Goranson, P.L.

1985-01-01

The helical field (HF) coil set for the Advanced Toroidal Facility (ATF) is an M = 12, l = 2, constant-ratio torsatron winding consisting of 2 coils, each with 14 turns of heavy copper conductor. The coils are divided into 24 identical segments to facilitate fabrication and minimize the assembly schedule. The segments are connected across through-bolted lap joints that must carry up to 124,000 A per turn for 5 s or 62,500 A steady-state. In addition, the joints must carry the high magnetic and thermal loads induced in the conductor and still fit within the basic 140- by 30-mmmore » copper envelope. Extensive testing and development were undertaken to verify and refine the basic joint design. Tests included assembly force and clamping force for various types of misalignment; joint resistance as a function of clamping force; clamp bolt relaxation due to thermal cycling; fatigue testing of full-size, multiturn joint prototypes; and low-cycle fatigue and tensile tests of annealed CDA102 copper. The required performance parameters and actual test results, as well as the final joint configuration, are presented. 2 refs., 9 figs., 4 tabs.« less

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

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

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

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

PubMed Central

2015-01-01

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

Spatial buckling analysis of current-carrying nanowires in the presence of a longitudinal magnetic field accounting for both surface and nonlocal effects

NASA Astrophysics Data System (ADS)

Foroutan, Shahin; Haghshenas, Amin; Hashemian, Mohammad; Eftekhari, S. Ali; Toghraie, Davood

2018-03-01

In this paper, three-dimensional buckling behavior of nanowires was investigated based on Eringen's Nonlocal Elasticity Theory. The electric current-carrying nanowires were affected by a longitudinal magnetic field based upon the Lorentz force. The nanowires (NWs) were modeled based on Timoshenko beam theory and the Gurtin-Murdoch's surface elasticity theory. Generalized Differential Quadrature (GDQ) method was used to solve the governing equations of the NWs. Two sets of boundary conditions namely simple-simple and clamped-clamped were applied and the obtained results were discussed. Results demonstrated the effect of electric current, magnetic field, small-scale parameter, slenderness ratio, and nanowires diameter on the critical compressive buckling load of nanowires. As a key result, increasing the small-scale parameter decreased the critical load. By the same token, increasing the electric current, magnetic field, and slenderness ratio resulted in a decrease in the critical load. As the slenderness ratio increased, the effect of nonlocal theory decreased. In contrast, by expanding the NWs diameter, the nonlocal effect increased. Moreover, in the present article, the critical values of the magnetic field of strength and slenderness ratio were revealed, and the roles of the magnetic field, slenderness ratio, and NWs diameter on higher buckling loads were discussed.

Finite element analysis and performance study of switched reluctance generator

NASA Astrophysics Data System (ADS)

Zhang, Qianhan; Guo, Yingjun; Xu, Qi; Yu, Xiaoying; Guo, Yajie

2017-03-01

Analyses a three-phase 12/8 switched reluctance generator (SRG) which is based on its structure and performance principle. The initial size data were calculated by MathCAD, and the simulation model was set up in the ANSOFT software environment with the maximum efficiency and the maximum output power as the main reference parameters. The outer diameter of the stator and the inner diameter of the rotor were parameterized. The static magnetic field distribution, magnetic flux, magnetic energy, torque, inductance characteristics, back electromotive force and phase current waveform of SRG is obtained by analyzing the static magnetic field and the steady state motion of two-dimensional transient magnetic field in ANSOFT environment. Finally, the experimental data of the prototype are compared with the simulation results, which provide a reliable basis for the design and research of SRG wind turbine system.

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.

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.

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

Astrophysical tests of modified gravity: Constraints from distance indicators in the nearby universe

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

Jain, Bhuvnesh; Vikram, Vinu; Sakstein, Jeremy

2013-12-10

We use distance measurements in the nearby universe to carry out new tests of gravity, surpassing other astrophysical tests by over two orders of magnitude for chameleon theories. The three nearby distance indicators—cepheids, tip of the red giant branch (TRGB) stars, and water masers—operate in gravitational fields of widely different strengths. This enables tests of scalar-tensor gravity theories because they are screened from enhanced forces to different extents. Inferred distances from cepheids and TRGB stars are altered (in opposite directions) over a range of chameleon gravity theory parameters well below the sensitivity of cosmological probes. Using published data, we havemore » compared cepheid and TRGB distances in a sample of unscreened dwarf galaxies within 10 Mpc. We use a comparable set of screened galaxies as a control sample. We find no evidence for the order unity force enhancements expected in these theories. Using a two-parameter description of the models (the coupling strength and background field value), we obtain constraints on both the chameleon and symmetron screening scenarios. In particular we show that f(R) models with background field values f {sub R0} above 5 × 10{sup –7} are ruled out at the 95% confidence level. We also compare TRGB and maser distances to the galaxy NGC 4258 as a second test for larger field values. While there are several approximations and caveats in our study, our analysis demonstrates the power of gravity tests in the local universe. We discuss the prospects for additional improved tests with future observations.« less

Use of Molecular Modeling to Determine the Interaction and Competition of Gases within Coal for Carbon Dioxide Sequestration

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

Jeffrey D. Evanseck; Jeffry D. Madura

A 3-dimensional coal structural model for the Argonne Premium Coal Pocahontas No. 3 has been generated. The model was constructed based on the wealth of structural information available in the literature with the enhancement that the structural diversity within the structure was represented implicitly (for the first time) based on image analysis of HRTEM in combination with LDMS data. The complex and large structural model (>10,000 carbon atoms) will serve as a basis for examining the interaction of gases within this low volatile bituminous coal. Simulations are of interest to permit reasonable simulations of the host-guest interactions with regard tomore » carbon dioxide sequestration within coal and methane displacement from coal. The molecular structure will also prove useful in examining other coal related behavior such as solvent swelling, liquefaction and other properties. Molecular models of CO{sub 2} have been evaluated with water to analyze which classical molecular force-field parameters are the most reasonable to predict the interactions of CO{sub 2} with water. The comparison of the molecular force field models was for a single CO{sub 2}-H{sub 2}O complex and was compared against first principles quantum mechanical calculations. The interaction energies and the electrostatic interaction distances were used as criteria in the comparison. The ab initio calculations included Hartree-Fock, B3LYP, and Moeller-Plesset 2nd, 3rd, and 4th order perturbation theories with basis sets up to the aug-cc-pvtz basis set. The Steele model was the best literature model, when compared to the ab initio data, however, our new CO{sub 2} model reproduces the QM data significantly better than the Steele force-field model.« less

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.

An investigation of shoulder forces in active shoulder tackles in rugby union football.

PubMed

Usman, Juliana; McIntosh, Andrew S; Fréchède, Bertrand

2011-11-01

In rugby union football the tackle is the most frequently executed skill and one most associated with injury, including shoulder injury to the tackler. Despite the importance of the tackle, little is known about the magnitude of shoulder forces in the tackle and influencing factors. The objectives of the study were to measure the shoulder force in the tackle, as well as the effects of shoulder padding, skill level, side of body, player size, and experimental setting on shoulder force. Experiments were conducted in laboratory and field settings using a repeated measures design. Thirty-five participants were recruited to the laboratory and 98 to the field setting. All were male aged over 18 years with rugby experience. The maximum force applied to the shoulder in an active shoulder tackle was measured with a custom built forceplate incorporated into a 45 kg tackle bag. The overall average maximum shoulder force was 1660 N in the laboratory and 1997 N in the field. This difference was significant. The shoulder force for tackling without shoulder pads was 1684 N compared to 1635 N with shoulder pads. There was no difference between the shoulder forces on the dominant and non-dominant sides. Shoulder force reduced with tackle repetition. No relationship was observed between player skill level and size. A substantial force can be applied to the shoulder and to an opponent in the tackle. This force is within the shoulder's injury tolerance range and is unaffected by shoulder pads. Copyright © 2011 Sports Medicine Australia. Published by Elsevier Ltd. All rights reserved.

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.

Guiding-center equations for electrons in ultraintense laser fields

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

Moore, J.E.; Fisch, N.J.

1994-01-01

The guiding-center equations are derived for electrons in arbitrarily intense laser fields also subject to external fields and ponderomotive forces. Exhibiting the relativistic mass increase of the oscillating electrons, a simple frame-invariant equation is shown to govern the behavior of the electrons for sufficiently weak background fields and ponderomotive forces. The parameter regime for which such a formulation is valid is made precise, and some predictions of the equation are checked by numerical simulation.

The torsional energy profile of 1,2-diphenylethane: an ab initio study

NASA Astrophysics Data System (ADS)

Ivanov, Petko M.

1997-08-01

Ab initio molecular orbital calculations were carried out for the antiperiplanar (ap), the synclinal (sc), phenyl/phenyl eclipsed (syn barrier), and phenyl/H eclipsed (ap/sc barrier) conformations of 1,2-diphenylethane, and the energy ordering of conformations thus obtained was compared with the torsional energy profile estimated with the MM2 and MM3 molecular mechanics force fields. The basis set effect on the results was studied at the restricted Hartree-Fock (RHF) self-consistent field (SCF) level of theory, and the electron correlation energies were corrected by the second-order (MP2) Møller-Plesset perturbation treatment using the 6-31G * basis set. The performance of a DFT model (Becke-style three-parameter hybrid method using the correlation functional of Lee, Yang and Parr, B3LYP) was also tested to assess relative energies of the conformations using two basis sets, 6-31G * and 6-311G **. The RHF and B3LYP results are qualitatively the same, while the MP2 calculations produced significant differences in the geometries and reversed the order of preference for the antiperiplanar and the synclinal conformations.

The evaluation and validation of copper (II) force field parameters of the Auxiliary Activity family 9 enzymes

NASA Astrophysics Data System (ADS)

Moses, Vuyani; Tastan Bishop, Özlem; Lobb, Kevin A.

2017-06-01

The Auxiliary Activity family 9 (AA9) proteins are Cu2+ coordinating enzymes which are crucial for the early stages of cellulose degradation. In this study, the force field parameters for copper-containing bonds in the Type 1 AA9 protein active site were established and used in a molecular dynamics simulation on a solvated, neutralized system containing an AA9 protein, Cu2+ and a β-cellulose surface. The copper to cellulose interaction was evident during the dynamics, which could also be accelerated by the use of high Cusbnd O van der Waals parameters. The interaction of AA9, Cu2+ and cellulose is described in detail.

Spontaneous scalarization with an extremely massive field and heavy neutron stars

NASA Astrophysics Data System (ADS)

Morisaki, Soichiro; Suyama, Teruaki

2017-10-01

We investigate the internal structure and the mass-radius relation of neutron stars in a recently proposed scalar-tensor theory dubbed asymmetron in which a massive scalar field undergoes spontaneous scalarization inside neutron stars. We focus on the case where the Compton wavelength is shorter than 10 km, which has not been investigated in the literature. By solving the modified Einstein equations, either purely numerically or by partially using a semianalytic method, we find that not only the weakening of gravity by spontaneous scalarization but also the scalar force affect the internal structure significantly in the massive case. We also find that the maximum mass of neutron stars is larger for certain parameter sets than that in general relativity and reaches 2 M⊙ even if the effect of strange hadrons is taken into account. There is even a range of parameters where the maximum mass of neutron stars largely exceeds the threshold that violates the causality bound in general relativity.

Hierarchical Order Parameters for Macromolecular Assembly Simulations I: Construction and Dynamical Properties of Order Parameters

PubMed Central

Singharoy, Abhishek; Sereda, Yuriy

2012-01-01

Macromolecular assemblies often display a hierarchical organization of macromolecules or their sub-assemblies. To model this, we have formulated a space warping method that enables capturing overall macromolecular structure and dynamics via a set of coarse-grained order parameters (OPs). This article is the first of two describing the construction and computational implementation of an additional class of OPs that has built into them the hierarchical architecture of macromolecular assemblies. To accomplish this, first, the system is divided into subsystems, each of which is described via a representative set of OPs. Then, a global set of variables is constructed from these subsystem-centered OPs to capture overall system organization. Dynamical properties of the resulting OPs are compared to those of our previous nonhierarchical ones, and implied conceptual and computational advantages are discussed for a 100ns, 2 million atom solvated Human Papillomavirus-like particle simulation. In the second article, the hierarchical OPs are shown to enable a multiscale analysis that starts with the N-atom Liouville equation and yields rigorous Langevin equations of stochastic OP dynamics. The latter is demonstrated via a force-field based simulation algorithm that probes key structural transition pathways, simultaneously accounting for all-atom details and overall structure. PMID:22661911

Systematic Parameterization of Lignin for the CHARMM Force Field

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

Vermaas, Joshua; Petridis, Loukas; Beckham, Gregg

Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization formore » emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between disparate feedstocks, and guide further lignin engineering efforts.« less

Conformational analysis of bis(methylthio)methane and diethyl sulfide molecules in the liquid phase: reverse Monte Carlo studies using classical interatomic potential functions.

PubMed

Gereben, Orsolya; Pusztai, László

2013-11-13

Series of flexible molecule reverse Monte Carlo calculations, using bonding and non-bonding interatomic potential functions (FMP-RMC), were performed starting from previous molecular dynamics results that had applied the OPLS-AA and EncadS force fields. During RMC modeling, the experimental x-ray total scattering structure factor was approached. The discrepancy between experimental and calculated structure factors, in comparison with the molecular dynamics results, decreased substantially in each case. The room temperature liquid structure of bis(methylthio)methane is excellently described by the FMP-RMC simulation that applied the EncadS force field parameters. The main conformer was found to be AG with 55.2%, followed by 37.2% of G(+)G(+) (G(-)G(-)) and 7.6% of AA; the stability of the G(+)G(+) (G(-)G(-)) conformer is most probably caused by the anomer effect. The liquid structure of diethyl sulfide can be best described by applying the OPLS-AA force field parameters during FMP-RMC simulation, although in this case the force field parameters were found to be not fully compatible with experimental data. Here, the two main conformers are AG (50.6%) and the AA (40%). In addition to findings on the actual real systems, a fairly detailed comparison between traditional and FMP-RMC methodology is provided.

An efficient and numerically stable procedure for generating sextic force fields in normal mode coordinates

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

Sibaev, M.; Crittenden, D. L., E-mail: deborah.crittenden@canterbury.ac.nz

In this paper, we outline a general, scalable, and black-box approach for calculating high-order strongly coupled force fields in rectilinear normal mode coordinates, based upon constructing low order expansions in curvilinear coordinates with naturally limited mode-mode coupling, and then transforming between coordinate sets analytically. The optimal balance between accuracy and efficiency is achieved by transforming from 3 mode representation quartic force fields in curvilinear normal mode coordinates to 4 mode representation sextic force fields in rectilinear normal modes. Using this reduced mode-representation strategy introduces an error of only 1 cm{sup −1} in fundamental frequencies, on average, across a sizable testmore » set of molecules. We demonstrate that if it is feasible to generate an initial semi-quartic force field in curvilinear normal mode coordinates from ab initio data, then the subsequent coordinate transformation procedure will be relatively fast with modest memory demands. This procedure facilitates solving the nuclear vibrational problem, as all required integrals can be evaluated analytically. Our coordinate transformation code is implemented within the extensible PyPES library program package, at http://sourceforge.net/projects/pypes-lib-ext/.« less

Can the electronegativity equalization method predict spectroscopic properties?

PubMed

Verstraelen, T; Bultinck, P

2015-02-05

The electronegativity equalization method is classically used as a method allowing the fast generation of atomic charges using a set of calibrated parameters and provided knowledge of the molecular structure. Recently, it has started being used for the calculation of other reactivity descriptors and for the development of polarizable and reactive force fields. For such applications, it is of interest to know whether the method, through the inclusion of the molecular geometry in the Taylor expansion of the energy, would also allow sufficiently accurate predictions of spectroscopic data. In this work, relevant quantities for IR spectroscopy are considered, namely the dipole derivatives and the Cartesian Hessian. Despite careful calibration of parameters for this specific task, it is shown that the current models yield insufficiently accurate results. Copyright © 2013 Elsevier B.V. All rights reserved.

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).

Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry.

PubMed

Mörschel, Philipp; Schmidt, Martin U

2015-01-01

A crystallographic quantum-mechanical/molecular-mechanical model (c-QM/MM model) with full space-group symmetry has been developed for molecular crystals. The lattice energy was calculated by quantum-mechanical methods for short-range interactions and force-field methods for long-range interactions. The quantum-mechanical calculations covered the interactions within the molecule and the interactions of a reference molecule with each of the surrounding 12-15 molecules. The interactions with all other molecules were treated by force-field methods. In each optimization step the energies in the QM and MM shells were calculated separately as single-point energies; after adding both energy contributions, the crystal structure (including the lattice parameters) was optimized accordingly. The space-group symmetry was maintained throughout. Crystal structures with more than one molecule per asymmetric unit, e.g. structures with Z' = 2, hydrates and solvates, have been optimized as well. Test calculations with different quantum-mechanical methods on nine small organic molecules revealed that the density functional theory methods with dispersion correction using the B97-D functional with 6-31G* basis set in combination with the DREIDING force field reproduced the experimental crystal structures with good accuracy. Subsequently the c-QM/MM method was applied to nine compounds from the CCDC blind tests resulting in good energy rankings and excellent geometric accuracies.

Magnetoelectric force microscopy based on magnetic force microscopy with modulated electric field.

PubMed

Geng, Yanan; Wu, Weida

2014-05-01

We present the realization of a mesoscopic imaging technique, namely, the Magnetoelectric Force Microscopy (MeFM), for visualization of local magnetoelectric effect. The basic principle of MeFM is the lock-in detection of local magnetoelectric response, i.e., the electric field-induced magnetization, using magnetic force microscopy. We demonstrate MeFM capability by visualizing magnetoelectric domains on single crystals of multiferroic hexagonal manganites. Results of several control experiments exclude artifacts or extrinsic origins of the MeFM signal. The parameters are tuned to optimize the signal to noise ratio.

A Lifting-Surface Program for Contrarotating Propellers

DTIC Science & Technology

1989-04-01

computer program for a set the force and induced flow field could be determined . of CR propellers has been developed based on a modi- The variations of...and their methods. To determine the forces and induced Nelson’s lifting life programs use the same approach, flow field, they applied lifting-line...Velocimetry (LDV). The propeller set, designed wake should be exactly the same as the hub geometry, to operate in uniform flow , was tested in the DTRC The

Effect of unbalanced magnetic pull and hydraulic seal force on the vibration of large rotor-bearing systems

NASA Astrophysics Data System (ADS)

Song, Z.; Guo, P.; Liu, Y.

2014-03-01

The influence of unbalanced magnetic pull (UMP) and hydraulic seal force on the vibration of large rotor-bearing systems is studied. The UMP caused by rotor eccentricity imposes important effects on rotating machinery, especially for large generators such as water turbine generator sets, because these machines operate above their first critical speed in some instances and are supported by oil film bearings. A magnetic stiffness matrix for studying the effects of the UMP is proposed. The magnetic stiffness matrix can be generated by decomposing the expression of air gap magnetic field energy. Two vibration models are constructed using the Lagrange equation. The difference between the two models lies in the boundary support condition: one has rigid support and the other has elastic bearing support. The influence of the magnetic stiffness and elastic support on the critical speed of the rotor is studied using Lyapunov nonlinear vibration stability theory. The vibration amplitude of the rotor is calculated, taking the magnetic stiffness and horizontal centrifugal force into account. The unbalanced hydraulic seal force is produced because of the asymmetry of seal clearance. This imbalance is one of the factors that causes self-excited vibration in rotating machinery, and is as important as the UMP for large water turbine generator sets. The rotor-bearing system is supported by an oil film journal bearing, whose characteristic also impose considerable influence on vibration. On the basis of the above-mentioned conditions, a three-dimensional finite element model of the rotating system that includes the oil film journal bearing is constructed. The effect of the UMP and unbalanced hydraulic seal force is considered in the construction, and studied in relation to the magnetic parameters, seal parameters, journal bearing stiffness, and outer diameter of the rotating machine critical speed. Conclusions may benefit the dynamic design and optimized operation of large rotating machinery.

Continuum description of solvent dielectrics in molecular-dynamics simulations of proteins

NASA Astrophysics Data System (ADS)

Egwolf, Bernhard; Tavan, Paul

2003-02-01

We present a continuum approach for efficient and accurate calculation of reaction field forces and energies in classical molecular-dynamics (MD) simulations of proteins in water. The derivation proceeds in two steps. First, we reformulate the electrostatics of an arbitrarily shaped molecular system, which contains partially charged atoms and is embedded in a dielectric continuum representing the water. A so-called fuzzy partition is used to exactly decompose the system into partial atomic volumes. The reaction field is expressed by means of dipole densities localized at the atoms. Since these densities cannot be calculated analytically for general systems, we introduce and carefully analyze a set of approximations in a second step. These approximations allow us to represent the dipole densities by simple dipoles localized at the atoms. We derive a system of linear equations for these dipoles, which can be solved numerically by iteration. After determining the two free parameters of our approximate method we check its quality by comparisons (i) with an analytical solution, which is available for a perfectly spherical system, (ii) with forces obtained from a MD simulation of a soluble protein in water, and (iii) with reaction field energies of small molecules calculated by a finite difference method.

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.

Solitary wave runup and force on a vertical barrier

NASA Astrophysics Data System (ADS)

Liu, Philip L.-F.; Al-Banaa, Khaled

2004-04-01

In this paper we investigate the interaction between a solitary wave and a thin vertical barrier. A set of laboratory experiments was performed with different values of incident wave height to water depth ratio, H/h, and the draught of the barrier to water depth ratio, D/h. While wave gauges were used to measure the reflected and transmitted waves, pressure transducers were installed on both sides of the barrier, enabling the calculation of wave force. The particle image velocimetry (PIV) technique is also employed to measure the velocity field in the vicinity of the barrier. A numerical model, based on the Reynolds-averaged Navier Stokes (RANS) equations and the k - epsilon turbulence closure model, was first checked with experimental data and then employed to obtain additional results for the range of parameters where the laboratory experiments were not performed. Using both experimental data and numerical results, formulae for the maximum runup height, and the maximum wave force are derived in terms of H/h and D/h.

Ewald Summation Approach to Potential Models of Aqueous Electrolytes Involving Gaussian Charges and Induced Dipoles: Formal and Simulation Results

DOE PAGES

Chialvo, Ariel A.; Vlcek, Lukas

2014-11-01

We present a detailed derivation of the complete set of expressions required for the implementation of an Ewald summation approach to handle the long-range electrostatic interactions of polar and ionic model systems involving Gaussian charges and induced dipole moments with a particular application to the isobaricisothermal molecular dynamics simulation of our Gaussian Charge Polarizable (GCP) water model and its extension to aqueous electrolytes solutions. The set comprises the individual components of the potential energy, electrostatic potential, electrostatic field and gradient, the electrostatic force and the corresponding virial. Moreover, we show how the derived expressions converge to known point-based electrostatic counterpartsmore » when the parameters, defining the Gaussian charge and induced-dipole distributions, are extrapolated to their limiting point values. Finally, we illustrate the Ewald implementation against the current reaction field approach by isothermal-isobaric molecular dynamics of ambient GCP water for which we compared the outcomes of the thermodynamic, microstructural, and polarization behavior.« less

GEODYN programmers guide, volume 2, part 1

NASA Technical Reports Server (NTRS)

Mullins, N. E.; Goad, C. C.; Dao, N. C.; Martin, T. V.; Boulware, N. L.; Chin, M. M.

1972-01-01

A guide to the GEODYN Program is presented. The program estimates orbit and geodetic parameters. It possesses the capability to estimate that set of orbital elements, station positions, measurement biases, and a set of force model parameters such that the orbital tracking data from multiple arcs of multiple satellites best fit the entire set of estimated parameters. GEODYN consists of 113 different program segments, including the main program, subroutines, functions, and block data routines. All are in G or H level FORTRAN and are currently operational on GSFC's IBM 360/95 and IBM 360/91.

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.

Second harmonic generation efficiency affected by radiation force of a high-energy laser beam through stress within a mounted potassium dihydrogen phosphate crystal

NASA Astrophysics Data System (ADS)

Su, Ruifeng; Zhu, Mingzhi; Huang, Zhan; Wang, Baoxu; Wu, Wenkai

2018-01-01

Influence of radiation force of a high-energy laser beam on the second harmonic generation (SHG) efficiency through stress within a mounted potassium dihydrogen phosphate (KDP) crystal is studied, as well as an active method of improving the SHG efficiency by controlling the stress is proposed. At first, the model for studying the influence of the radiation force on the SHG efficiency is established, where the radiation force is theoretically analyzed, the stress caused by the radiation force is theoretically analyzed and numerically calculated using the finite-element method, and the influence of the stress on the SHG efficiency is theoretically analyzed. Then, a method of improving the SHG efficiency by controlling the stress through adjusting the structural parameters of the mounting set of the KDP crystal is examined. It demonstrates that the radiation force causes stress within the KDP crystal and further militates against the SHG efficiency; however, the SHG efficiency could be improved by controlling the stress through adjusting the structural parameters of the mounting set of the KDP crystal.

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.

LIPID11: A Modular Framework for Lipid Simulations using Amber

PubMed Central

Skjevik, Åge A.; Madej, Benjamin D.; Walker, Ross C.; eigen, Knut T

2013-01-01

Accurate simulation of complex lipid bilayers has long been a goal in condensed phase molecular dynamics (MD). Structure and function of membrane-bound proteins are highly dependent on the lipid bilayer environment and are challenging to study through experimental methods. Within Amber, there has been limited focus on lipid simulations, although some success has been seen with the use of the General Amber Force Field (GAFF). However, to date there are no dedicated Amber lipid force fields. In this paper we describe a new charge derivation strategy for lipids consistent with the Amber RESP approach, and a new atom and residue naming and type convention. In the first instance, we have combined this approach with GAFF parameters. The result is LIPID11, a flexible, modular framework for the simulation of lipids that is fully compatible with the existing Amber force fields. The charge derivation procedure, capping strategy and nomenclature for LIPID11, along with preliminary simulation results and a discussion of the planned long-term parameter development are presented here. Our findings suggest that Lipid11 is a modular framework feasible for phospholipids and a flexible starting point for the development of a comprehensive, Amber-compatible lipid force field. PMID:22916730

Structural study of Na2O-B2O3-SiO2 glasses from molecular simulations using a polarizable force field.

PubMed

Pacaud, Fabien; Delaye, Jean-Marc; Charpentier, Thibault; Cormier, Laurent; Salanne, Mathieu

2017-10-28

Sodium borosilicate glasses Na 2 O-B 2 O 3 -SiO 2 (NBS) are complex systems from a structural point of view. Three main building units are present: tetrahedral SiO 4 and BO 4 (B IV ) and triangular BO 3 (B III ). One of the salient features of these compounds is the change of the B III /B IV ratio with the alkali concentration, which is very difficult to capture in force fields-based molecular dynamics simulations. In this work, we develop a polarizable force field that is able to reproduce the boron coordination and more generally the structure of several NBS systems in the glass and in the melt. The parameters of the potential are fitted from density functional theory calculations only, in contrast with the existing empirical potentials for NBS systems. This ensures a strong improvement on the transferability of the parameters from one composition to another. Using this new force field, the structure of NBS systems is validated against neutron diffraction and nuclear magnetic resonance experiments. A special focus is given to the distribution of B III /B IV with respect to the composition and the temperature.

One-dimensional MHD simulations of MTF systems with compact toroid targets and spherical liners

NASA Astrophysics Data System (ADS)

Khalzov, Ivan; Zindler, Ryan; Barsky, Sandra; Delage, Michael; Laberge, Michel

2017-10-01

One-dimensional (1D) MHD code is developed in General Fusion (GF) for coupled plasma-liner simulations in magnetized target fusion (MTF) systems. The main goal of these simulations is to search for optimal parameters of MTF reactor, in which spherical liquid metal liner compresses compact toroid plasma. The code uses Lagrangian description for both liner and plasma. The liner is represented as a set of spherical shells with fixed masses while plasma is discretized as a set of nested tori with circular cross sections and fixed number of particles between them. All physical fields are 1D functions of either spherical (liner) or small toroidal (plasma) radius. Motion of liner and plasma shells is calculated self-consistently based on applied forces and equations of state. Magnetic field is determined by 1D profiles of poloidal and toroidal fluxes - they are advected with shells and diffuse according to local resistivity, this also accounts for flux leakage into the liner. Different plasma transport models are implemented, this allows for comparison with ongoing GF experiments. Fusion power calculation is included into the code. We performed a series of parameter scans in order to establish the underlying dependencies of the MTF system and find the optimal reactor design point.

Assessing the relative importance of parameter and forcing uncertainty and their interactions in conceptual hydrological model simulations

NASA Astrophysics Data System (ADS)

Mockler, E. M.; Chun, K. P.; Sapriza-Azuri, G.; Bruen, M.; Wheater, H. S.

2016-11-01

Predictions of river flow dynamics provide vital information for many aspects of water management including water resource planning, climate adaptation, and flood and drought assessments. Many of the subjective choices that modellers make including model and criteria selection can have a significant impact on the magnitude and distribution of the output uncertainty. Hydrological modellers are tasked with understanding and minimising the uncertainty surrounding streamflow predictions before communicating the overall uncertainty to decision makers. Parameter uncertainty in conceptual rainfall-runoff models has been widely investigated, and model structural uncertainty and forcing data have been receiving increasing attention. This study aimed to assess uncertainties in streamflow predictions due to forcing data and the identification of behavioural parameter sets in 31 Irish catchments. By combining stochastic rainfall ensembles and multiple parameter sets for three conceptual rainfall-runoff models, an analysis of variance model was used to decompose the total uncertainty in streamflow simulations into contributions from (i) forcing data, (ii) identification of model parameters and (iii) interactions between the two. The analysis illustrates that, for our subjective choices, hydrological model selection had a greater contribution to overall uncertainty, while performance criteria selection influenced the relative intra-annual uncertainties in streamflow predictions. Uncertainties in streamflow predictions due to the method of determining parameters were relatively lower for wetter catchments, and more evenly distributed throughout the year when the Nash-Sutcliffe Efficiency of logarithmic values of flow (lnNSE) was the evaluation criterion.

Molybdenum disulfide and water interaction parameters

NASA Astrophysics Data System (ADS)

Heiranian, Mohammad; Wu, Yanbin; Aluru, Narayana R.

2017-09-01

Understanding the interaction between water and molybdenum disulfide (MoS2) is of crucial importance to investigate the physics of various applications involving MoS2 and water interfaces. An accurate force field is required to describe water and MoS2 interactions. In this work, water-MoS2 force field parameters are derived using the high-accuracy random phase approximation (RPA) method and validated by comparing to experiments. The parameters obtained from the RPA method result in water-MoS2 interface properties (solid-liquid work of adhesion) in good comparison to the experimental measurements. An accurate description of MoS2-water interaction will facilitate the study of MoS2 in applications such as DNA sequencing, sea water desalination, and power generation.

Isothermal magnetostatic atmospheres. II - Similarity solutions with current proportional to the magnetic potential cubed

NASA Technical Reports Server (NTRS)

Webb, G. M.

1988-01-01

The paper presents a family of isothermal magnetostatic atmospheres with one ignorable coordinate corresponding to a uniform gravitational field in a plane geometry. The distributed current in the model J is directed along the x-axis, where x is the horizontal ignorable coordinate. The current J is taken to be proportional to the cube of the magnetostatic potential A and falls off exponentially with distance vertical to the base with an e-folding distance equal to the gravitational scale height. A range of similarity solution examples are displayed depending on the values of the similarity parameters. Each similarity parameter corresponds to a symmetry of the underlying nonlinear elliptic equation for A. The similarity parameters also determine the source currents for the potential field solution of the family. The solutions show the interplay between the gravitational force, the J & B force (B, magnetic field induction) and the gas pressure gradient.

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

Burrage, Clare; Copeland, Edmund J.; Hinds, E.A., E-mail: Clare.Burrage@nottingham.ac.uk, E-mail: Edmund.Copeland@nottingham.ac.uk, E-mail: Ed.Hinds@imperial.ac.uk

Theories of dark energy require a screening mechanism to explain why the associated scalar fields do not mediate observable long range fifth forces. The archetype of this is the chameleon field. Here we show that individual atoms are too small to screen the chameleon field inside a large high-vacuum chamber, and therefore can detect the field with high sensitivity. We derive new limits on the chameleon parameters from existing experiments, and show that most of the remaining chameleon parameter space is readily accessible using atom interferometry.

Quasi-Static Evolution, Catastrophe, and "Failed" Eruption of Solar Flux Ropes

NASA Astrophysics Data System (ADS)

Chen, James

2017-04-01

This paper presents the first unified theoretical model of solar flux rope dynamics—a single set of flux-rope equations in ideal MHD—to describe as one integrated process the quasi-static evolution, catastrophic transition to eruption, cessation ("failure") of eruption, and the post-eruption quasi-equilibria. The model is defined by the major radial and minor radial equations of motion including pressure. The initial equilibrium is a flux rope in a background plasma with pressure pc(Z) and an overlying magnetic field Bc(Z). The flux rope may be initially force-free, but the evolution is not required to be force-free. As the poloidal flux is slowly increased, the flux rope rises through a sequence of quasi-static equilibria. As the apex of the flux rope expands past a critical height Zcrt, it erupts on a dynamical (Alfvénic) timescale. Mathematically, the onset of eruption is shown to be explosive, not exponential. The acceleration is rapidly quenched due to the geometrical effects of the stationary footpoints, and a new equilibrium is established at height Z1 > Zcrt. The calculated velocity profile resembles the observed velocity profiles in "failed" eruptions including a damped oscillation. In the post-eruption equilibria, the outward hoop force is balanced by the tension of the toroidal self magnetic field and pressure gradient force. Thus, the flux rope does not evolve in a force-free manner. The flux rope may also expand without reaching a new equilibrium, provided a sufficient amount of poloidal flux is injected on the timescale of eruption. This scenario results in a full CME eruption. It is shown that the minor radial expansion critically couples the evolution of the toroidal self-field and pressure gradient force. No parameter regime is found in which the commonly used simplifications—near-equilibrium minor radial expansion, force-free expansion, and constant aspect ratio R/a (e.g., the torus instability equation)—are valid. Work supported by the Naval Research Laboratory Base Research Program

Structure formation by a fifth force: N-body versus linear simulations

NASA Astrophysics Data System (ADS)

Li, Baojiu; Zhao, Hongsheng

2009-08-01

We lay out the frameworks to numerically study the structure formation in both linear and nonlinear regimes in general dark-matter-coupled scalar field models, and give an explicit example where the scalar field serves as a dynamical dark energy. Adopting parameters of the scalar field which yield a realistic cosmic microwave background (CMB) spectrum, we generate the initial conditions for our N-body simulations, which follow the spatial distributions of the dark matter and the scalar field by solving their equations of motion using the multilevel adaptive grid technique. We show that the spatial configuration of the scalar field tracks well the voids and clusters of dark matter. Indeed, the propagation of scalar degree of freedom effectively acts as a fifth force on dark matter particles, whose range and magnitude are determined by the two model parameters (μ,γ), local dark matter density as well as the background value for the scalar field. The model behaves like the ΛCDM paradigm on scales relevant to the CMB spectrum, which are well beyond the probe of the local fifth force and thus not significantly affected by the matter-scalar coupling. On scales comparable or shorter than the range of the local fifth force, the fifth force is perfectly parallel to gravity and their strengths have a fixed ratio 2γ2 determined by the matter-scalar coupling, provided that the chameleon effect is weak; if on the other hand there is a strong chameleon effect (i.e., the scalar field almost resides at its effective potential minimum everywhere in the space), the fifth force indeed has suppressed effects in high density regions and shows no obvious correlation with gravity, which means that the dark-matter-scalar-field coupling is not simply equivalent to a rescaling of the gravitational constant or the mass of the dark matter particles. We show these spatial distributions and (lack of) correlations at typical redshifts (z=0,1,5.5) in our multigrid million-particle simulations. The viable parameters for the scalar field can be inferred on intermediate or small scales at late times from, e.g., weak lensing and phase space properties, while the predicted Hubble expansion and linearly simulated CMB spectrum are virtually indistinguishable from the standard ΛCDM predictions.

The Effects of Earth's Outer Core's Viscosity on Geodynamo Models

NASA Astrophysics Data System (ADS)

Dong, C.; Jiao, L.; Zhang, H.

2017-12-01

Geodynamo process is controlled by mathematic equations and input parameters. To study effects of parameters on geodynamo system, MoSST model has been used to simulate geodynamo outputs under different outer core's viscosity ν. With spanning ν for nearly three orders when other parameters fixed, we studied the variation of each physical field and its typical length scale. We find that variation of ν affects the velocity field intensely. The magnetic field almost decreases monotonically with increasing of ν, while the variation is no larger than 30%. The temperature perturbation increases monotonically with ν, but by a very small magnitude (6%). The averaged velocity field (u) of the liquid core increases with ν as a simple fitted scaling relation: u∝ν0.49. The phenomenon that u increases with ν is essentially that increasing of ν breaks the Taylor-Proudman constraint and drops the critical Rayleigh number, and thus u increases under the same thermal driving force. Forces balance is analyzed and balance mode shifts with variation of ν. When compared with former studies of scaling laws, this study supports the conclusion that in a certain parameter range, the magnetic field strength doesn't vary much with the viscosity, but opposes to the assumption that the velocity field has nothing to do with the outer core viscosity.

Implicit Solvation Parameters Derived from Explicit Water Forces in Large-Scale Molecular Dynamics Simulations

PubMed Central

2012-01-01

Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It is frequently used in molecular simulations to reduce the computational cost of solvent treatment. In the first instance, the free energy of solvation and the associated solvent–solute forces can be approximated by a function of the solvent-accessible surface area (SASA) of the solute and differentiated by an atom–specific solvation parameter σiSASA. A procedure for the determination of values for the σiSASA parameters through matching of explicit and implicit solvation forces is proposed. Using the results of Molecular Dynamics simulations of 188 topologically diverse protein structures in water and in implicit solvent, values for the σiSASA parameters for atom types i of the standard amino acids in the GROMOS force field have been determined. A simplified representation based on groups of atom types σgSASA was obtained via partitioning of the atom–type σiSASA distributions by dynamic programming. Three groups of atom types with well separated parameter ranges were obtained, and their performance in implicit versus explicit simulations was assessed. The solvent forces are available at http://mathbio.nimr.mrc.ac.uk/wiki/Solvent_Forces. PMID:23180979

Method for the unique identification of hyperelastic material properties using full-field measures. Application to the passive myocardium material response.

PubMed

Perotti, Luigi E; Ponnaluri, Aditya V S; Krishnamoorthi, Shankarjee; Balzani, Daniel; Ennis, Daniel B; Klug, William S

2017-11-01

Quantitative measurement of the material properties (eg, stiffness) of biological tissues is poised to become a powerful diagnostic tool. There are currently several methods in the literature to estimating material stiffness, and we extend this work by formulating a framework that leads to uniquely identified material properties. We design an approach to work with full-field displacement data-ie, we assume the displacement field due to the applied forces is known both on the boundaries and also within the interior of the body of interest-and seek stiffness parameters that lead to balanced internal and external forces in a model. For in vivo applications, the displacement data can be acquired clinically using magnetic resonance imaging while the forces may be computed from pressure measurements, eg, through catheterization. We outline a set of conditions under which the least-square force error objective function is convex, yielding uniquely identified material properties. An important component of our framework is a new numerical strategy to formulate polyconvex material energy laws that are linear in the material properties and provide one optimal description of the available experimental data. An outcome of our approach is the analysis of the reliability of the identified material properties, even for material laws that do not admit unique property identification. Lastly, we evaluate our approach using passive myocardium experimental data at the material point and show its application to identifying myocardial stiffness with an in silico experiment modeling the passive filling of the left ventricle. Copyright © 2017 John Wiley & Sons, Ltd.

A parameter estimation algorithm for spatial sine testing - Theory and evaluation

NASA Technical Reports Server (NTRS)

Rost, R. W.; Deblauwe, F.

1992-01-01

This paper presents the theory and an evaluation of a spatial sine testing parameter estimation algorithm that uses directly the measured forced mode of vibration and the measured force vector. The parameter estimation algorithm uses an ARMA model and a recursive QR algorithm is applied for data reduction. In this first evaluation, the algorithm has been applied to a frequency response matrix (which is a particular set of forced mode of vibration) using a sliding frequency window. The objective of the sliding frequency window is to execute the analysis simultaneously with the data acquisition. Since the pole values and the modal density are obtained from this analysis during the acquisition, the analysis information can be used to help determine the forcing vectors during the experimental data acquisition.

Mathematical formulation of biomechanical parameters used in orthodontic treatment

NASA Astrophysics Data System (ADS)

Balakrishna, A.; Vamsi, Ch. Raghu; Rao, V. D. Prasad; Swamy, Ch. Kishore; Kuladeep, B.

2015-05-01

Orthodontic Treatment is being widely practiced around the world for teeth straightening and extraction to improve alignment of remaining teeth. Here, forces are applied to correct the position of teeth. The force applied on the teeth isn't calibrated and applied arbitrarily based on the recommendations from scientific research and experience of the orthodontist. The number of settings and the total time required for the completion of treatment also remains arbitrary. So, there is a need for determining the force which is actually acting on the teeth and determining the optimal force required for the treatment of each and every individual case. In this paper a mathematical relation is derived between the force applied on the tooth and tooth displacement by considering a 2nd order non-homogeneous linear differential equation. As the tooth displacement is not a direct function of force applied, Biomechanical parameters like mass of tooth, stiffness and damping coefficient of periodontal ligament & alveolar bone are involved in the differential equation. By solving the equation, tooth displacement thereby, tooth velocity can be obtained for a particular force. On the other hand, based on the dimensions of the model, orthodontist could determine the total tooth displacement required for each setting of the treatment, so that, the total displacement is covered. The orthodontist uses the data and applies the required force on to the teeth, based on which the orthodontist can plan his treatment procedure and reduce the number of settings, total treatment time and also increases the success rate of the treatment.

Accurate Vibrational-Rotational Parameters and Infrared Intensities of 1-Bromo-1-fluoroethene: A Joint Experimental Analysis and Ab Initio Study.

PubMed

Pietropolli Charmet, Andrea; Stoppa, Paolo; Giorgianni, Santi; Bloino, Julien; Tasinato, Nicola; Carnimeo, Ivan; Biczysko, Malgorzata; Puzzarini, Cristina

2017-05-04

The medium-resolution gas-phase infrared (IR) spectra of 1-bromo-1-fluoroethene (BrFC═CH 2 , 1,1-C 2 H 2 BrF) were investigated in the range 300-6500 cm -1 , and the vibrational analysis led to the assignment of all fundamentals as well as many overtone and combination bands up to three quanta, thus giving an accurate description of its vibrational structure. Integrated band intensity data were determined with high precision from the measurements of their corresponding absorption cross sections. The vibrational analysis was supported by high-level ab initio investigations. CCSD(T) computations accounting for extrapolation to the complete basis set and core correlation effects were employed to accurately determine the molecular structure and harmonic force field. The latter was then coupled to B2PLYP and MP2 computations in order to account for mechanical and electrical anharmonicities. Second-order perturbative vibrational theory was then applied to the thus obtained hybrid force fields to support the experimental assignment of the IR spectra.

Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation.

PubMed

Guo, Zuojun; Li, Bo; Dzubiella, Joachim; Cheng, Li-Tien; McCammon, J Andrew; Che, Jianwei

2013-03-12

In this article, we systematically apply a novel implicit-solvent model, the variational implicit-solvent model (VISM) together with the Coulomb-Field Approximation (CFA), to calculate the hydration free energy of a large set of small organic molecules. Because these molecules have been studied in detail by molecular dynamics simulations and other implicit-solvent models, they provide a good benchmark for evaluating the performance of VISM-CFA. With all-atom Amber force field parameters, VISM-CFA is able to reproduce well not only the experimental and MD simulated total hydration free energy but also the polar and nonpolar contributions individually. The correlation between VISM-CFA and experiments is R 2 = 0.763 for the total hydration free energy, with a root-mean-square deviation (RMSD) of 1.83 kcal/mol, and the correlation to results from TIP3P explicit water MD simulations is R 2 = 0.839 with a RMSD = 1.36 kcal/mol. In addition, we demonstrate that VISM captures dewetting phenomena in the p53/MDM2 complex and hydrophobic characteristics in the system. This work demonstrates that the level-set VISM-CFA can be used to study the energetic behavior of realistic molecular systems with complicated geometries in solvation, protein-ligand binding, protein-protein association, and protein folding processes.

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

NASA Technical Reports Server (NTRS)

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

1995-01-01

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

General molecular mechanics method for transition metal carboxylates and its application to the multiple coordination modes in mono- and dinuclear Mn(II) complexes.

PubMed

Deeth, Robert J

2008-08-04

A general molecular mechanics method is presented for modeling the symmetric bidentate, asymmetric bidentate, and bridging modes of metal-carboxylates with a single parameter set by using a double-minimum M-O-C angle-bending potential. The method is implemented within the Molecular Operating Environment (MOE) with parameters based on the Merck molecular force field although, with suitable modifications, other MM packages and force fields could easily be used. Parameters for high-spin d (5) manganese(II) bound to carboxylate and water plus amine, pyridyl, imidazolyl, and pyrazolyl donors are developed based on 26 mononuclear and 29 dinuclear crystallographically characterized complexes. The average rmsd for Mn-L distances is 0.08 A, which is comparable to the experimental uncertainty required to cover multiple binding modes, and the average rmsd in heavy atom positions is around 0.5 A. In all cases, whatever binding mode is reported is also computed to be a stable local minimum. In addition, the structure-based parametrization implicitly captures the energetics and gives the same relative energies of symmetric and asymmetric coordination modes as density functional theory calculations in model and "real" complexes. Molecular dynamics simulations show that carboxylate rotation is favored over "flipping" while a stochastic search algorithm is described for randomly searching conformational space. The model reproduces Mn-Mn distances in dinuclear systems especially accurately, and this feature is employed to illustrate how MM calculations on models for the dimanganese active site of methionine aminopeptidase can help determine some of the details which may be missing from the experimental structure.

Diffusion model of penetration of a chloride-containing environment in the volume of a constructive element

NASA Astrophysics Data System (ADS)

Ovchinnikov, I. I.; Snezhkina, O. V.; Ovchinnikov, I. G.

2018-06-01

A generalized model of diffusional penetration of a chloride-containing medium into the volume of a compressed reinforced concrete element is considered. The equations of deformation values of reinforced concrete structure are presented, taking into account the degradation of concrete and corrosion of reinforcement. At the initial stage, an applied force calculation of section of the structural element with mechanical properties of the material which are determined by the initial field of concentration of aggressive medium, is carried out. Furthermore, at each discrete instant moment of time, the following properties are determined: the distribution law of concentration for chloride field, corresponding to the parameters of the stress-strain state; the calculation of corrosion damage field of reinforcing elements and the applied force calculation of section of the structural element with parameters corresponding to the distribution of the concentration field and the field of corrosion damage are carried out.

Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory.

PubMed

Ishizuka, Ryosuke; Matubayasi, Nobuyuki

2017-11-15

A self-consistent scheme combining the molecular dynamics (MD) simulation and density functional theory (DFT) was recently proposed to incorporate the effects of the charge transfer and polarization of ions into non-poralizable force fields of ionic liquids for improved description of energetics and dynamics. The purpose of the present work is to analyze the detailed setups of the MD/DFT scheme by focusing on how the basis set, exchange-correlation (XC) functional, charge-fitting method or force field for the intramolecular and Lennard-Jones interactions affects the MD/DFT results of 1,3-dimethylimidazolium bis(trifluoromethylsulfonyl) imide ( [C1mim][NTf2]) and 1-ethyl-3-methylimidazolium glycinate ( [C2mim][Gly]). It was found that the double-zeta valence polarized or larger size of basis set is required for the convergence of the effective charge of the ion. The choice of the XC functional was further not influential as far as the generalized gradient approximation is used. The charge-fitting method and force field govern the accuracy of the MD/DFT scheme, on the other hand. We examined the charge-fitting methods of Blöchl, the iterative Hirshfeld (Hirshfeld-I), and REPEAT in combination with Lopes et al.'s force field and general AMBER force field. There is no single combination of charge fitting and force field that provides good agreements with the experiments, while the MD/DFT scheme reduces the effective charges of the ions and leads to better description of energetics and dynamics compared to the original force field with unit charges. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Laser-pulse shape effects on magnetic field generation in underdense plasmas

NASA Astrophysics Data System (ADS)

Gopal, Krishna; Raja, Md. Ali; Gupta, Devki Nandan; Avinash, K.; Sharma, Suresh C.

2018-07-01

Laser pulse shape effect has been considered to estimate the self-generated magnetic field in laser-plasma interaction. A ponderomotive force based physical mechanism has been proposed to investigate the self-generated magnetic field for different spatial profiles of the laser pulse in inhomogeneous plasmas. The spatially inhomogeneous electric field of a laser pulse imparts a stronger ponderomotive force on plasma electrons. Thus, the stronger ponderomotive force associated with the asymmetric laser pulse generates a stronger magnetic field in comparison to the case of a symmetric laser pulse. Scaling laws for magnetic field strength with the laser and plasma parameters for different shape of the pulse have been suggested. Present study might be helpful to understand the plasma dynamics relevant to the particle trapping and injection in laser-plasma accelerators.

A comparison of models of the isometric force of locust skeletal muscle in response to pulse train inputs.

PubMed

Wilson, Emma; Rustighi, Emiliano; Newland, Philip L; Mace, Brian R

2012-03-01

Muscle models are an important tool in the development of new rehabilitation and diagnostic techniques. Many models have been proposed in the past, but little work has been done on comparing the performance of models. In this paper, seven models that describe the isometric force response to pulse train inputs are investigated. Five of the models are from the literature while two new models are also presented. Models are compared in terms of their ability to fit to isometric force data, using Akaike's and Bayesian information criteria and by examining the ability of each model to describe the underlying behaviour in response to individual pulses. Experimental data were collected by stimulating the locust extensor tibia muscle and measuring the force generated at the tibia. Parameters in each model were estimated by minimising the error between the modelled and actual force response for a set of training data. A separate set of test data, which included physiological kick-type data, was used to assess the models. It was found that a linear model performed the worst whereas a new model was found to perform the best. The parameter sensitivity of this new model was investigated using a one-at-a-time approach, and it found that the force response is not particularly sensitive to changes in any parameter.

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.

Multi-objective optimal design of magnetorheological engine mount based on an improved non-dominated sorting genetic algorithm

NASA Astrophysics Data System (ADS)

Zheng, Ling; Duan, Xuwei; Deng, Zhaoxue; Li, Yinong

2014-03-01

A novel flow-mode magneto-rheological (MR) engine mount integrated a diaphragm de-coupler and the spoiler plate is designed and developed to isolate engine and the transmission from the chassis in a wide frequency range and overcome the stiffness in high frequency. A lumped parameter model of the MR engine mount in single degree of freedom system is further developed based on bond graph method to predict the performance of the MR engine mount accurately. The optimization mathematical model is established to minimize the total of force transmissibility over several frequency ranges addressed. In this mathematical model, the lumped parameters are considered as design variables. The maximum of force transmissibility and the corresponding frequency in low frequency range as well as individual lumped parameter are limited as constraints. The multiple interval sensitivity analysis method is developed to select the optimized variables and improve the efficiency of optimization process. An improved non-dominated sorting genetic algorithm (NSGA-II) is used to solve the multi-objective optimization problem. The synthesized distance between the individual in Pareto set and the individual in possible set in engineering is defined and calculated. A set of real design parameters is thus obtained by the internal relationship between the optimal lumped parameters and practical design parameters for the MR engine mount. The program flowchart for the improved non-dominated sorting genetic algorithm (NSGA-II) is given. The obtained results demonstrate the effectiveness of the proposed optimization approach in minimizing the total of force transmissibility over several frequency ranges addressed.

Ab Initio Ligand Field Molecular Mechanics and the Nature of Metal-Ligand π-Bonding in Fe(II) 2,6-di(pyrazol-1-yl)pyridine Spin Crossover Complexes.

PubMed

Deeth, Robert J; Halcrow, Malcolm A; Kershaw Cook, Laurence J; Raithby, Paul R

2018-04-06

A ligand field molecular mechanics (LFMM) force field has been constructed for the spin states of [Fe(bpp) 2 ] 2+ (bpp=2,6-di(pyrazol-1-yl)pyridine) and related complexes. A new charge scheme is employed which interpolates between partial charges for neutral bpp and protonated [H 3 bpp] 3+ to achieve a target metal charge. The LFMM angular overlap model (AOM) parameters are fitted to fully ab initio d orbital energies. However, several AOM parameter sets are possible. The ambiguity is resolved by calculating the Jahn-Teller distortion mode for high spin, which indicates that in [Fe(bpp) 2 ] 2+ pyridine is a π-acceptor and pyrazole a weak π-donor. The alternative fit, assumed previously, where both ligands act as π-donors leads to an inconsistent distortion. LFMM optimisations in the presence of [BF 4 ] - or [PF 6 ] - anions are in good agreement with experiment and the model also correctly predicts the spin state energetics for 3-pyrazolyl substituents where the interactions are mainly steric. However, for 4-pyridyl or 4-pyrazolyl substituents, LFMM only treats the electrostatic contribution which, for the pyridyl substituents, generates a fair correlation with the spin crossover transition temperatures, T 1/2 , but in the reverse sense to the dominant electronic effect. Thus, LFMM generates its smallest spin state energy difference for the substituent with the highest T 1/2 . One parameter set for all substituted bpp ligands is insufficient and further LFMM development will be required. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Probing dark energy with atom interferometry

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.; Hinds, E. A.

2015-03-01

Theories of dark energy require a screening mechanism to explain why the associated scalar fields do not mediate observable long range fifth forces. The archetype of this is the chameleon field. Here we show that individual atoms are too small to screen the chameleon field inside a large high-vacuum chamber, and therefore can detect the field with high sensitivity. We derive new limits on the chameleon parameters from existing experiments, and show that most of the remaining chameleon parameter space is readily accessible using atom interferometry.

Experimentally valid predictions of muscle force and EMG in models of motor-unit function are most sensitive to neural properties.

PubMed

Keenan, Kevin G; Valero-Cuevas, Francisco J

2007-09-01

Computational models of motor-unit populations are the objective implementations of the hypothesized mechanisms by which neural and muscle properties give rise to electromyograms (EMGs) and force. However, the variability/uncertainty of the parameters used in these models--and how they affect predictions--confounds assessing these hypothesized mechanisms. We perform a large-scale computational sensitivity analysis on the state-of-the-art computational model of surface EMG, force, and force variability by combining a comprehensive review of published experimental data with Monte Carlo simulations. To exhaustively explore model performance and robustness, we ran numerous iterative simulations each using a random set of values for nine commonly measured motor neuron and muscle parameters. Parameter values were sampled across their reported experimental ranges. Convergence after 439 simulations found that only 3 simulations met our two fitness criteria: approximating the well-established experimental relations for the scaling of EMG amplitude and force variability with mean force. An additional 424 simulations preferentially sampling the neighborhood of those 3 valid simulations converged to reveal 65 additional sets of parameter values for which the model predictions approximate the experimentally known relations. We find the model is not sensitive to muscle properties but very sensitive to several motor neuron properties--especially peak discharge rates and recruitment ranges. Therefore to advance our understanding of EMG and muscle force, it is critical to evaluate the hypothesized neural mechanisms as implemented in today's state-of-the-art models of motor unit function. We discuss experimental and analytical avenues to do so as well as new features that may be added in future implementations of motor-unit models to improve their experimental validity.

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.

Effect of Pore Topology and Accessibility on Gas Adsorption Capacity in Zeolitic-Imidazolate Frameworks: Bringing Molecular Simulation Close to Experiment

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

Babarao, Ravichandar; Dai, Sheng; Jiang, Deen

2011-01-01

When all cages are assumed to be accessible, popular force fields such as universal force field (UFF) and DREIDING dramatically overpredicted gas adsorption capacity in two widely studied zeolitic-imidazolate frameworks (ZIFs), ZIF-68 and -69. Instead of adjusting the force-field parameters to match the experiments, herein we show that when the pore topology and accessibility are correctly taken into account, simulations with the standard force fields agree very well with the experiments. Careful inspection shows that ZIF-68 and -69 have two one-dimensional channels, which are not interaccessible to gases. The small channel consists of alternating small (HPR) and medium (GME) cages,more » while the large channel comprises the large (KNO) cages. Our analysis indicates that the small channel is not accessible to gases such as CO{sub 2}. So when the cages in the small channel are intentionally blocked in our simulation, the predicted adsorption capacities of CO{sub 2}, CH{sub 4} and N{sub 2} at room temperature from standard force-field parameters for the framework show excellent agreement with the experimental results. In the case of H{sub 2}, all cages are accessible, so simulation results without cage-blocking show excellent agreement with experiment. Due to the promising potential of ZIFs in gas storage and separation, our work here shows that pore topology and accessibility should be carefully examined to understand how gases adsorb in ZIFs.« less

Optimization of the GBMV2 implicit solvent force field for accurate simulation of protein conformational equilibria.

PubMed

Lee, Kuo Hao; Chen, Jianhan

2017-06-15

Accurate treatment of solvent environment is critical for reliable simulations of protein conformational equilibria. Implicit treatment of solvation, such as using the generalized Born (GB) class of models arguably provides an optimal balance between computational efficiency and physical accuracy. Yet, GB models are frequently plagued by a tendency to generate overly compact structures. The physical origins of this drawback are relatively well understood, and the key to a balanced implicit solvent protein force field is careful optimization of physical parameters to achieve a sufficient level of cancellation of errors. The latter has been hampered by the difficulty of generating converged conformational ensembles of non-trivial model proteins using the popular replica exchange sampling technique. Here, we leverage improved sampling efficiency of a newly developed multi-scale enhanced sampling technique to re-optimize the generalized-Born with molecular volume (GBMV2) implicit solvent model with the CHARMM36 protein force field. Recursive optimization of key GBMV2 parameters (such as input radii) and protein torsion profiles (via the CMAP torsion cross terms) has led to a more balanced GBMV2 protein force field that recapitulates the structures and stabilities of both helical and β-hairpin model peptides. Importantly, this force field appears to be free of the over-compaction bias, and can generate structural ensembles of several intrinsically disordered proteins of various lengths that seem highly consistent with available experimental data. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Optimum Design Rules for CMOS Hall Sensors

PubMed Central

Crescentini, Marco; Biondi, Michele; Romani, Aldo; Tartagni, Marco; Sangiorgi, Enrico

2017-01-01

This manuscript analyzes the effects of design parameters, such as aspect ratio, doping concentration and bias, on the performance of a general CMOS Hall sensor, with insight on current-related sensitivity, power consumption, and bandwidth. The article focuses on rectangular-shaped Hall probes since this is the most general geometry leading to shape-independent results. The devices are analyzed by means of 3D-TCAD simulations embedding galvanomagnetic transport model, which takes into account the Lorentz force acting on carriers due to a magnetic field. Simulation results define a set of trade-offs and design rules that can be used by electronic designers to conceive their own Hall probes. PMID:28375191

Optimum Design Rules for CMOS Hall Sensors.

PubMed

Crescentini, Marco; Biondi, Michele; Romani, Aldo; Tartagni, Marco; Sangiorgi, Enrico

2017-04-04

This manuscript analyzes the effects of design parameters, such as aspect ratio, doping concentration and bias, on the performance of a general CMOS Hall sensor, with insight on current-related sensitivity, power consumption, and bandwidth. The article focuses on rectangular-shaped Hall probes since this is the most general geometry leading to shape-independent results. The devices are analyzed by means of 3D-TCAD simulations embedding galvanomagnetic transport model, which takes into account the Lorentz force acting on carriers due to a magnetic field. Simulation results define a set of trade-offs and design rules that can be used by electronic designers to conceive their own Hall probes.

Hydrogen Burning in Low Mass Stars Constrains Scalar-Tensor Theories of Gravity.

PubMed

Sakstein, Jeremy

2015-11-13

The most general scalar-tensor theories of gravity predict a weakening of the gravitational force inside astrophysical bodies. There is a minimum mass for hydrogen burning in stars that is set by the interplay of plasma physics and the theory of gravity. We calculate this for alternative theories of gravity and find that it is always significantly larger than the general relativity prediction. The observation of several low mass red dwarf stars therefore rules out a large class of scalar-tensor gravity theories and places strong constraints on the cosmological parameters appearing in the effective field theory of dark energy.

Combining 3D Hydraulic Tomography with Tracer Tests for Improved Transport Characterization.

PubMed

Sanchez-León, E; Leven, C; Haslauer, C P; Cirpka, O A

2016-07-01

Hydraulic tomography (HT) is a method for resolving the spatial distribution of hydraulic parameters to some extent, but many details important for solute transport usually remain unresolved. We present a methodology to improve solute transport predictions by combining data from HT with the breakthrough curve (BTC) of a single forced-gradient tracer test. We estimated the three dimensional (3D) hydraulic-conductivity field in an alluvial aquifer by inverting tomographic pumping tests performed at the Hydrogeological Research Site Lauswiesen close to Tübingen, Germany, using a regularized pilot-point method. We compared the estimated parameter field to available profiles of hydraulic-conductivity variations from direct-push injection logging (DPIL), and validated the hydraulic-conductivity field with hydraulic-head measurements of tests not used in the inversion. After validation, spatially uniform parameters for dual-domain transport were estimated by fitting tracer data collected during a forced-gradient tracer test. The dual-domain assumption was used to parameterize effects of the unresolved heterogeneity of the aquifer and deemed necessary to fit the shape of the BTC using reasonable parameter values. The estimated hydraulic-conductivity field and transport parameters were subsequently used to successfully predict a second independent tracer test. Our work provides an efficient and practical approach to predict solute transport in heterogeneous aquifers without performing elaborate field tracer tests with a tomographic layout. © 2015, National Ground Water Association.

Generalized rules for the optimization of elastic network models

NASA Astrophysics Data System (ADS)

Lezon, Timothy; Eyal, Eran; Bahar, Ivet

2009-03-01

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

SOLAR MODULATION OF THE LOCAL INTERSTELLAR SPECTRUM WITH VOYAGER 1 , AMS-02, PAMELA , AND BESS

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

Corti, C.; Bindi, V.; Consolandi, C.

In recent years, the increasing precision of direct cosmic rays measurements opened the door to high-sensitivity indirect searches of dark matter and to more accurate predictions for radiation doses received by astronauts and electronics in space. The key ingredients in the study of these phenomena are the knowledge of the local interstellar spectrum (LIS) of galactic cosmic rays and the understanding of how the solar modulation affects the LIS inside the heliosphere. Voyager 1 , AMS-02, PAMELA , and BESS measurements of proton and helium fluxes provide valuable information, allowing us to shed light on the shape of the LISmore » and the details of the solar modulation during solar cycles 22-24. A new parametrization of the LIS is presented, based on the latest data from Voyager 1 and AMS-02. Using the framework of the force-field approximation, the solar modulation parameter is extracted from the time-dependent fluxes measured by PAMELA and BESS . A modified version of the force-field approximation with a rigidity-dependent modulation parameter is introduced, yielding better fits than the force-field approximation. The results are compared with the modulation parameter inferred by neutron monitors.« less

Force-field parametrization and molecular dynamics simulations of Congo red

NASA Astrophysics Data System (ADS)

Król, Marcin; Borowski, Tomasz; Roterman, Irena; Piekarska, Barbara; Stopa, Barbara; Rybarska, Joanna; Konieczny, Leszek

2004-01-01

Congo red, a diazo dye widely used in medical diagnosis, is known to form supramolecular systems in solution. Such a supramolecular system may interact with various proteins. In order to examine the nature of such complexes empirical force field parameters for the Congo red molecule were developed. The parametrization of bonding terms closely followed the methodology used in the development of the charmm22 force field, except for the calculation of charges. Point charges were calculated from a fit to a quantum mechanically derived electrostatic potential using the CHELP-BOW method. Obtained parameters were tested in a series of molecular dynamics simulations of both a single molecule and a micelle composed of Congo red molecules. It is shown that newly developed parameters define a stable minimum on the hypersurface of the potential energy and crystal and ab initio geometries and rotational barriers are well reproduced. Furthermore, rotations around C-N bonds are similar to torsional vibrations observed in crystals of diphenyl-diazene, which confirms that the flexibility of the molecule is correct. Comparison of results obtained from micelles molecular dynamics simulations with experimental data shows that the thermal dependence of micelle creation is well reproduced.

Machine-Thermal Coupling Stresses Analysis of the Fin-Type Structural Thermoelectric Generator

NASA Astrophysics Data System (ADS)

Zhang, Zheng; Yue, Hao; Chen, Dongbo; Qin, Delei; Chen, Zijian

2017-05-01

The design structure and heat-transfer mechanism of a thermoelectric generator (TEG) determine its body temperature state. Thermal stress and thermal deformation generated by the temperature variation directly affect the stress state of thermoelectric modules (TEMs). Therefore, the rated temperature and pressing force of TEMs are important parameters in TEG design. Here, the relationships between structural of a fin-type TEG (FTEG) and these parameters are studied by modeling and "machine-thermal" coupling simulation. An indirect calculation method is adopted in the coupling simulation. First, numerical heat transfer calculations of a three-dimensional FTEG model are conducted according to an orthogonal simulation table. The influences of structural parameters for heat transfer in the channel and outer fin temperature distribution are analyzed. The optimal structural parameters are obtained and used to simulate temperature field of the outer fins. Second, taking the thermal calculation results as the initial condition, the thermal-solid coupling calculation is adopted. The thermal stresses of outer fin, mechanical force of spring-angle pressing mechanism, and clamping force on a TEM are analyzed. The simulation results show that the heat transfer area of the inner fin and the physical parameters of the metal materials are the keys to determining the FTEG temperature field. The pressing mechanism's mechanical force can be reduced by reducing the outer fin angle. In addition, a corrugated cooling water pipe, which has cooling and spring functionality, is conducive to establishing an adaptable clamping force to avoid the TEMs being crushed by the thermal stresses in the body.

Hexagonal boron nitride and water interaction parameters

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

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

2016-04-28

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

Magnetic Control of Convection in Electrically Nonconducting Fluids

NASA Technical Reports Server (NTRS)

Huang, Jie; Gray, Donald D.; Edwards, Boyd F.

1999-01-01

Inhomogeneous magnetic fields exert a body force on electrically nonconducting, magnetically permeable fluids. This force can be used to compensate for gravity and to control convection. The effects of uniform and nonuniform magnetic fields on a laterally unbounded fluid layer heated from below or above are studied using a linear stability analysis of the Navier-Stokes equations supplemented by Maxwell's equations and the appropriate magnetic body force. For a uniform oblique field, the analysis shows that longitudinal rolls with axes parallel to the horizontal component of the field are the rolls most unstable to convection. The corresponding critical Rayleigh number and critical wavelength for the onset of such rolls are less than the well-known Rayleigh-Benard values in the absence of magnetic fields. Vertical fields maximize these deviations, which vanish for horizontal fields. Horizontal fields increase the critical Rayleigh number and the critical wavelength for all rolls except longitudinal rolls. For a nonuniform field, our analysis shows that the magnetic effect on convection is represented by a dimensionless vector parameter which measures the relative strength of the induced magnetic buoyancy force due to the applied field gradient. The vertical component of this parameter competes with the gravitational buoyancy effect, and a critical relationship between this component and the Rayleigh number is identified for the onset of convection. Therefore, Rayleigh-Benard convection in such fluids can be enhanced or suppressed by the field. It also shows that magnetothermal convection is possible in both paramagnetic and diamagnetic fluids. Our theoretical predictions for paramagnetic fluids agree with experiments. Magnetically driven convection in diamagnetic fluids should be observable even in pure water using current technology.

Impact of Vial Capping on Residual Seal Force and Container Closure Integrity.

PubMed

Mathaes, Roman; Mahler, Hanns-Christian; Roggo, Yves; Ovadia, Robert; Lam, Philippe; Stauch, Oliver; Vogt, Martin; Roehl, Holger; Huwyler, Joerg; Mohl, Silke; Streubel, Alexander

2016-01-01

The vial capping process is a critical unit operation during drug product manufacturing, as it could possibly generate cosmetic defects or even affect container closure integrity. Yet there is significant variability in capping equipment and processes, and their relation to potential defects or container closure integrity has not been thoroughly studied. In this study we applied several methods-residual seal force tester, a self-developed system of a piezo force sensor measurement, and computed tomography-to characterize different container closure system combinations that had been sealed using different capping process parameter settings. Additionally, container closure integrity of these samples was measured using helium leakage (physical container closure integrity) and compared to characterization data. The different capping equipment settings lead to residual seal force values from 7 to 115 N. High residual seal force values were achieved with high capping pre-compression force and a short distance between the capping plate and plunge. The choice of container closure system influenced the obtained residual seal force values. The residual seal force tester and piezoelectric measurements showed similar trends. All vials passed physical container closure integrity testing, and no stopper rupture was seen with any of the settings applied, suggesting that container closure integrity was warranted for the studied container closure system with the chosen capping setting ranges. The vial capping process is a critical unit operation during drug product manufacturing, as it could possibly generate cosmetic defects or even affect container closure integrity. Yet there is significant variability in capping equipment and processes, and their relation to potential defects or container closure integrity has not been thoroughly studied. In this study we applied several methods-residual seal force tester, a self-developed system of a piezo force sensor measurement, and computed tomography-to characterize different container closure system combinations that had been sealed using different capping process parameter settings. The residual seal force tester can analyze a variety of different container closure systems independent of the capping equipment. An adequate and safe residual seal force range for each container closure system configuration can be established with the residual seal force tester and additional methods like computed tomography scans and leak testing. In the residual seal force range studied, the physical container closure integrity of the container closure system was warranted. © PDA, Inc. 2016.

Influence of Different Container Closure Systems and Capping Process Parameters on Product Quality and Container Closure Integrity (CCI) in GMP Drug Product Manufacturing.

PubMed

Mathaes, Roman; Mahler, Hanns-Christian; Roggo, Yves; Huwyler, Joerg; Eder, Juergen; Fritsch, Kamila; Posset, Tobias; Mohl, Silke; Streubel, Alexander

2016-01-01

Capping equipment used in good manufacturing practice manufacturing features different designs and a variety of adjustable process parameters. The overall capping result is a complex interplay of the different capping process parameters and is insufficiently described in literature. It remains poorly studied how the different capping equipment designs and capping equipment process parameters (e.g., pre-compression force, capping plate height, turntable rotating speed) contribute to the final residual seal force of a sealed container closure system and its relation to container closure integrity and other drug product quality parameters. Stopper compression measured by computer tomography correlated to residual seal force measurements.In our studies, we used different container closure system configurations from different good manufacturing practice drug product fill & finish facilities to investigate the influence of differences in primary packaging, that is, vial size and rubber stopper design on the capping process and the capped drug product. In addition, we compared two large-scale good manufacturing practice manufacturing capping equipment and different capping equipment settings and their impact on product quality and integrity, as determined by residual seal force.The capping plate to plunger distance had a major influence on the obtained residual seal force values of a sealed vial, whereas the capping pre-compression force and the turntable rotation speed showed only a minor influence on the residual seal force of a sealed vial. Capping process parameters could not easily be transferred from capping equipment of different manufacturers. However, the residual seal force tester did provide a valuable tool to compare capping performance of different capping equipment. No vial showed any leakage greater than 10(-8)mbar L/s as measured by a helium mass spectrometry system, suggesting that container closure integrity was warranted in the residual seal force range tested for the tested container closure systems. Capping equipment used in good manufacturing practice manufacturing features different designs and a variety of adjustable process parameters. The overall capping result is a complex interplay of the different capping process parameters and is insufficiently described in the literature. It remains poorly studied how the different capping equipment designs and capping equipment process parameters contribute to the final capping result.In this study, we used different container closure system configurations from different good manufacturing process drug product fill & finish facilities to investigate the influence of the vial size and the rubber stopper design on the capping process. In addition, we compared two examples of large-scale good manufacturing process capping equipment and different capping equipment settings and their impact on product quality and integrity, as determined by residual seal force. © PDA, Inc. 2016.

Polarizable atomic multipole X-ray refinement: application to peptide crystals

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

Schnieders, Michael J.; Fenn, Timothy D.; Howard Hughes Medical Institute

2009-09-01

A method to accelerate the computation of structure factors from an electron density described by anisotropic and aspherical atomic form factors via fast Fourier transformation is described for the first time. Recent advances in computational chemistry have produced force fields based on a polarizable atomic multipole description of biomolecular electrostatics. In this work, the Atomic Multipole Optimized Energetics for Biomolecular Applications (AMOEBA) force field is applied to restrained refinement of molecular models against X-ray diffraction data from peptide crystals. A new formalism is also developed to compute anisotropic and aspherical structure factors using fast Fourier transformation (FFT) of Cartesian Gaussianmore » multipoles. Relative to direct summation, the FFT approach can give a speedup of more than an order of magnitude for aspherical refinement of ultrahigh-resolution data sets. Use of a sublattice formalism makes the method highly parallelizable. Application of the Cartesian Gaussian multipole scattering model to a series of four peptide crystals using multipole coefficients from the AMOEBA force field demonstrates that AMOEBA systematically underestimates electron density at bond centers. For the trigonal and tetrahedral bonding geometries common in organic chemistry, an atomic multipole expansion through hexadecapole order is required to explain bond electron density. Alternatively, the addition of interatomic scattering (IAS) sites to the AMOEBA-based density captured bonding effects with fewer parameters. For a series of four peptide crystals, the AMOEBA–IAS model lowered R{sub free} by 20–40% relative to the original spherically symmetric scattering model.« less

Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models.

PubMed

Mereghetti, Paolo; Maccari, Giuseppe; Spampinato, Giulia Lia Beatrice; Tozzini, Valentina

2016-08-25

The increasing trend in the recent literature on coarse grained (CG) models testifies their impact in the study of complex systems. However, the CG model landscape is variegated: even considering a given resolution level, the force fields are very heterogeneous and optimized with very different parametrization procedures. Along the road for standardization of CG models for biopolymers, here we describe a strategy to aid building and optimization of statistics based analytical force fields and its implementation in the software package AsParaGS (Assisted Parameterization platform for coarse Grained modelS). Our method is based on the use and optimization of analytical potentials, optimized by targeting internal variables statistical distributions by means of the combination of different algorithms (i.e., relative entropy driven stochastic exploration of the parameter space and iterative Boltzmann inversion). This allows designing a custom model that endows the force field terms with a physically sound meaning. Furthermore, the level of transferability and accuracy can be tuned through the choice of statistical data set composition. The method-illustrated by means of applications to helical polypeptides-also involves the analysis of two and three variable distributions, and allows handling issues related to the FF term correlations. AsParaGS is interfaced with general-purpose molecular dynamics codes and currently implements the "minimalist" subclass of CG models (i.e., one bead per amino acid, Cα based). Extensions to nucleic acids and different levels of coarse graining are in the course.

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

Refining Markov state models for conformational dynamics using ensemble-averaged data and time-series trajectories

NASA Astrophysics Data System (ADS)

Matsunaga, Y.; Sugita, Y.

2018-06-01

A data-driven modeling scheme is proposed for conformational dynamics of biomolecules based on molecular dynamics (MD) simulations and experimental measurements. In this scheme, an initial Markov State Model (MSM) is constructed from MD simulation trajectories, and then, the MSM parameters are refined using experimental measurements through machine learning techniques. The second step can reduce the bias of MD simulation results due to inaccurate force-field parameters. Either time-series trajectories or ensemble-averaged data are available as a training data set in the scheme. Using a coarse-grained model of a dye-labeled polyproline-20, we compare the performance of machine learning estimations from the two types of training data sets. Machine learning from time-series data could provide the equilibrium populations of conformational states as well as their transition probabilities. It estimates hidden conformational states in more robust ways compared to that from ensemble-averaged data although there are limitations in estimating the transition probabilities between minor states. We discuss how to use the machine learning scheme for various experimental measurements including single-molecule time-series trajectories.

Strain field reconstruction on composite spars based on the identification of equivalent load conditions

NASA Astrophysics Data System (ADS)

Airoldi, A.; Marelli, L.; Bettini, P.; Sala, G.; Apicella, A.

2017-04-01

Technologies based on optical fibers provide the possibility of installing relatively dense networks of sensors that can perform effective strain sensing functions during the operational life of structures. A contemporary trend is the increasing adoption of composite materials in aerospace constructions, which leads to structural architectures made of large monolithic elements. The paper is aimed at showing the feasibility of a detailed reconstruction of the strain field in a composite spar, which is based on the development of reference finite element models and the identification of load modes, consisting of a parameterized set of forces. The procedure is described and assessed in ideal conditions. Thereafter, a surrogate model is used to obtain realistic representation of the data acquired by the strain sensing system, so that the developed procedure is evaluated considering local effects due to the introduction of loads, significant modelling discrepancy in the development of the reference model and the presence of measurement noise. Results show that the method can obtain a robust and quite detailed reconstruction of strain fields, even at the level of local distributions, of the internal forces in the spars and of the displacements, by identifying an equivalent set of load parameters. Finally, the trade-off between the number of sensor and the accuracy, and the optimal position of the sensors for a given maximum number of sensors is evaluated by performing a multi-objective optimization, thus showing that even a relative dense network of externally applied sensors can be used to achieve good quality results.

Tunnel effect measuring systems and particle detectors

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1994-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.

Tunnel effect measuring systems and particle detectors

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1993-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.

Tunnel effect wave energy detection

NASA Technical Reports Server (NTRS)

Kaiser, William J. (Inventor); Waltman, Steven B. (Inventor); Kenny, Thomas W. (Inventor)

1995-01-01

Methods and apparatus for measuring gravitational and inertial forces, magnetic fields, or wave or radiant energy acting on an object or fluid in space provide an electric tunneling current through a gap between an electrode and that object or fluid in space and vary that gap with any selected one of such forces, magnetic fields, or wave or radiant energy acting on that object or fluid. These methods and apparatus sense a corresponding variation in an electric property of that gap and determine the latter force, magnetic fields, or wave or radiant energy in response to that corresponding variation, and thereby sense or measure such parameters as acceleration, position, particle mass, velocity, magnetic field strength, presence or direction, or wave or radiant energy intensity, presence or direction.

Improvements in GRACE Gravity Field Determination through Stochastic Observation Modeling

NASA Astrophysics Data System (ADS)

McCullough, C.; Bettadpur, S. V.

2016-12-01

Current unconstrained Release 05 GRACE gravity field solutions from the Center for Space Research (CSR RL05) assume random observation errors following an independent multivariate Gaussian distribution. This modeling of observations, a simplifying assumption, fails to account for long period, correlated errors arising from inadequacies in the background force models. Fully modeling the errors inherent in the observation equations, through the use of a full observation covariance (modeling colored noise), enables optimal combination of GPS and inter-satellite range-rate data and obviates the need for estimating kinematic empirical parameters during the solution process. Most importantly, fully modeling the observation errors drastically improves formal error estimates of the spherical harmonic coefficients, potentially enabling improved uncertainty quantification of scientific results derived from GRACE and optimizing combinations of GRACE with independent data sets and a priori constraints.

Problems of low-parameter equations of state

NASA Astrophysics Data System (ADS)

Petrik, G. G.

2017-11-01

The paper focuses on the system approach to problems of low-parametric equations of state (EOS). It is a continuation of the investigations in the field of substantiated prognosis of properties on two levels, molecular and thermodynamic. Two sets of low-parameter EOS have been considered based on two very simple molecular-level models. The first one consists of EOS of van der Waals type (a modification of van der Waals EOS proposed for spheres). The main problem of these EOS is a weak connection with the micro-level, which raise many uncertainties. The second group of EOS has been derived by the author independently of the ideas of van der Waals based on the model of interacting point centers (IPC). All the parameters of the EOS have a meaning and are associated with the manifestation of attractive and repulsive forces. The relationship between them is found to be the control parameter of the thermodynamic level. In this case, EOS IPC passes into a one-parameter family. It is shown that many EOS of vdW-type can be included in the framework of the PC model. Simultaneously, all their parameters acquire a physical meaning.

Permanent superconducting magnets for space applications

NASA Technical Reports Server (NTRS)

Weinstein, Roy

1994-01-01

Work has been done to develop superconducting trapped field magnets (TFM's) and to apply them to a bumper-tether device for magnetic docking of spacecraft. The quality parameters for TFM's are J(c), the critical current of the superconductor, and d, the diameter of the superconducting tile. During this year we have doubled d, for production models, from 1 cm to 2 cm. This was done by means of seeding, an improved temperature profile in processing, and the addition of 1 percent Pt to the superconductor chemistry. Using these tiles we have set increasing records for the fields' permanent magnets. Magnets fabricated from old 1 cm tiles trapped 1.52 Tesla at 77K, 4.0T at 65K and 7.0T at 55K. The second of these fields broke a 17 year old record set at Stanford. The third field broke our own record. More recently using 2 cm tiles, we have trapped 2.3T at 77K, and 5.3T at 65K. We expect to trap lOT at 55K in this magnet in the near future. We have also achieved increases in J(c) using a method we developed for seeding U-235, and subsequently bombarding with neutrons. This method doubles J(c). We have not yet fabricated magnets from these tiles. During this year we have increased production yields from 15 percent to 95 percent. We have explored the properties of a magnetic bumper-tether for spacecraft. We have measured the bumper forces, and their dependence on time, distance, and the field of the ordinary ferromagnet (used together with a TFM). We have accounted for 85 percent of the collision energy, and its transformation to magnetic energy and heat energy. We have learned to control the relative bumper and tether forces by controlling TFM and ferromagnetic field strengths.

Interfacial Force Field Characterization in a Constrained Vapor Bubble Thermosyphon

NASA Technical Reports Server (NTRS)

DasGupta, Sunando; Plawsky, Joel L.; Wayner, Peter C., Jr.

1995-01-01

Isothermal profiles of the extended meniscus in a quartz cuvette were measured in the earth's gravitational field using an image-analyzing interferometer that is based on computer-enhanced video microscopy of the naturally occurring interference fringes. These profiles are a function of the stress field. Experimentally, the augmented Young-Laplace equation is an excellent model for the force field at the solid-liquid-vapor interfaces for heptane and pentane menisci on quartz and tetradecane on SFL6. The effects of refractive indices of the solid and liquid on the measurement techniques were demonstrated. Experimentally obtained values of the disjoining pressure and dispersion constants were compared to those predicted from the Dzyaloshinskii - Lifshitz - Pilaevskii theory for an ideal surface and reasonable agreements were obtained. A parameter introduced gives a quantitative measurement of the closeness of the system to equilibrium. The nonequilibrium behavior of this parameter is also presented

3-D MHD modeling and stability analysis of jet and spheromak plasmas launched into a magnetized plasma

NASA Astrophysics Data System (ADS)

Fisher, Dustin; Zhang, Yue; Wallace, Ben; Gilmore, Mark; Manchester, Ward; Arge, C. Nick

2016-10-01

The Plasma Bubble Expansion Experiment (PBEX) at the University of New Mexico uses a coaxial plasma gun to launch jet and spheromak magnetic plasma configurations into the Helicon-Cathode (HelCat) plasma device. Plasma structures launched from the gun drag frozen-in magnetic flux into the background magnetic field of the chamber providing a rich set of dynamics to study magnetic turbulence, force-free magnetic spheromaks, and shocks. Preliminary modeling is presented using the highly-developed 3-D, MHD, BATS-R-US code developed at the University of Michigan. BATS-R-US employs an adaptive mesh refinement grid that enables the capture and resolution of shock structures and current sheets, and is particularly suited to model the parameter regime under investigation. CCD images and magnetic field data from the experiment suggest the stabilization of an m =1 kink mode trailing a plasma jet launched into a background magnetic field. Results from a linear stability code investigating the effect of shear-flow as a cause of this stabilization from magnetic tension forces on the jet will be presented. Initial analyses of a possible magnetic Rayleigh Taylor instability seen at the interface between launched spheromaks and their entraining background magnetic field will also be presented. Work supported by the Army Research Office Award No. W911NF1510480.

Design of Interactively Time-Pulsed Microfluidic Mixers in Microchips using Numerical Simulation

NASA Astrophysics Data System (ADS)

Fu, Lung-Ming; Tsai, Chien-Hsiung

2007-01-01

In this paper, we propose a novel technique in which driving voltages are applied interactively to the respective inlet fluid flows of three configurations of a microfluidic device, namely T-shaped, double-T-shaped, and double-cross-shaped configurations, to induce electroosmotic flow (EOF) velocity variations in such a way as to develop a rapid mixing effect in the microchannel. In these configurations a microfluidic mixer apply only one electrokinetic driving force, which drives the sample fluids and simultaneously produces a periodic switching frequency. It requires no other external driving force to induce perturbations to the flow field. The effects of the main applied electric field, the interactive frequency, and the pullback electric field on the mixing performance are thoroughly examined numerically. The optimal interactive frequency range for a given set of micromixer parameters is identified for each type of control mode. The numerical results confirm that micromixers operating at an optimal interactive frequency are capable of delivering a significantly enhanced mixing performance. Furthermore, it is shown that the optimal interactive frequency depends upon the magnitude of the main applied electric field. The interactively pulsed mixers developed in this study have a strong potential for use in lab-on-a-chip systems. They involve a simpler fabrication process than either passive or active on-chip mixers and require less human intervention in operation than their bulky external counterparts.

A model for flexi-bar to evaluate intervertebral disc and muscle forces in exercises.

PubMed

Abdollahi, Masoud; Nikkhoo, Mohammad; Ashouri, Sajad; Asghari, Mohsen; Parnianpour, Mohamad; Khalaf, Kinda

2016-10-01

This study developed and validated a lumped parameter model for the FLEXI-BAR, a popular training instrument that provides vibration stimulation. The model which can be used in conjunction with musculoskeletal-modeling software for quantitative biomechanical analyses, consists of 3 rigid segments, 2 torsional springs, and 2 torsional dashpots. Two different sets of experiments were conducted to determine the model's key parameters including the stiffness of the springs and the damping ratio of the dashpots. In the first set of experiments, the free vibration of the FLEXI-BAR with an initial displacement at its end was considered, while in the second set, forced oscillations of the bar were studied. The properties of the mechanical elements in the lumped parameter model were derived utilizing a non-linear optimization algorithm which minimized the difference between the model's prediction and the experimental data. The results showed that the model is valid (8% error) and can be used for simulating exercises with the FLEXI-BAR for excitations in the range of the natural frequency. The model was then validated in combination with AnyBody musculoskeletal modeling software, where various lumbar disc, spinal muscles and hand muscles forces were determined during different FLEXI-BAR exercise simulations. Copyright © 2016 IPEM. Published by Elsevier Ltd. All rights reserved.

Dynamic identification of axial force and boundary restraints in tie rods and cables with uncertainty quantification using Set Inversion Via Interval Analysis

NASA Astrophysics Data System (ADS)

Kernicky, Timothy; Whelan, Matthew; Al-Shaer, Ehab

2018-06-01

A methodology is developed for the estimation of internal axial force and boundary restraints within in-service, prismatic axial force members of structural systems using interval arithmetic and contractor programming. The determination of the internal axial force and end restraints in tie rods and cables using vibration-based methods has been a long standing problem in the area of structural health monitoring and performance assessment. However, for structural members with low slenderness where the dynamics are significantly affected by the boundary conditions, few existing approaches allow for simultaneous identification of internal axial force and end restraints and none permit for quantifying the uncertainties in the parameter estimates due to measurement uncertainties. This paper proposes a new technique for approaching this challenging inverse problem that leverages the Set Inversion Via Interval Analysis algorithm to solve for the unknown axial forces and end restraints using natural frequency measurements. The framework developed offers the ability to completely enclose the feasible solutions to the parameter identification problem, given specified measurement uncertainties for the natural frequencies. This ability to propagate measurement uncertainty into the parameter space is critical towards quantifying the confidence in the individual parameter estimates to inform decision-making within structural health diagnosis and prognostication applications. The methodology is first verified with simulated data for a case with unknown rotational end restraints and then extended to a case with unknown translational and rotational end restraints. A laboratory experiment is then presented to demonstrate the application of the methodology to an axially loaded rod with progressively increased end restraint at one end.

Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF

PubMed Central

2014-01-01

We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted. PMID:25574157

Simulation-Based Joint Estimation of Body Deformation and Elasticity Parameters for Medical Image Analysis

PubMed Central

Foskey, Mark; Niethammer, Marc; Krajcevski, Pavel; Lin, Ming C.

2014-01-01

Estimation of tissue stiffness is an important means of noninvasive cancer detection. Existing elasticity reconstruction methods usually depend on a dense displacement field (inferred from ultrasound or MR images) and known external forces. Many imaging modalities, however, cannot provide details within an organ and therefore cannot provide such a displacement field. Furthermore, force exertion and measurement can be difficult for some internal organs, making boundary forces another missing parameter. We propose a general method for estimating elasticity and boundary forces automatically using an iterative optimization framework, given the desired (target) output surface. During the optimization, the input model is deformed by the simulator, and an objective function based on the distance between the deformed surface and the target surface is minimized numerically. The optimization framework does not depend on a particular simulation method and is therefore suitable for different physical models. We show a positive correlation between clinical prostate cancer stage (a clinical measure of severity) and the recovered elasticity of the organ. Since the surface correspondence is established, our method also provides a non-rigid image registration, where the quality of the deformation fields is guaranteed, as they are computed using a physics-based simulation. PMID:22893381

An implicit divalent counterion force field for RNA molecular dynamics

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

Henke, Paul S.; Mak, Chi H., E-mail: cmak@usc.edu; Center of Applied Mathematical Sciences, University of Southern California, Los Angeles, California 90089

How to properly account for polyvalent counterions in a molecular dynamics simulation of polyelectrolytes such as nucleic acids remains an open question. Not only do counterions such as Mg{sup 2+} screen electrostatic interactions, they also produce attractive intrachain interactions that stabilize secondary and tertiary structures. Here, we show how a simple force field derived from a recently reported implicit counterion model can be integrated into a molecular dynamics simulation for RNAs to realistically reproduce key structural details of both single-stranded and base-paired RNA constructs. This divalent counterion model is computationally efficient. It works with existing atomistic force fields, or coarse-grainedmore » models may be tuned to work with it. We provide optimized parameters for a coarse-grained RNA model that takes advantage of this new counterion force field. Using the new model, we illustrate how the structural flexibility of RNA two-way junctions is modified under different salt conditions.« less

Optimization of a Nucleic Acids united-RESidue 2-Point model (NARES-2P) with a maximum-likelihood approach

NASA Astrophysics Data System (ADS)

He, Yi; Liwo, Adam; Scheraga, Harold A.

2015-12-01

Coarse-grained models are useful tools to investigate the structural and thermodynamic properties of biomolecules. They are obtained by merging several atoms into one interaction site. Such simplified models try to capture as much as possible information of the original biomolecular system in all-atom representation but the resulting parameters of these coarse-grained force fields still need further optimization. In this paper, a force field optimization method, which is based on maximum-likelihood fitting of the simulated to the experimental conformational ensembles and least-squares fitting of the simulated to the experimental heat-capacity curves, is applied to optimize the Nucleic Acid united-RESidue 2-point (NARES-2P) model for coarse-grained simulations of nucleic acids recently developed in our laboratory. The optimized NARES-2P force field reproduces the structural and thermodynamic data of small DNA molecules much better than the original force field.

Improved Force Fields for Peptide Nucleic Acids with Optimized Backbone Torsion Parameters.

PubMed

Jasiński, Maciej; Feig, Michael; Trylska, Joanna

2018-06-06

Peptide nucleic acids are promising nucleic acid analogs for antisense therapies as they can form stable duplex and triplex structures with DNA and RNA. Computational studies of PNA-containing duplexes and triplexes are an important component for guiding their design, yet existing force fields have not been well validated and parametrized with modern computational capabilities. We present updated CHARMM and Amber force fields for PNA that greatly improve the stability of simulated PNA-containing duplexes and triplexes in comparison with experimental structures and allow such systems to be studied on microsecond time scales. The force field modifications focus on reparametrized PNA backbone torsion angles to match high-level quantum mechanics reference energies for a model compound. The microsecond simulations of PNA-PNA, PNA-DNA, PNA-RNA, and PNA-DNA-PNA complexes also allowed a comprehensive analysis of hydration and ion interactions with such systems.

Model Evaluation with Multi-wavelength Satellite Observations Using a Neural Network

NASA Astrophysics Data System (ADS)

Kolassa, Jana; Jimenez, Carlos; Aires, Filipe

2013-04-01

A methodology has been developed to evaluate fields of modelled parameters against a set of satellite observations. The method employs a Neural Network (NN) to construct a statistical model capturing the relationship between the satellite observations and the parameter from a land surface model, in this case the Soil Moisture (SM). This statistical model is then used to estimate the parameter of interest from the set of satellite observations. These estimates are compared to the modelled parameter in order to detect local deviations indicating a possible problem in the model or in the satellite observations. Several synthetic tests, during which an artificial error was added to the"true" soil moisture fields, showed that the methodology is able to correct the errors (Jimenez et al., submitted, 2012). This evaluation technique is very general and can be applied to any modelled parameter for which sensitive satellite observations are available. The use of NNs simplifies the evaluation of the model against satellite observations and is particularly well-suited to utilize the synergy from the observations at different wavelengths (Aires et al., 2005, 2012). In this study the proposed methodology has been applied to evaluate SM fields from a number of land surface models against a synergy of satellite observations from passive and active microwave, infrared and visible sensors. In an inter-comparison of the performance of several land surface models (ORCHIDEE (de Rosnay et al., 2002), HTESSEL (Balsamo et al., 2009), JULES (Best et al., 2011) ) it was found that the soil moisture fields from JULES, HTESSEL and ORCHIDEE are very consistent with the observations, but ORCHIDEE soil moisture shows larger local deviations close to some river basins (Kolassa et al., in press, 2012; Jimenez et al., submitted, 2012). Differences between all models and the observations could also be observed in the Eastern US and over mountainous regions, however, the errors here are more likely linked to the retrieved SM uncertainties. The proposed methodology can also be used to evaluate the quality of the model forcings: two soil moisture fields from ORCHIDEE using WATCH (Weedon et al., 2011) and ERA-interim (Balsamo et al., 2010) forcings were analysed. It was shown that the WATCH forcing data are more optimal, underlining the importance of forcing data for the accuracy of model predictions (Kolassa et al., in press, 2012). References Aires, F., Prigent, C., and Rossow, W.B. (2005), Sensitivity of satellite microwave and infrared observations to soil moisture at a global scale: 2. Global statistical relationships, J. Geophys. Res., 110, D11103, doi:10.1029/2004JD005094. Aires, F., O. Aznay, C. Prigent, M. Paul, F. Bernardo, Synergetic multi-wavelegnth remote sensing versus a posteriori combination of retrieved products: Application for the retrieval of atmospheric profiles using MetOp measurements, J. Geophys. Res., 2011 Balsamo, G., Viterbo, P., Beljaars, A., van den Hurk, B., Hirschi, M., Betts, A. and Scipa,l K. (2009) A Revised Hydrology for the ECMWF Model: Verification from Field Site to Terrestrial Water Storage and Impact in the Integrated Forecast System, J. Hydrol., 10, 623-643 Balsamo, G., Boussetta, S., Lopez, P., and Ferranti, L. (2010), Evaluation of ERA-Interim and ERA- Interim-GPCP-rescaled precipitation over the U.S.A., ERA-Report Series, 5, pp. 10. Best, M. J., M. Pryor, D. B. Clark, G. G. Rooney, R .L. H. Essery, C. B. Ménard, J. M. Edwards, M. A. Hendry, A. Porson, N. Gedney, L. M. Mercado, S. Sitch, E. Blyth, O. Boucher, P. M. Cox, C. S. B. Grimmond, and R. J. Harding (2011), The Joint UK Land Environment Simulator (JULES), model description - Part 1: Energy and water fluxes, Geosci. Model Dev., 4 Jimenez, C., Clark, D., Kolassa, J., Aires, F., Prigent, C., and Blyth, E. (2012), A joint analysis of modeled soil moisture fields and satellite observations (2012), J. Geophys. Res., Kolassa, J., Aires, F., Polcher, J., Prigent, C., and Pereira, J. (2012), Soil moisture Retrieval from Multi-instrument Observations: Information Content Analysis and Retrieval Methodology (2012), J. Geophys. Res., de Rosnay, P., Polcher, J., Bruen, M., Laval, K. (2002), Impact of a physically based soil water flow and soil-plant interaction representation for modeling large-scale land surface processes, J. Geophys. Res., 107, D11, 4118, 10.1029/2001JD000634 Weedon, G.P., Gomes, S., Viterbo, P., Shuttleworth, W.J., Blyth, E., O ̈sterle, H., Adam, J.C., Bellouin, N., Boucher, O., and Best, M. (2011), Creation of the WATCH Forcing Data and its use to assess global and regional reference crop evaporation over land during the twentieth century, J. Hydrometeorology,12, 5, pp. 823-848.

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.

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

PubMed

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

2017-08-30

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

Toward more realistic projections of soil carbon dynamics by Earth system models

USGS Publications Warehouse

Luo, Y.; Ahlström, Anders; Allison, Steven D.; Batjes, Niels H.; Brovkin, V.; Carvalhais, Nuno; Chappell, Adrian; Ciais, Philippe; Davidson, Eric A.; Finzi, Adien; Georgiou, Katerina; Guenet, Bertrand; Hararuk, Oleksandra; Harden, Jennifer; He, Yujie; Hopkins, Francesca; Jiang, L.; Koven, Charles; Jackson, Robert B.; Jones, Chris D.; Lara, M.; Liang, J.; McGuire, A. David; Parton, William; Peng, Changhui; Randerson, J.; Salazar, Alejandro; Sierra, Carlos A.; Smith, Matthew J.; Tian, Hanqin; Todd-Brown, Katherine E. O; Torn, Margaret S.; van Groenigen, Kees Jan; Wang, Ying; West, Tristram O.; Wei, Yaxing; Wieder, William R.; Xia, Jianyang; Xu, Xia; Xu, Xiaofeng; Zhou, T.

2016-01-01

Soil carbon (C) is a critical component of Earth system models (ESMs), and its diverse representations are a major source of the large spread across models in the terrestrial C sink from the third to fifth assessment reports of the Intergovernmental Panel on Climate Change (IPCC). Improving soil C projections is of a high priority for Earth system modeling in the future IPCC and other assessments. To achieve this goal, we suggest that (1) model structures should reflect real-world processes, (2) parameters should be calibrated to match model outputs with observations, and (3) external forcing variables should accurately prescribe the environmental conditions that soils experience. First, most soil C cycle models simulate C input from litter production and C release through decomposition. The latter process has traditionally been represented by first-order decay functions, regulated primarily by temperature, moisture, litter quality, and soil texture. While this formulation well captures macroscopic soil organic C (SOC) dynamics, better understanding is needed of their underlying mechanisms as related to microbial processes, depth-dependent environmental controls, and other processes that strongly affect soil C dynamics. Second, incomplete use of observations in model parameterization is a major cause of bias in soil C projections from ESMs. Optimal parameter calibration with both pool- and flux-based data sets through data assimilation is among the highest priorities for near-term research to reduce biases among ESMs. Third, external variables are represented inconsistently among ESMs, leading to differences in modeled soil C dynamics. We recommend the implementation of traceability analyses to identify how external variables and model parameterizations influence SOC dynamics in different ESMs. Overall, projections of the terrestrial C sink can be substantially improved when reliable data sets are available to select the most representative model structure, constrain parameters, and prescribe forcing fields.

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.

Measurement of time-varying displacement fields in cell culture for traction force optical coherence microscopy (Conference Presentation)

NASA Astrophysics Data System (ADS)

Mulligan, Jeffrey A.; Adie, Steven G.

2017-02-01

Mechanobiology is an emerging field which seeks to link mechanical forces and properties to the behaviors of cells and tissues in cancer, stem cell growth, and other processes. Traction force microscopy (TFM) is an imaging technique that enables the study of traction forces exerted by cells on their environment to migrate as well as sense and manipulate their surroundings. To date, TFM research has been performed using incoherent imaging modalities and, until recently, has been largely confined to the study of cell-induced tractions within two-dimensions using highly artificial and controlled environments. As the field of mechanobiology advances, and demand grows for research in physiologically relevant 3D culture and in vivo models, TFM will require imaging modalities that support such settings. Optical coherence microscopy (OCM) is an interferometric imaging modality which enables 3D cellular resolution imaging in highly scattering environments. Moreover, optical coherence elastography (OCE) enables the measurement of tissue mechanical properties. OCE relies on the principle of measuring material deformations in response to artificially applied stress. By extension, similar techniques can enable the measurement of cell-induced deformations, imaged with OCM. We propose traction force optical coherence microscopy (TF-OCM) as a natural extension and partner to existing OCM and OCE methods. We report the first use of OCM data and digital image correlation to track temporally varying displacement fields exhibited within a 3D culture setting. These results mark the first steps toward the realization of TF-OCM in 2D and 3D settings, bolstering OCM as a platform for advancing research in mechanobiology.

Interactions between vortex tubes and magnetic-flux rings at high kinetic and magnetic Reynolds numbers

NASA Astrophysics Data System (ADS)

Kivotides, Demosthenes

2018-03-01

The interactions between vortex tubes and magnetic-flux rings in incompressible magnetohydrodynamics are investigated at high kinetic and magnetic Reynolds numbers, and over a wide range of the interaction parameter. The latter is a measure of the turnover time of the large-scale fluid motions in units of the magnetic damping time, or of the strength of the Lorentz force in units of the inertial force. The small interaction parameter results, which are related to kinematic turbulent dynamo studies, indicate the evolution of magnetic rings into flattened spirals wrapped around the vortex tubes. This process is also observed at intermediate interaction parameter values, only now the Lorentz force creates new vortical structures at the magnetic spiral edges, which have a striking solenoid vortex-line structure, and endow the flattened magnetic-spiral surfaces with a curvature. At high interaction parameter values, the decisive physical factor is Lorentz force effects. The latter create two (adjacent to the magnetic ring) vortex rings that reconnect with the vortex tube by forming an intriguing, serpentinelike, vortex-line structure, and generate, in turn, two new magnetic rings, adjacent to the initial one. In this regime, the morphologies of the vorticity and magnetic field structures are similar. The effects of these structures on kinetic and magnetic energy spectra, as well as on the direction of energy transfer between flow and magnetic fields, are also indicated.

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.

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.

Diagnostics of sources of tropospheric ozone using data assimilation during the KORUS-AQ campaign

NASA Astrophysics Data System (ADS)

Gaubert, B.; Emmons, L. K.; Miyazaki, K.; Buchholz, R. R.; Tang, W.; Arellano, A. F., Jr.; Tilmes, S.; Barré, J.; Worden, H. M.; Raeder, K.; Anderson, J. L.; Edwards, D. P.

2017-12-01

Atmospheric oxidative capacity plays a crucial role in the fate of greenhouse gases and air pollutants as well as in the formation of secondary pollutants such as tropospheric ozone. The attribution of sources of tropospheric ozone is a difficult task because of biases in input parameters and forcings such as emissions and meteorology in addition to errors in chemical schemes. We assimilate satellite remote sensing observations of ozone precursors such as carbon monoxide (CO) and nitrogen dioxide (NO2) in the global coupled chemistry-transport model: Community Atmosphere Model with Chemistry (CAM-Chem). The assimilation is completed using an Ensemble Adjustment Kalman Filter (EAKF) in the Data Assimilation Research Testbed (DART) framework which allows estimates of unobserved parameters and potential constraints on secondary pollutants and emissions. The ensemble will be constructed using perturbations in chemical kinetics, different emission fields and by assimilating meteorological observations to fully assess uncertainties in the chemical fields of targeted species. We present a set of tools such as emission tags (CO and propane), combined with diagnostic analysis of chemical regimes and perturbation of emissions ratios to estimate a regional budget of primary and secondary pollutants in East Asia and their sensitivity to data assimilation. This study benefits from the large set of aircraft and ozonesonde in-situ observations from the Korea-United States Air Quality (KORUS-AQ) campaign that occurred in South Korea in May-June 2016.

Structure and dynamics of acetate anion-based ionic liquids from molecular dynamics study

NASA Astrophysics Data System (ADS)

Chandran, Aneesh; Prakash, Karthigeyan; Senapati, Sanjib

2010-08-01

Acetate anion-based ionic liquids (ILs) have found wide range of applications. The microstructure and dynamics of this IL family have not been clearly understood yet. We report molecular dynamics simulation results of three acetate anion-based ionic liquids that encompass the most common IL cations. Simulations are performed based on a set of proposed force field parameters for IL acetate anion which can be combined with existing parameters for IL cations to simulate large variety of ILs. The computed liquid density and IR spectral data for [BMIM][Ac] are found to match very well with available experimental results. The strong amino-group-associated interactions in [TMG][Ac] are seen to bring about higher cohesive energy density, stronger ion packing, and more restricted translational and rotational mobilities of the constituent ions. The IL anions are found to track the cation movements in all systems, implying that ions in ILs travel in pairs or clusters.

Zwitterionic lipid assemblies: Molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field

PubMed Central

Shinoda, Wataru; DeVane, Russell; Klein, Michael L.

2010-01-01

A new coarse-grained (CG) intermolecular force field is presented for a series of zwitterionic lipids. The model is an extension of our previous work on nonionic surfactants and is designed to reproduce experimental surface/interfacial properties as well as distribution functions from all-atom molecular dynamics (MD) simulations. Using simple functional forms, the force field parameters are optimized for multiple lipid molecules, simultaneously. The resulting CG lipid bilayers have reasonable molecular areas, chain order parameters, and elastic properties. The computed surface pressure vs. area (π-A) curve for a DPPC monolayer demonstrates a significant improvement over the previous CG models. The DPPC monolayer has a longer persistence length than a PEG lipid monolayer, exhibiting a long-lived curved monolayer surface under negative tension. The bud ejected from an oversaturated DPPC monolayer has a large bicelle-like structure, which is different from the micellar bud formed from an oversaturated PEG lipid monolayer. We have successfully observed vesicle formation during CG-MD simulations, starting from an aggregate of DMPC molecules. Depending on the aggregate size, the lipid assembly spontaneously transforms into a closed vesicle or a bicelle. None of the various intermediate structures between these extremes seem to be stable. An attempt to observe fusion of two vesicles through the application of an external adhesion force was not successful. The present CG force field also supports stable multi-lamellar DMPC vesicles. PMID:20438090

Parametrically driven scalar field in an expanding background

NASA Astrophysics Data System (ADS)

Yanez-Pagans, Sergio; Urzagasti, Deterlino; Oporto, Zui

2017-10-01

We study the existence and dynamic behavior of localized and extended structures in a massive scalar inflaton field ϕ in 1 +1 dimensions in the framework of an expanding universe with constant Hubble parameter. We introduce a parametric forcing, produced by another quantum scalar field ψ , over the effective mass squared around the minimum of the inflaton potential. For this purpose, we study the system in the context of the cubic quintic complex Ginzburg-Landau equation and find the associated amplitude equation to the cosmological scalar field equation, which near the parametric resonance allows us to find the field amplitude. We find homogeneous null solutions, flat-top expanding solitons, and dark soliton patterns. No persistent non-null solutions are found in the absence of parametric forcing, and divergent solutions are obtained when the forcing amplitude is greater than 4 /3 .

The impact of volcanic aerosol on the Northern Hemisphere stratospheric polar vortex: mechanisms and sensitivity to forcing structure

NASA Astrophysics Data System (ADS)

Toohey, M.; Krüger, K.; Bittner, M.; Timmreck, C.; Schmidt, H.

2014-12-01

Observations and simple theoretical arguments suggest that the Northern Hemisphere (NH) stratospheric polar vortex is stronger in winters following major volcanic eruptions. However, recent studies show that climate models forced by prescribed volcanic aerosol fields fail to reproduce this effect. We investigate the impact of volcanic aerosol forcing on stratospheric dynamics, including the strength of the NH polar vortex, in ensemble simulations with the Max Planck Institute Earth System Model. The model is forced by four different prescribed forcing sets representing the radiative properties of stratospheric aerosol following the 1991 eruption of Mt. Pinatubo: two forcing sets are based on observations, and are commonly used in climate model simulations, and two forcing sets are constructed based on coupled aerosol-climate model simulations. For all forcings, we find that simulated temperature and zonal wind anomalies in the NH high latitudes are not directly impacted by anomalous volcanic aerosol heating. Instead, high-latitude effects result from enhancements in stratospheric residual circulation, which in turn result, at least in part, from enhanced stratospheric wave activity. High-latitude effects are therefore much less robust than would be expected if they were the direct result of aerosol heating. Both observation-based forcing sets result in insignificant changes in vortex strength. For the model-based forcing sets, the vortex response is found to be sensitive to the structure of the forcing, with one forcing set leading to significant strengthening of the polar vortex in rough agreement with observation-based expectations. Differences in the dynamical response to the forcing sets imply that reproducing the polar vortex responses to past eruptions, or predicting the response to future eruptions, depends on accurate representation of the space-time structure of the volcanic aerosol forcing.

The Dynamics of Phonological Planning

ERIC Educational Resources Information Center

Roon, Kevin D.

2013-01-01

This dissertation proposes a dynamical computational model of the timecourse of phonological parameter setting. In the model, phonological representations embrace phonetic detail, with phonetic parameters represented as activation fields that evolve over time and determine the specific parameter settings of a planned utterance. Existing models of…

The effect of signal acquisition and processing choices on ApEn values: towards a "gold standard" for distinguishing effort levels from isometric force records.

PubMed

Forrest, Sarah M; Challis, John H; Winter, Samantha L

2014-06-01

Approximate entropy (ApEn) is frequently used to identify changes in the complexity of isometric force records with ageing and disease. Different signal acquisition and processing parameters have been used, making comparison or confirmation of results difficult. This study determined the effect of sampling and parameter choices by examining changes in ApEn values across a range of submaximal isometric contractions of the first dorsal interosseus. Reducing the sample rate by decimation changed both the value and pattern of ApEn values dramatically. The pattern of ApEn values across the range of effort levels was not sensitive to the filter cut-off frequency, or the criterion used to extract the section of data for analysis. The complexity increased with increasing effort levels using a fixed 'r' value (which accounts for measurement noise) but decreased with increasing effort level when 'r' was set to 0.1 of the standard deviation of force. It is recommended isometric force records are sampled at frequencies >200Hz, template length ('m') is set to 2, and 'r' set to measurement system noise or 0.1SD depending on physiological process to be distinguished. It is demonstrated that changes in ApEn across effort levels are related to changes in force gradation strategy. Copyright © 2014 IPEM. Published by Elsevier Ltd. All rights reserved.

ForceGen 3D structure and conformer generation: from small lead-like molecules to macrocyclic drugs

NASA Astrophysics Data System (ADS)

Cleves, Ann E.; Jain, Ajay N.

2017-05-01

We introduce the ForceGen method for 3D structure generation and conformer elaboration of drug-like small molecules. ForceGen is novel, avoiding use of distance geometry, molecular templates, or simulation-oriented stochastic sampling. The method is primarily driven by the molecular force field, implemented using an extension of MMFF94s and a partial charge estimator based on electronegativity-equalization. The force field is coupled to algorithms for direct sampling of realistic physical movements made by small molecules. Results are presented on a standard benchmark from the Cambridge Crystallographic Database of 480 drug-like small molecules, including full structure generation from SMILES strings. Reproduction of protein-bound crystallographic ligand poses is demonstrated on four carefully curated data sets: the ConfGen Set (667 ligands), the PINC cross-docking benchmark (1062 ligands), a large set of macrocyclic ligands (182 total with typical ring sizes of 12-23 atoms), and a commonly used benchmark for evaluating macrocycle conformer generation (30 ligands total). Results compare favorably to alternative methods, and performance on macrocyclic compounds approaches that observed on non-macrocycles while yielding a roughly 100-fold speed improvement over alternative MD-based methods with comparable performance.

Bernese advances towards a global analysis of Lunar geodesy

NASA Astrophysics Data System (ADS)

Bertone, S.; Girardin, V.; Bourgoin, A.; Arnold, D.; Jaeggi, A.

2017-12-01

In this presentation we discuss our latest GRAIL-based lunar gravity fields generated with the Celestial Mechanics Approach using the planetary extension of the Bernese GNSS Software (BSW) developed at the Astronomical Institute of the University of Bern (AIUB).Based on one-way X band and two-way S-band Doppler data, we perform orbit determination by solving six initial orbital elements, dynamical parameters, and stochastic parameters in daily arcs using a least-squares adjustment. Significative improvements to our solutions come from the recent implementation of an accurate modeling of non-gravitational forces, including accelerations due to solar and planetary (albedo and IR) radiation pressure, based on the 28-plate macromodel to represent the GRAIL satellites. Also, as suggested in previous works, we deal with imperfections in the modeling of solar eclipses by both an accurate data screening at mid-latitudes and by taking into account solar panel voltage data in our processing. Empirical and pseudo-stochastic parameters are estimated on top of our dynamical modeling to absorb its deficiencies. We analyze the impact of different parametrizations using either pulses (i.e., instantaneous velocity changes) and piecewise constant accelerations (PCA) on our orbits.Based on these improved orbits, one- and two-way Doppler and KBRR data are then used together with an appropriate weighting for a combined orbit and gravity field determination process.We present our latest solutions of the lunar gravity field, based on the recent GRAIL GRGM900C gravity field (as validation of our modeling and parametrization) and on iterations from the SELENE SGM150J gravity field (to check the independence of our solution). We detail our procedure to gradually enlarge the parameter space while adding new data to our gravity field solution. In addition, we present our latest solution for the Moon tidal Love number k_2.Moreover, some important lunar geophysical parameters are best obtained by processing data from Lunar Laser Ranging (LLR) stations. We analyze the impact of a combined processing on the recovery of a set of parameters and we provide some preliminary results.Finally, we compare all of our results with the most recent solutions of the lunar gravity field and of other geodetic parameters released by other groups.

Computational intelligence-based optimization of maximally stable extremal region segmentation for object detection

NASA Astrophysics Data System (ADS)

Davis, Jeremy E.; Bednar, Amy E.; Goodin, Christopher T.; Durst, Phillip J.; Anderson, Derek T.; Bethel, Cindy L.

2017-05-01

Particle swarm optimization (PSO) and genetic algorithms (GAs) are two optimization techniques from the field of computational intelligence (CI) for search problems where a direct solution can not easily be obtained. One such problem is finding an optimal set of parameters for the maximally stable extremal region (MSER) algorithm to detect areas of interest in imagery. Specifically, this paper describes the design of a GA and PSO for optimizing MSER parameters to detect stop signs in imagery produced via simulation for use in an autonomous vehicle navigation system. Several additions to the GA and PSO are required to successfully detect stop signs in simulated images. These additions are a primary focus of this paper and include: the identification of an appropriate fitness function, the creation of a variable mutation operator for the GA, an anytime algorithm modification to allow the GA to compute a solution quickly, the addition of an exponential velocity decay function to the PSO, the addition of an "execution best" omnipresent particle to the PSO, and the addition of an attractive force component to the PSO velocity update equation. Experimentation was performed with the GA using various combinations of selection, crossover, and mutation operators and experimentation was also performed with the PSO using various combinations of neighborhood topologies, swarm sizes, cognitive influence scalars, and social influence scalars. The results of both the GA and PSO optimized parameter sets are presented. This paper details the benefits and drawbacks of each algorithm in terms of detection accuracy, execution speed, and additions required to generate successful problem specific parameter sets.

Estimation of single plane unbalance parameters of a rotor-bearing system using Kalman filtering based force estimation technique

NASA Astrophysics Data System (ADS)

Shrivastava, Akash; Mohanty, A. R.

2018-03-01

This paper proposes a model-based method to estimate single plane unbalance parameters (amplitude and phase angle) in a rotor using Kalman filter and recursive least square based input force estimation technique. Kalman filter based input force estimation technique requires state-space model and response measurements. A modified system equivalent reduction expansion process (SEREP) technique is employed to obtain a reduced-order model of the rotor system so that limited response measurements can be used. The method is demonstrated using numerical simulations on a rotor-disk-bearing system. Results are presented for different measurement sets including displacement, velocity, and rotational response. Effects of measurement noise level, filter parameters (process noise covariance and forgetting factor), and modeling error are also presented and it is observed that the unbalance parameter estimation is robust with respect to measurement noise.

Communication: Calculation of interatomic forces and optimization of molecular geometry with auxiliary-field quantum Monte Carlo

NASA Astrophysics Data System (ADS)

Motta, Mario; Zhang, Shiwei

2018-05-01

We propose an algorithm for accurate, systematic, and scalable computation of interatomic forces within the auxiliary-field quantum Monte Carlo (AFQMC) method. The algorithm relies on the Hellmann-Feynman theorem and incorporates Pulay corrections in the presence of atomic orbital basis sets. We benchmark the method for small molecules by comparing the computed forces with the derivatives of the AFQMC potential energy surface and by direct comparison with other quantum chemistry methods. We then perform geometry optimizations using the steepest descent algorithm in larger molecules. With realistic basis sets, we obtain equilibrium geometries in agreement, within statistical error bars, with experimental values. The increase in computational cost for computing forces in this approach is only a small prefactor over that of calculating the total energy. This paves the way for a general and efficient approach for geometry optimization and molecular dynamics within AFQMC.

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.

Let's get honest about sampling.

PubMed

Mobley, David L

2012-01-01

Molecular simulations see widespread and increasing use in computation and molecular design, especially within the area of molecular simulations applied to biomolecular binding and interactions, our focus here. However, force field accuracy remains a concern for many practitioners, and it is often not clear what level of accuracy is really needed for payoffs in a discovery setting. Here, I argue that despite limitations of today's force fields, current simulation tools and force fields now provide the potential for real benefits in a variety of applications. However, these same tools also provide irreproducible results which are often poorly interpreted. Continued progress in the field requires more honesty in assessment and care in evaluation of simulation results, especially with respect to convergence.

Modal Parameter Identification and Numerical Simulation for Self-anchored Suspension Bridges Based on Ambient Vibration

NASA Astrophysics Data System (ADS)

Liu, Bing; Sun, Li Guo

2018-06-01

This paper chooses the Nanjing-Hangzhou high speed overbridge, a self-anchored suspension bridge, as the research target, trying to identify the dynamic characteristic parameters of the bridge by using the peak-picking method to analyze the velocity response data under ambient excitation collected by 7 vibration pickup sensors set on the bridge deck. The ABAQUS is used to set up a three-dimensional finite element model for the full bridge and amends the finite element model of the suspension bridge based on the identified modal parameter, and suspender force picked by the PDV100 laser vibrometer. The study shows that the modal parameter can well be identified by analyzing the bridge vibration velocity collected by 7 survey points. The identified modal parameter and measured suspender force can be used as the basis of the amendment of the finite element model of the suspension bridge. The amended model can truthfully reflect the structural physical features and it can also be the benchmark model for the long-term health monitoring and condition assessment of the bridge.

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.

CHARMM Drude Polarizable Force Field for Aldopentofuranoses and Methyl-aldopentofuranosides

PubMed Central

Jana, Madhurima; MacKerell, Alexander D.

2015-01-01

An empirical all-atom CHARMM polarizable force filed for aldopentofuranoses and methyl-aldopentofuranosides based on the classical Drude oscillator is presented. A single electrostatic model is developed for eight different diastereoisomers of aldopentofuranoses by optimizing the existing electrostatic and bonded parameters as transferred from ethers, alcohols and hexopyranoses to reproduce quantum mechanical (QM) dipole moments, furanose-water interaction energies and conformational energies. Optimization of selected electrostatic and dihedral parameters was performed to generate a model for methyl-aldopentofuranosides. Accuracy of the model was tested by reproducing experimental data for crystal intramolecular geometries and lattice unit cell parameters, aqueous phase densities, and ring pucker and exocyclic rotamer populations as obtained from NMR experiments. In most cases the model is found to reproduce both QM data and experimental observables in an excellent manner, while for the remainder the level of agreement is in the satisfactory regimen. In aqueous phase simulations the monosaccharides have significantly enhanced dipoles as compared to the gas phase. The final model from this study is transferrable for future studies on carbohydrates and can be used with the existing CHARMM Drude polarizable force field for biomolecules. PMID:26018564

Longer aftershocks duration in extensional tectonic settings.

PubMed

Valerio, E; Tizzani, P; Carminati, E; Doglioni, C

2017-11-27

Aftershocks number decay through time, depending on several parameters peculiar to each seismogenic regions, including mainshock magnitude, crustal rheology, and stress changes along the fault. However, the exact role of these parameters in controlling the duration of the aftershock sequence is still unknown. Here, using two methodologies, we show that the tectonic setting primarily controls the duration of aftershocks. On average and for a given mainshock magnitude (1) aftershock sequences are longer and (2) the number of earthquakes is greater in extensional tectonic settings than in contractional ones. We interpret this difference as related to the different type of energy dissipated during earthquakes. In detail, (1) a joint effect of gravitational forces and pure elastic stress release governs extensional earthquakes, whereas (2) pure elastic stress release controls contractional earthquakes. Accordingly, normal faults operate in favour of gravity, preserving inertia for a longer period and seismicity lasts until gravitational equilibrium is reached. Vice versa, thrusts act against gravity, exhaust their inertia faster and the elastic energy dissipation is buffered by the gravitational force. Hence, for seismic sequences of comparable magnitude and rheological parameters, aftershocks last longer in extensional settings because gravity favours the collapse of the hangingwall volumes.

Inducing Lift on Spherical Particles by Traveling Magnetic Fields

NASA Technical Reports Server (NTRS)

Mazuruk, Konstantin; Grugel, Richard N.; Rose, M. Franklin (Technical Monitor)

2001-01-01

Gravity induced sedimentation of suspensions is a serious drawback to many materials and biotechnology processes, a factor that can, in principle, be overcome by utilizing an opposing Lorentz body force. In this work we demonstrate the utility of employing a traveling magnetic field (TMF) to induce a lifting force on particles dispersed in the fluid. Theoretically, a model has been developed to ascertain the net force, induced by TMF, acting on a spherical body as a function of the fluid medium's electrical conductivity and other parameters. Experimentally, the model is compared to optical observations of particle motion in the presence of TMF.

Inducing Lift on Spherical Particles by Traveling Magnetic Fields

NASA Technical Reports Server (NTRS)

Mazuruk, Konstantin; Grugel, Richard N.; Rose, M. Franklin (Technical Monitor)

2000-01-01

Gravity induced sedimentation of suspensions is a serious drawback to many materials and biotechnology processes, a factor that can, in principle, be overcome by utilizing an opposing Lorentz body force. In this work we demonstrate the utility of employing a traveling magnetic field (TMF) to induce a lifting force on particles dispersed in the fluid. Theoretically, a model has been developed to ascertain the net force, induced by TMF, acting on a spherical body as a function of the fluid medium's electrical conductivity and other parameters. Experimentally, the model is compared to optical observations of particle motion in the presence of TMF.

Validation of Moticon’s OpenGo sensor insoles during gait, jumps, balance and cross-country skiing specific imitation movements

PubMed Central

Stöggl, Thomas; Martiner, Alex

2017-01-01

ABSTRACT The purpose of this study was the experimental validation of the OpenGo sensor insole system compared to PedarX sensor insole and AMTI force-plate systems. Sixteen healthy participants performed trials in walking, running, jumping (drop and counter movement jumps), imitation drills and balance, with simultaneous measures of all three systems. Detected ground contact and flight times with OpenGo during walking, running and jumping were similar to those of AMTI. Force–time curves revealed comparable shapes between all three systems. Force impulses were 13–34% lower with OpenGo when compared to AMTI. Despite differences in mean values in some exercise modes, correlations towards AMTI were between r = 0.8 and r = 1.0 in most situations. During fast motions, with high force and impact, OpenGo provided lower force and latency in force kinetics. During balance tasks, discrepancy in the centre of pressure was found medio-lateral, while anterio–posterior direction was closer to AMTI. With awareness of these limitations, OpenGo can be applied in both clinical and research settings to evaluate temporal, force and balance parameters during different types of motion. The fully mobile OpenGo system allows for the easy and quick system application, analysis and feedback under complex field conditions, as well. PMID:27010531

On configurational forces for gradient-enhanced inelasticity

NASA Astrophysics Data System (ADS)

Floros, Dimosthenis; Larsson, Fredrik; Runesson, Kenneth

2018-04-01

In this paper we discuss how configurational forces can be computed in an efficient and robust manner when a constitutive continuum model of gradient-enhanced viscoplasticity is adopted, whereby a suitably tailored mixed variational formulation in terms of displacements and micro-stresses is used. It is demonstrated that such a formulation produces sufficient regularity to overcome numerical difficulties that are notorious for a local constitutive model. In particular, no nodal smoothing of the internal variable fields is required. Moreover, the pathological mesh sensitivity that has been reported in the literature for a standard local model is no longer present. Numerical results in terms of configurational forces are shown for (1) a smooth interface and (2) a discrete edge crack. The corresponding configurational forces are computed for different values of the intrinsic length parameter. It is concluded that the convergence of the computed configurational forces with mesh refinement depends strongly on this parameter value. Moreover, the convergence behavior for the limit situation of rate-independent plasticity is unaffected by the relaxation time parameter.

Evaluation of the novel algorithm of flexible ligand docking with moveable target-protein atoms.

PubMed

Sulimov, Alexey V; Zheltkov, Dmitry A; Oferkin, Igor V; Kutov, Danil C; Katkova, Ekaterina V; Tyrtyshnikov, Eugene E; Sulimov, Vladimir B

2017-01-01

We present the novel docking algorithm based on the Tensor Train decomposition and the TT-Cross global optimization. The algorithm is applied to the docking problem with flexible ligand and moveable protein atoms. The energy of the protein-ligand complex is calculated in the frame of the MMFF94 force field in vacuum. The grid of precalculated energy potentials of probe ligand atoms in the field of the target protein atoms is not used. The energy of the protein-ligand complex for any given configuration is computed directly with the MMFF94 force field without any fitting parameters. The conformation space of the system coordinates is formed by translations and rotations of the ligand as a whole, by the ligand torsions and also by Cartesian coordinates of the selected target protein atoms. Mobility of protein and ligand atoms is taken into account in the docking process simultaneously and equally. The algorithm is realized in the novel parallel docking SOL-P program and results of its performance for a set of 30 protein-ligand complexes are presented. Dependence of the docking positioning accuracy is investigated as a function of parameters of the docking algorithm and the number of protein moveable atoms. It is shown that mobility of the protein atoms improves docking positioning accuracy. The SOL-P program is able to perform docking of a flexible ligand into the active site of the target protein with several dozens of protein moveable atoms: the native crystallized ligand pose is correctly found as the global energy minimum in the search space with 157 dimensions using 4700 CPU ∗ h at the Lomonosov supercomputer.

Enhancing Global Land Surface Hydrology Estimates from the NASA MERRA Reanalysis Using Precipitation Observations and Model Parameter Adjustments

NASA Technical Reports Server (NTRS)

Reichle, Rolf; Koster, Randal; DeLannoy, Gabrielle; Forman, Barton; Liu, Qing; Mahanama, Sarith; Toure, Ally

2011-01-01

The Modern-Era Retrospective analysis for Research and Applications (MERRA) is a state-of-the-art reanalysis that provides. in addition to atmospheric fields. global estimates of soil moisture, latent heat flux. snow. and runoff for J 979-present. This study introduces a supplemental and improved set of land surface hydrological fields ('MERRA-Land') generated by replaying a revised version of the land component of the MERRA system. Specifically. the MERRA-Land estimates benefit from corrections to the precipitation forcing with the Global Precipitation Climatology Project pentad product (version 2.1) and from revised parameters in the rainfall interception model, changes that effectively correct for known limitations in the MERRA land surface meteorological forcings. The skill (defined as the correlation coefficient of the anomaly time series) in land surface hydrological fields from MERRA and MERRA-Land is assessed here against observations and compared to the skill of the state-of-the-art ERA-Interim reanalysis. MERRA-Land and ERA-Interim root zone soil moisture skills (against in situ observations at 85 US stations) are comparable and significantly greater than that of MERRA. Throughout the northern hemisphere, MERRA and MERRA-Land agree reasonably well with in situ snow depth measurements (from 583 stations) and with snow water equivalent from an independent analysis. Runoff skill (against naturalized stream flow observations from 15 basins in the western US) of MERRA and MERRA-Land is typically higher than that of ERA-Interim. With a few exceptions. the MERRA-Land data appear more accurate than the original MERRA estimates and are thus recommended for those interested in using '\\-tERRA output for land surface hydrological studies.

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide.

PubMed

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH 2 ). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD 3 CD in H 2 O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Development of SAAP3D force field and the application to replica-exchange Monte Carlo simulation for chignolin and C-peptide

NASA Astrophysics Data System (ADS)

Iwaoka, Michio; Suzuki, Toshiki; Shoji, Yuya; Dedachi, Kenichi; Shimosato, Taku; Minezaki, Toshiya; Hojo, Hironobu; Onuki, Hiroyuki; Hirota, Hiroshi

2017-12-01

Single amino acid potential (SAAP) would be a prominent factor to determine peptide conformations. To prove this hypothesis, we previously developed SAAP force field for molecular simulation of polypeptides. In this study, the force field was renovated to SAAP3D force field by applying more accurate three-dimensional main-chain parameters, instead of the original two-dimensional ones, for the amino acids having a long side-chain. To demonstrate effectiveness of the SAAP3D force field, replica-exchange Monte Carlo (REMC) simulation was performed for two benchmark short peptides, chignolin (H-GYDPETGTWG-OH) and C-peptide (CHO-AETAAAKFLRAHA-NH2). For chignolin, REMC/SAAP3D simulation correctly produced native β-turn structures, whose minimal all-atom root-mean-square deviation value measured from the native NMR structure (except for H) was 1.2 Å, at 300 K in implicit water, along with misfolded β-hairpin structures with unpacked aromatic side chains of Tyr2 and Trp9. Similar results were obtained for chignolin analog [G1Y,G10Y], which folded more tightly to the native β-turn structure than chignolin did. For C-peptide, on the other hand, the α-helix content was larger than the β content on average, suggesting a significant helix-forming propensity. When the imidazole side chain of His12 was protonated (i.e., [His12Hip]), the α content became larger. These observations as well as the representative structures obtained by clustering analysis were in reasonable agreement not only with the structures of C-peptide that were determined in this study by NMR in 30% CD3CD in H2O at 298 K but also with the experimental and theoretical behaviors having been reported for protonated C-peptide. Thus, accuracy of the SAAP force field was improved by applying three-dimensional main-chain parameters, supporting prominent importance of SAAP for peptide conformations.

Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid

NASA Astrophysics Data System (ADS)

Kausteklis, Jonas; Aleksa, Valdemaras; Iramain, Maximiliano A.; Brandán, Silvia Antonia

2018-07-01

The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid phase and its available FT-IR spectrum. For the three most stable conformers found in the potential energy surface and their 1-butyl-3-methylimidazolium [BMIm] cation, the atomic charges, molecular electrostatic potentials, stabilization energies, bond orders and topological properties were computed by using NBO and AIM calculations and the hybrid B3LYP level of theory with the 6-31G* and 6-311++G** basis sets. The force fields, force constants and complete vibrational assignments were also reported for those species by using their internal coordinates and the scaled quantum mechanical force field (SQMFF) approach. The dimeric species of [BMIm][NO3] were also considered because their presence could probably explain the most intense bands observed at 1344 and 1042 cm-1 in both experimental FT-IR and FT-Raman spectra, respectively. The geometrical parameters suggest monodentate cation-anion coordination while the studies by charges, NBO and AIM calculations support bidentate coordinations between those two species. Additionally several quantum chemical descriptors were also calculated in order to interpret various molecular properties such as electronic structure, reactivity of those species and predict their gas phase behaviours.

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

Deformations of a pre-stretched and lubricated finite elastic membrane driven by non-uniform external forcing

NASA Astrophysics Data System (ADS)

Boyko, Evgeniy; Gat, Amir; Bercovici, Moran

2017-11-01

We study viscous-elastic dynamics of a fluid confined between a rigid plate and a finite pre-stretched circular elastic membrane, pinned at its boundaries. The membrane is subjected to forces acting either directly on the membrane or through a pressure distribution in the fluid. Under the assumptions of strong pre-stretching and small deformations of the elastic sheet, and by applying the lubrication approximation for the flow, we derive the Green's function for the resulting linearized 4th order diffusion equation governing the deformation field in cylindrical coordinates. In addition, defining an asymptotic expansion with the ratio of the induced to prescribed tension serving as the small parameter, we reduce the coupled Reynolds and non-linear von-Karman equations to a set of three one-way coupled linear equations. The solutions to these equations provide insight onto the effects of induced tension, and enable simplified prediction of the correction for the deformation field. Funded by the European Research Council (ERC) under the European Union'sHorizon 2020 Research and Innovation Programme, Grant Agreement No. 678734 (MetamorphChip). E.B. is supported by the Adams Fellowship Program.

High accuracy satellite drag model (HASDM)

NASA Astrophysics Data System (ADS)

Storz, M.; Bowman, B.; Branson, J.

The dominant error source in the force models used to predict low perigee satellite trajectories is atmospheric drag. Errors in operational thermospheric density models cause significant errors in predicted satellite positions, since these models do not account for dynamic changes in atmospheric drag for orbit predictions. The Air Force Space Battlelab's High Accuracy Satellite Drag Model (HASDM) estimates and predicts (out three days) a dynamically varying high-resolution density field. HASDM includes the Dynamic Calibration Atmosphere (DCA) algorithm that solves for the phases and amplitudes of the diurnal, semidiurnal and terdiurnal variations of thermospheric density near real-time from the observed drag effects on a set of Low Earth Orbit (LEO) calibration satellites. The density correction is expressed as a function of latitude, local solar time and altitude. In HASDM, a time series prediction filter relates the extreme ultraviolet (EUV) energy index E10.7 and the geomagnetic storm index a p to the DCA density correction parameters. The E10.7 index is generated by the SOLAR2000 model, the first full spectrum model of solar irradiance. The estimated and predicted density fields will be used operationally to significantly improve the accuracy of predicted trajectories for all low perigee satellites.

High accuracy satellite drag model (HASDM)

NASA Astrophysics Data System (ADS)

Storz, Mark F.; Bowman, Bruce R.; Branson, Major James I.; Casali, Stephen J.; Tobiska, W. Kent

The dominant error source in force models used to predict low-perigee satellite trajectories is atmospheric drag. Errors in operational thermospheric density models cause significant errors in predicted satellite positions, since these models do not account for dynamic changes in atmospheric drag for orbit predictions. The Air Force Space Battlelab's High Accuracy Satellite Drag Model (HASDM) estimates and predicts (out three days) a dynamically varying global density field. HASDM includes the Dynamic Calibration Atmosphere (DCA) algorithm that solves for the phases and amplitudes of the diurnal and semidiurnal variations of thermospheric density near real-time from the observed drag effects on a set of Low Earth Orbit (LEO) calibration satellites. The density correction is expressed as a function of latitude, local solar time and altitude. In HASDM, a time series prediction filter relates the extreme ultraviolet (EUV) energy index E10.7 and the geomagnetic storm index ap, to the DCA density correction parameters. The E10.7 index is generated by the SOLAR2000 model, the first full spectrum model of solar irradiance. The estimated and predicted density fields will be used operationally to significantly improve the accuracy of predicted trajectories for all low-perigee satellites.

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

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.

Design of a 2 kA, 30 fs Rf-Photoinjector for Waterbag Compression

NASA Astrophysics Data System (ADS)

van der Geer, S. B.; Luiten, O. J.; de Loos, M. J.

Because uniformly filled ellipsoidal ‘waterbag’ bunches have linear self-fields in all dimensions, they do not suffer from space-charge induced brightness degradation. This in turn allows very efficient longitudinal compression of high-brightness bunches at sub or mildly relativistic energies, a parameter regime inaccessible up to now due to detrimental effects of non-linear space-charge forces. To demonstrate the feasibility of this approach, we investigate ballistic bunching of 1 MeV, 100 pC waterbag electron bunches, created in a half-cell rf-photogun, by means of a two-cell booster-compressor. Detailed GPT simulations of this table-top set-up are presented, including realistic fields, 3D space-charge effects, path-length differences and image charges at the cathode. It is shown that with a single 10MW S-band klystron and fields of 100 MV/m, 2kA peak current is attainable with a pulse duration of only 30 fs at a transverse normalized emittance of 1.5 μm.

Accuracy and precision of loadsol® insole force-sensors for the quantification of ground reaction force-based biomechanical running parameters.

PubMed

Seiberl, Wolfgang; Jensen, Elisabeth; Merker, Josephine; Leitel, Marco; Schwirtz, Ansgar

2018-05-29

Force plates represent the "gold standard" in measuring running kinetics to predict performance or to identify the sources of running-related injuries. As these measurements are generally limited to laboratory analyses, wireless high-quality sensors for measuring in the field are needed. This work analysed the accuracy and precision of a new wireless insole forcesensor for quantifying running-related kinetic parameters. Vertical ground reaction force (GRF) was simultaneously measured with pit-mounted force plates (1 kHz) and loadsol ® sensors (100 Hz) under unshod forefoot and rearfoot running-step conditions. GRF data collections were repeated four times, each separated by 30 min treadmill running, to test influence of extended use. A repeated-measures ANOVA was used to identify differences between measurement devices. Additionally, mean bias and Bland-Altman limits of agreement (LoA) were calculated. We found a significant difference (p < .05) in ground contact time, peak force, and force rate, while there was no difference in parameters impulse, time to peak, and negative force rate. There was no influence of time point of measurement. The mean bias of ground contact time, impulse, peak force, and time to peak ranged between 0.6% and 3.4%, demonstrating high accuracy of loadsol ® devices for these parameters. For these same parameters, the LoA analysis showed that 95% of all measurement differences between insole and force plate measurements were less than 12%, demonstrating high precision of the sensors. However, highly dynamic behaviour of GRF, such as force rate, is not yet sufficiently resolved by the insole devices, which is likely explained by the low sampling rate.

Experimental and numerical study on optimization of the single point incremental forming of AINSI 304L stainless steel sheet

NASA Astrophysics Data System (ADS)

Saidi, B.; Giraud-Moreau, L.; Cherouat, A.; Nasri, R.

2017-09-01

AINSI 304L stainless steel sheets are commonly formed into a variety of shapes for applications in the industrial, architectural, transportation and automobile fields, it’s also used for manufacturing of denture base. In the field of dentistry, there is a need for personalized devises that are custom made for the patient. The single point incremental forming process is highly promising in this area for manufacturing of denture base. The single point incremental forming process (ISF) is an emerging process based on the use of a spherical tool, which is moved along CNC controlled tool path. One of the major advantages of this process is the ability to program several punch trajectories on the same machine in order to obtain different shapes. Several applications of this process exist in the medical field for the manufacturing of personalized titanium prosthesis (cranial plate, knee prosthesis...) due to the need of product customization to each patient. The objective of this paper is to study the incremental forming of AISI 304L stainless steel sheets for future applications in the dentistry field. During the incremental forming process, considerable forces can occur. The control of the forming force is particularly important to ensure the safe use of the CNC milling machine and preserve the tooling and machinery. In this paper, the effect of four different process parameters on the maximum force is studied. The proposed approach consists in using an experimental design based on experimental results. An analysis of variance was conducted with ANOVA to find the input parameters allowing to minimize the maximum forming force. A numerical simulation of the incremental forming process is performed with the optimal input process parameters. Numerical results are compared with the experimental ones.

Multipole-Based Force Fields from ab Initio Interaction Energies and the Need for Jointly Refitting All Intermolecular Parameters.

PubMed

Kramer, Christian; Gedeck, Peter; Meuwly, Markus

2013-03-12

Distributed atomic multipole (MTP) moments promise significant improvements over point charges (PCs) in molecular force fields, as they (a) more realistically reproduce the ab initio electrostatic potential (ESP) and (b) allow to capture anisotropic atomic properties such as lone pairs, conjugated systems, and σ holes. The present work focuses on the question of whether multipolar electrostatics instead of PCs in standard force fields leads to quantitative improvements over point charges in reproducing intermolecular interactions. To this end, the interaction energies of two model systems, benzonitrile (BZN) and formamide (FAM) homodimers, are characterized over a wide range of dimer conformations. It is found that although with MTPs the monomer ab initio ESP can be captured better by about an order of magnitude compared to point charges (PCs), this does not directly translate into better describing ab initio interaction energies compared to PCs. Neither ESP-fitted MTPs nor refitted Lennard-Jones (LJ) parameters alone demonstrate a clear superiority of atomic MTPs. We show that only if both electrostatic and LJ parameters are jointly optimized in standard, nonpolarizable force fields, atomic are MTPs clearly beneficial for reproducing ab initio dimerization energies. After an exhaustive exponent scan, we find that for both BZN and FAM, atomic MTPs and a 9-6 LJ potential can reproduce ab initio interaction energies with ∼30% (RMSD 0.13 vs 0.18 kcal/mol) less error than point charges (PCs) and a 12-6 LJ potential. We also find that the improvement due to using MTPs with a 9-6 LJ potential is considerably more pronounced than with a 12-6 LJ potential (≈ 10%; RMSD 0.19 versus 0.21 kcal/mol).

Development of many-body polarizable force fields for Li-battery components: 1. Ether, alkane, and carbonate-based solvents.

PubMed

Borodin, Oleg; Smith, Grant D

2006-03-30

Classical many-body polarizable force fields were developed for n-alkanes, perflouroalkanes, polyethers, ketones, and linear and cyclic carbonates on the basis of quantum chemistry dimer energies of model compounds and empirical thermodynamic liquid-state properties. The dependence of the electron correlation contribution to the dimer binding energy on basis-set size and level of theory was investigated as a function of molecular separation for a number of alkane, ether, and ketone dimers. Molecular dynamics (MD) simulations of the force fields accurately predicted structural, dynamic, and transport properties of liquids and unentangled polymer melts. On average, gas-phase dimer binding energies predicted with the force field were between those from MP2/aug-cc-pvDz and MP2/aug-cc-pvTz quantum chemistry calculations.

Field-Scale Evaluation of Infiltration Parameters From Soil Texture for Hydrologic Analysis

NASA Astrophysics Data System (ADS)

Springer, Everett P.; Cundy, Terrance W.

1987-02-01

Recent interest in predicting soil hydraulic properties from simple physical properties such as texture has major implications in the parameterization of physically based models of surface runoff. This study was undertaken to (1) compare, on a field scale, soil hydraulic parameters predicted from texture to those derived from field measurements and (2) compare simulated overland flow response using these two parameter sets. The parameters for the Green-Ampt infiltration equation were obtained from field measurements and using texture-based predictors for two agricultural fields, which were mapped as single soil units. Results of the analyses were that (1) the mean and variance of the field-based parameters were not preserved by the texture-based estimates, (2) spatial and cross correlations between parameters were induced by the texture-based estimation procedures, (3) the overland flow simulations using texture-based parameters were significantly different than those from field-based parameters, and (4) simulations using field-measured hydraulic conductivities and texture-based storage parameters were very close to simulations using only field-based parameters.

Laser-driven two-electron quantum dot in plasmas

NASA Astrophysics Data System (ADS)

Bahar, M. K.; Soylu, A.

2018-06-01

We have investigated the energies of two-electron parabolic quantum dots (TEPQdots) embedded in plasmas characterized by more general exponential cosine screened Coulomb (MGECSC) potential under the action of a monochromatic, linearly polarized laser field by solving the corresponding Schrödinger equation numerically via the asymptotic iteration method. The four different cases of the MGECSC potential constituted by various sets of the potential parameters are reckoned in modeling of the interactions in the plasma environments which are Debye and quantum plasmas. The plasma environment is a remarkable experimental argument for the quantum dots and the interactions in plasma environments are different compared to the interactions in an environment without plasma and the screening specifications of the plasmas can be controlled through the plasma parameters. These findings constitute our major motivation in consideration of the plasma environments. An appreciable confinement effect is made up by implementing the laser field on the TEPQdot. The influences of the laser field on the system are included by using the Ehlotzky approximation, and then Kramers-Henneberger transformation is carried out for the corresponding Schrödinger equation. The influences of the ponderomotive force on two-electron quantum dots embedded in plasmas are investigated. The behaviours, the similarities and the functionalities of the laser field, the plasma environment, and the quantum dot confinement are also scrutinized. In addition, the role of the plasma environments in the mentioned analysis is also discussed in detail.

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.

Testing chameleon gravity with the Coma cluster

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

Terukina, Ayumu; Yamamoto, Kazuhiro; Lombriser, Lucas

2014-04-01

We propose a novel method to test the gravitational interactions in the outskirts of galaxy clusters. When gravity is modified, this is typically accompanied by the introduction of an additional scalar degree of freedom, which mediates an attractive fifth force. The presence of an extra gravitational coupling, however, is tightly constrained by local measurements. In chameleon modifications of gravity, local tests can be evaded by employing a screening mechanism that suppresses the fifth force in dense environments. While the chameleon field may be screened in the interior of the cluster, its outer region can still be affected by the extramore » force, introducing a deviation between the hydrostatic and lensing mass of the cluster. Thus, the chameleon modification can be tested by combining the gas and lensing measurements of the cluster. We demonstrate the operability of our method with the Coma cluster, for which both a lensing measurement and gas observations from the X-ray surface brightness, the X-ray temperature, and the Sunyaev-Zel'dovich effect are available. Using the joint observational data set, we perform a Markov chain Monte Carlo analysis of the parameter space describing the different profiles in both the Newtonian and chameleon scenarios. We report competitive constraints on the chameleon field amplitude and its coupling strength to matter. In the case of f(R) gravity, corresponding to a specific choice of the coupling, we find an upper bound on the background field amplitude of |f{sub R0}| < 6 × 10{sup −5}, which is currently the tightest constraint on cosmological scales.« less

Potassium bromide, KBr/ ε: New Force Field

NASA Astrophysics Data System (ADS)

Fuentes-Azcatl, Raúl; Barbosa, Marcia C.

2018-02-01

We propose a new force field for the Potassium Bromide, the KBr/ ε. The crystal density and structure, as well as, the density, the viscosity and the dielectric constant of the solution in water were computed and compared with the experiments and other atomistic models. Next, the transferability of the KBr/ ε and of the NaCl/ ε models is verified by creating the KCl/ ε and the NaBr/ ε models. The strategy was to employ the same parameters obtained for the NaCl/ ε and for the KBr/ ε force fields for the building up of the KCl/ ε and the NaBr/ ε models . The thermodynamic and dynamic properties of these two new models were compared with the experimental

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.

Quantitative modeling of forces in electromagnetic tweezers

NASA Astrophysics Data System (ADS)

Bijamov, Alex; Shubitidze, Fridon; Oliver, Piercen M.; Vezenov, Dmitri V.

2010-11-01

This paper discusses numerical simulations of the magnetic field produced by an electromagnet for generation of forces on superparamagnetic microspheres used in manipulation of single molecules or cells. Single molecule force spectroscopy based on magnetic tweezers can be used in applications that require parallel readout of biopolymer stretching or biomolecular binding. The magnetic tweezers exert forces on the surface-immobilized macromolecule by pulling a magnetic bead attached to the free end of the molecule in the direction of the field gradient. In a typical force spectroscopy experiment, the pulling forces can range between subpiconewton to tens of piconewtons. In order to effectively provide such forces, an understanding of the source of the magnetic field is required as the first step in the design of force spectroscopy systems. In this study, we use a numerical technique, the method of auxiliary sources, to investigate the influence of electromagnet geometry and material parameters of the magnetic core on the magnetic forces pulling the target beads in the area of interest. The close proximity of the area of interest to the magnet body results in deviations from intuitive relations between magnet size and pulling force, as well as in the force decay with distance. We discuss the benefits and drawbacks of various geometric modifications affecting the magnitude and spatial distribution of forces achievable with an electromagnet.

Effects of Second-Order Sum- and Difference-Frequency Wave Forces on the Motion Response of a Tension-Leg Platform Considering the Set-down Motion

NASA Astrophysics Data System (ADS)

Wang, Bin; Tang, Yougang; Li, Yan; Cai, Runbo

2018-04-01

This paper presents a study on the motion response of a tension-leg platform (TLP) under first- and second-order wave forces, including the mean-drift force, difference and sum-frequency forces. The second-order wave force is calculated using the full-field quadratic transfer function (QTF). The coupled effect of the horizontal motions, such as surge, sway and yaw motions, and the set-down motion are taken into consideration by the nonlinear restoring matrix. The time-domain analysis with 50-yr random sea state is performed. A comparison of the results of different case studies is made to assess the influence of second-order wave force on the motions of the platform. The analysis shows that the second-order wave force has a major impact on motions of the TLP. The second-order difference-frequency wave force has an obvious influence on the low-frequency motions of surge and sway, and also will induce a large set-down motion which is an important part of heave motion. Besides, the second-order sum-frequency force will induce a set of high-frequency motions of roll and pitch. However, little influence of second-order wave force is found on the yaw motion.

Developmant of a Reparametrized Semi-Empirical Force Field to Compute the Rovibrational Structure of Large PAHs

NASA Astrophysics Data System (ADS)

Fortenberry, Ryan

The Spitzer Space Telescope observation of spectra most likely attributable to diverse and abundant populations of polycyclic aromatic hydrocarbons (PAHs) in space has led to tremendous interest in these molecules as tracers of the physical conditions in different astrophysical regions. A major challenge in using PAHs as molecular tracers is the complexity of the spectral features in the 3-20 μm region. The large number and vibrational similarity of the putative PAHs responsible for these spectra necessitate determination for the most accurate basis spectra possible for comparison. It is essential that these spectra be established in order for the regions explored with the newest generation of observatories such as SOFIA and JWST to be understood. Current strategies to develop these spectra for individual PAHs involve either matrixisolation IR measurements or quantum chemical calculations of harmonic vibrational frequencies. These strategies have been employed to develop the successful PAH IR spectral database as a repository of basis functions used to fit astronomically observed spectra, but they are limited in important ways. Both techniques provide an adequate description of the molecules in their electronic, vibrational, and rotational ground state, but these conditions do not represent energetically hot regions for PAHs near strong radiation fields of stars and are not direct representations of the gas phase. Some non-negligible matrix effects are known in condensed-phase studies, and the inclusion of anharmonicity in quantum chemical calculations is essential to generate physically-relevant results especially for hot bands. While scaling factors in either case can be useful, they are agnostic to the system studied and are not robustly predictive. One strategy that has emerged to calculate the molecular vibrational structure uses vibrational perturbation theory along with a quartic force field (QFF) to account for higher-order derivatives of the potential energy surface. QFFs can regularly predict the fundamental vibrational frequencies to within 5 cm-1 of experimentally measured values. This level of accuracy represents a reduction in discrepancies by an order of magnitude compared with harmonic frequencies calculated with density functional theory (DFT). The major limitation of the QFF strategy is that the level of electronic-structure theory required to develop a predictive force field is prohibitively time consuming for molecular systems larger than 5 atoms. Recent advances in QFF techniques utilizing informed DFT approaches have pushed the size of the systems studied up to 24 heavy atoms, but relevant PAHs can have up to hundreds of atoms. We have developed alternative electronic-structure methods that maintain the accuracy of the coupled-cluster calculations extrapolated to the complete basis set limit with relativistic and core correlation corrections applied: the CcCR QFF. These alternative methods are based on simplifications of Hartree—Fock theory in which the computationally intensive two-electron integrals are approximated using empirical parameters. These methods reduce computational time to orders of magnitude less than the CcCR calculations. We have derived a set of optimized empirical parameters to minimize the difference molecular ions of astrochemical significance. We have shown that it is possible to derive a set of empirical parameters that will produce RMS energy differences of less than 2 cm- 1 for our test systems. We are proposing to adopt this reparameterization strategy and some of the lessons learned from the informed DFT studies to create a semi-empirical method whose tremendous speed will allow us to study the rovibrational structure of large PAHs with up to 100s of carbon atoms.

Moving force identification based on redundant concatenated dictionary and weighted l1-norm regularization

NASA Astrophysics Data System (ADS)

Pan, Chu-Dong; Yu, Ling; Liu, Huan-Lin; Chen, Ze-Peng; Luo, Wen-Feng

2018-01-01

Moving force identification (MFI) is an important inverse problem in the field of bridge structural health monitoring (SHM). Reasonable signal structures of moving forces are rarely considered in the existing MFI methods. Interaction forces are complex because they contain both slowly-varying harmonic and impact signals due to bridge vibration and bumps on a bridge deck, respectively. Therefore, the interaction forces are usually hard to be expressed completely and sparsely by using a single basis function set. Based on the redundant concatenated dictionary and weighted l1-norm regularization method, a hybrid method is proposed for MFI in this study. The redundant dictionary consists of both trigonometric functions and rectangular functions used for matching the harmonic and impact signal features of unknown moving forces. The weighted l1-norm regularization method is introduced for formulation of MFI equation, so that the signal features of moving forces can be accurately extracted. The fast iterative shrinkage-thresholding algorithm (FISTA) is used for solving the MFI problem. The optimal regularization parameter is appropriately chosen by the Bayesian information criterion (BIC) method. In order to assess the accuracy and the feasibility of the proposed method, a simply-supported beam bridge subjected to a moving force is taken as an example for numerical simulations. Finally, a series of experimental studies on MFI of a steel beam are performed in laboratory. Both numerical and experimental results show that the proposed method can accurately identify the moving forces with a strong robustness, and it has a better performance than the Tikhonov regularization method. Some related issues are discussed as well.

Machining of bone: Analysis of cutting force and surface roughness by turning process.

PubMed

Noordin, M Y; Jiawkok, N; Ndaruhadi, P Y M W; Kurniawan, D

2015-11-01

There are millions of orthopedic surgeries and dental implantation procedures performed every year globally. Most of them involve machining of bones and cartilage. However, theoretical and analytical study on bone machining is lagging behind its practice and implementation. This study views bone machining as a machining process with bovine bone as the workpiece material. Turning process which makes the basis of the actually used drilling process was experimented. The focus is on evaluating the effects of three machining parameters, that is, cutting speed, feed, and depth of cut, to machining responses, that is, cutting forces and surface roughness resulted by the turning process. Response surface methodology was used to quantify the relation between the machining parameters and the machining responses. The turning process was done at various cutting speeds (29-156 m/min), depths of cut (0.03 -0.37 mm), and feeds (0.023-0.11 mm/rev). Empirical models of the resulted cutting force and surface roughness as the functions of cutting speed, depth of cut, and feed were developed. Observation using the developed empirical models found that within the range of machining parameters evaluated, the most influential machining parameter to the cutting force is depth of cut, followed by feed and cutting speed. The lowest cutting force was obtained at the lowest cutting speed, lowest depth of cut, and highest feed setting. For surface roughness, feed is the most significant machining condition, followed by cutting speed, and with depth of cut showed no effect. The finest surface finish was obtained at the lowest cutting speed and feed setting. © IMechE 2015.

Novel nonlinear knowledge-based mean force potentials based on machine learning.

PubMed

Dong, Qiwen; Zhou, Shuigeng

2011-01-01

The prediction of 3D structures of proteins from amino acid sequences is one of the most challenging problems in molecular biology. An essential task for solving this problem with coarse-grained models is to deduce effective interaction potentials. The development and evaluation of new energy functions is critical to accurately modeling the properties of biological macromolecules. Knowledge-based mean force potentials are derived from statistical analysis of proteins of known structures. Current knowledge-based potentials are almost in the form of weighted linear sum of interaction pairs. In this study, a class of novel nonlinear knowledge-based mean force potentials is presented. The potential parameters are obtained by nonlinear classifiers, instead of relative frequencies of interaction pairs against a reference state or linear classifiers. The support vector machine is used to derive the potential parameters on data sets that contain both native structures and decoy structures. Five knowledge-based mean force Boltzmann-based or linear potentials are introduced and their corresponding nonlinear potentials are implemented. They are the DIH potential (single-body residue-level Boltzmann-based potential), the DFIRE-SCM potential (two-body residue-level Boltzmann-based potential), the FS potential (two-body atom-level Boltzmann-based potential), the HR potential (two-body residue-level linear potential), and the T32S3 potential (two-body atom-level linear potential). Experiments are performed on well-established decoy sets, including the LKF data set, the CASP7 data set, and the Decoys “R”Us data set. The evaluation metrics include the energy Z score and the ability of each potential to discriminate native structures from a set of decoy structures. Experimental results show that all nonlinear potentials significantly outperform the corresponding Boltzmann-based or linear potentials, and the proposed discriminative framework is effective in developing knowledge-based mean force potentials. The nonlinear potentials can be widely used for ab initio protein structure prediction, model quality assessment, protein docking, and other challenging problems in computational biology.

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.

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

Makhnovskii, Yurii A.; Berezhkovskii, Alexander M.; Antipov, Anatoly E.

This paper is devoted to particle transport in a tube formed by alternating wide and narrow sections, in the presence of an external biasing force. The focus is on the effective transport coefficients—mobility and diffusivity, as functions of the biasing force and the geometric parameters of the tube. Dependences of the effective mobility and diffusivity on the tube geometric parameters are known in the limiting cases of no bias and strong bias. The approximations used to obtain these results are inapplicable at intermediate values of the biasing force. To bridge the two limits Brownian dynamics simulations were run to determinemore » the transport coefficients at intermediate values of the force. The simulations were performed for a representative set of tube geometries over a wide range of the biasing force. They revealed that there is a range of the narrow section length, where the force dependence of the mobility has a maximum. In contrast, the diffusivity is a monotonically increasing function of the force. A simple formula is proposed, which reduces to the known dependences of the diffusivity on the tube geometric parameters in both limits of zero and strong bias. At intermediate values of the biasing force, the formula catches the diffusivity dependence on the narrow section length, if the radius of these sections is not too small.« less

Simulation of carbohydrates, from molecular docking to dynamics in water.

PubMed

Sapay, Nicolas; Nurisso, Alessandra; Imberty, Anne

2013-01-01

Modeling of carbohydrates is particularly challenging because of the variety of structures resulting for the high number of monosaccharides and possible linkages and also because of their intrinsic flexibility. The development of carbohydrate parameters for molecular modeling is still an active field. Nowadays, main carbohydrates force fields are GLYCAM06, CHARMM36, and GROMOS 45A4. GLYCAM06 includes the largest choice of compounds and is compatible with the AMBER force fields and associated. Furthermore, AMBER includes tools for the implementation of new parameters. When looking at protein-carbohydrate interaction, the choice of the starting structure is of importance. Such complex can be sometimes obtained from the Protein Data Bank-although the stereochemistry of sugars may require some corrections. When no experimental data is available, molecular docking simulation is generally used to the obtain protein-carbohydrate complex coordinates. As molecular docking parameters are not specifically dedicated to carbohydrates, inaccuracies should be expected, especially for the docking of polysaccharides. This issue can be addressed at least partially by combining molecular docking with molecular dynamics simulation in water.

Molecular dynamics simulations for mechanical properties of borophene: parameterization of valence force field model and Stillinger-Weber potential

PubMed Central

Zhou, Yu-Ping; Jiang, Jin-Wu

2017-01-01

While most existing theoretical studies on the borophene are based on first-principles calculations, the present work presents molecular dynamics simulations for the lattice dynamical and mechanical properties in borophene. The obtained mechanical quantities are in good agreement with previous first-principles calculations. The key ingredients for these molecular dynamics simulations are the two efficient empirical potentials developed in the present work for the interaction of borophene with low-energy triangular structure. The first one is the valence force field model, which is developed with the assistance of the phonon dispersion of borophene. The valence force field model is a linear potential, so it is rather efficient for the calculation of linear quantities in borophene. The second one is the Stillinger-Weber potential, whose parameters are derived based on the valence force field model. The Stillinger-Weber potential is applicable in molecular dynamics simulations of nonlinear physical or mechanical quantities in borophene. PMID:28349983

Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field.

PubMed

Stachura, Slawomir S; Malajczuk, Chris J; Mancera, Ricardo L

2018-06-25

Due to its protective properties of biological samples at low temperatures and under desiccation, dimethyl sulfoxide (DMSO) in aqueous solutions has been studied widely by many experimental approaches and molecular dynamics (MD) simulations. In the case of the latter, AMBER is among the most commonly used force fields for simulations of biomolecular systems; however, the parameters for DMSO published by Fox and Kollman in 1998 have only been tested for pure liquid DMSO. We have conducted an MD simulation study of DMSO in a water mixture and computed several structural and dynamical properties such as of the mean density, self-diffusion coefficient, hydrogen bonding and DMSO and water ordering. The AMBER force field of DMSO is seen to reproduce well most of the experimental properties of DMSO in water, with the mixture displaying strong and specific water ordering, as observed in experiments and multiple other MD simulations with other non-polarizable force fields. Graphical abstract Hydration structure within hydrogen-bonding distance around a DMSOmolecule.

Molecular dynamics simulations of AP/HMX composite with a modified force field.

PubMed

Zhu, Wei; Wang, Xijun; Xiao, Jijun; Zhu, Weihua; Sun, Huai; Xiao, Heming

2009-08-15

An all-atom force field for ammonium perchlorate (AP) is developed with the framework of pcff force field. The structural parameters of AP obtained with the modified force field are in good agreement with experimental values. Molecular dynamics (MD) simulations have been performed to investigate AP/HMX (1,3,5,7-tetranitro-1,3,5,7-tetrazocane) composite at different temperatures. The binding energies, thermal expansion coefficient, and the trigger bond lengths of HMX in the AP/HMX composite have been obtained. The binding energies of the system increase slightly with temperature increasing, peak at 245K, and then gradually decrease. The volume thermal expansion coefficient of the AP/HMX composite has been derived from the volume variation with temperature. As the temperature rises, the maximal lengths of the trigger bond N-NO(2) of HMX increase gradually. The simulated results indicate that the maximal length of trigger bond can be used as a criterion for judging the sensitivity of energetic composite.

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

Bonthuis, Douwe Jan, E-mail: douwe.bonthuis@physics.ox.ac.uk; Mamatkulov, Shavkat I.; Netz, Roland R.

We optimize force fields for H{sub 3}O{sup +} and OH{sup −} that reproduce the experimental solvation free energies and the activities of H{sub 3}O{sup +} Cl{sup −} and Na{sup +} OH{sup −} solutions up to concentrations of 1.5 mol/l. The force fields are optimized with respect to the partial charge on the hydrogen atoms and the Lennard-Jones parameters of the oxygen atoms. Remarkably, the partial charge on the hydrogen atom of the optimized H{sub 3}O{sup +} force field is 0.8 ± 0.1|e|—significantly higher than the value typically used for nonpolarizable water models and H{sub 3}O{sup +} force fields. In contrast,more » the optimal partial charge on the hydrogen atom of OH{sup −} turns out to be zero. Standard combination rules can be used for H{sub 3}O{sup +} Cl{sup −} solutions, while for Na{sup +} OH{sup −} solutions, we need to significantly increase the effective anion-cation Lennard-Jones radius. While highlighting the importance of intramolecular electrostatics, our results show that it is possible to generate thermodynamically consistent force fields without using atomic polarizability.« less

Evaluation of DNA Force Fields in Implicit Solvation

PubMed Central

Gaillard, Thomas; Case, David A.

2011-01-01

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

ff14IDPs Force Field Improving the Conformation Sampling of Intrinsically Disordered Proteins

PubMed Central

Song, Dong; Wang, Wei; Ye, Wei; Ji, Dingjue; Luo, Ray; Chen, Hai-Feng

2017-01-01

Intrinsically disordered proteins (IDPs) are proteins which lack of specific tertiary structure and unable to fold spontaneously without the partner binding. These IDPs are found to associate with various diseases, such as diabetes, cancer, and neurodegenerative diseases. However, current widely used force fields, such as ff99SB, ff14SB, OPLS/AA, and Charmm27 are insufficient in sampling the conformational characters of IDPs. In this study, the CMAP method was used to correct the φ/ψ distributions of disorder-promoting amino acids. The simulation results show that the force filed parameters (ff14IDPs) can improve the φ/ψ distributions of the disorder-promoting amino acids, with RMSD less than 0.10% relative to the benchmark data of IDPs. Further test suggests that the calculated secondary chemical shifts under ff14IDPs force field are in quantitative agreement with the data of NMR experiment for five tested systems. In addition, the simulation results show that ff14IDPs can still be used to model structural proteins, such as tested lysozyme and ubiquitin, with better performance in coil regions than the original general Amber force field ff14SB. These findings confirm that the newly developed Amber ff14IDPs force field is a robust model for improving the conformation sampling of IDPs. PMID:27484738

The local stability of the magnetized advection-dominated discs with the radial viscous force

NASA Astrophysics Data System (ADS)

Ghoreyshi, S. M.; Shadmehri, M.

2018-06-01

We study local stability of the advection-dominated optically thick (slim) and optically thin discs with purely toroidal magnetic field and the radial viscous force using a linear perturbation analysis. Our dispersion relation indicates that the presence of magnetic fields and radial viscous force cannot give rise to any new mode of the instability. We find, however, that growth rate of the thermal mode in the slim discs and that of the acoustic modes in the slim and optically thin discs are dramatically affected by the radial viscous force. This force tends to strongly decrease the growth rate of the outward-propagating acoustic mode (O-mode) in the short-wavelength limit, but it causes a slim disc to become thermally more unstable. This means that growth rate of the thermal mode increases in the presence of radial viscous force. This enhancement is more significant when the viscosity parameter is large. The growth rates of the thermal and acoustic modes depend on the magnetic field. Although the instability of O-mode for a stronger magnetic field case has a higher growth rate, the thermal mode of the slim discs can be suppressed when the magnetic field is strong. The inertial-acoustic instability of a magnetized disc may explain the quasi-periodic oscillations (QPOs) from the black holes.

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

NASA Astrophysics Data System (ADS)

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

2004-04-01

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

Strong-field dynamo action in rapidly rotating convection with no inertia.

PubMed

Hughes, David W; Cattaneo, Fausto

2016-06-01

The earth's magnetic field is generated by dynamo action driven by convection in the outer core. For numerical reasons, inertial and viscous forces play an important role in geodynamo models; however, the primary dynamical balance in the earth's core is believed to be between buoyancy, Coriolis, and magnetic forces. The hope has been that by setting the Ekman number to be as small as computationally feasible, an asymptotic regime would be reached in which the correct force balance is achieved. However, recent analyses of geodynamo models suggest that the desired balance has still not yet been attained. Here we adopt a complementary approach consisting of a model of rapidly rotating convection in which inertial forces are neglected from the outset. Within this framework we are able to construct a branch of solutions in which the dynamo generates a strong magnetic field that satisfies the expected force balance. The resulting strongly magnetized convection is dramatically different from the corresponding solutions in which the field is weak.

Experimental and Numerical Studies of Mechanically- and Convectively-Driven Turbulence in Planetary Interiors

NASA Astrophysics Data System (ADS)

Grannan, Alexander Michael

2017-08-01

The energy for driving turbulent flows in planetary fluid layers comes from a combination of thermocompositional sources and the motion of the boundary in contact with the fluid through mechanisms like precessional, tidal, and librational forcing. Characterizing the resulting turbulent fluid motions are necessary for understanding many aspects of the planet's dynamics and evolution including the generation of magnetic fields in the electrically conducting fluid layers and dissipation in the oceans. Although such flows are strongly inertial they are also strongly influenced by the Coriolis force whose source is in the rotation of the body and tends to constrain the inertial effects and provide support for fluid instabilities that might in-turn generate turbulence. Furthermore, the magnetic fields generated by the electrically conducting fluids act back on the fluid through the Lorentz force that also tends to constrain the flow. The goal of this dissertation is to investigate the characteristics of turbulent flows under the influence of mechanical, convective, rotational and magnetic forcing. In order to investigate the response of the fluid to mechanical forcing, I have modified a unique set of laboratory experiments that allows me to quantify the generation of turbulence driven by the periodic oscillations of the fluid containing boundary through tides and libration. These laboratory experiments replicate the fundamental ingredients found in planetary environments and are necessary for the excitation of instabilities that drive the turbulent fluid motions. For librational forcing, a rigid ellipsoidal container and ellipsoidal shell of isothermal unstratified fluid is made to rotate with a superimposed oscillation while, for tidal forcing, an elastic ellipsoidal container of isothermal unstratified fluid is made to rotate while an independently rotating perturbance also flexes the elastic container. By varying the strength and frequencies of these oscillations the characteristics of the resulting turbulence are investigated using meridional views to identify the dominate modes and spatial location of the turbulence. For the first time, measurements of the velocity in the equatorial plane are coupled with high resolution numerical simulations of the full flow field in identical geometry to characterize the instability mechanism, energy deposited into the fluid layer, and long-term evolution of the flow. The velocities determined through laboratory and numerical simulations when extrapolated to planets allow me to argue that the dynamics of mechanical forcing in low viscosity fluids may an important role as new and potentially large source of dissipation in planetary interiors. To study convective forcing, I have modified and performed a set of rotating and non-rotating hydrodynamic convection experiments using water as well as rotating and non-rotating magnetohydrodynamic convection in gallium. These studies are performed in a cylindrical geometry representing a model of high latitude planetary core style convection wherein the axis of rotation and gravity are aligned. For the studies using water, the steady columns that are characteristic of rotating convection and present in the dynamo models are likely to destabilize at the more extreme planetary parameters giving way to transitions to more complex styles of rotating turbulent flow. In the studies of liquid metal where the viscosity is lower, the onset of rotating convection occurs through oscillatory columnar convection well below the onset of steady columns. Such oscillatory modes are not represented at the parameters used by current dynamo models. Furthermore a suite of laboratory experiments shows that the imposition of rotational forces and magnetic forces both separately and together generate zeroeth order flow transitions that change the fundamental convective modes and heat transfer. Such regimes are more easily accessible to laboratory experiments then to numerical simulations but demonstrate the need for a new generation of dynamo simulations capable of including the fundamental properties of liquid metals as are relevant for understanding the dynamics of planetary interiors.

A novel field generator for magnetic stimulation in cell culture experiments.

PubMed

Vogt, G; Schrefl, A; Mitteregger, R; Falkenhagen, D

1997-06-01

A novel field generator specially designed to examine the influence of low frequency magnetic fields on specific cell material was constructed and characterized. The exposure unit described in this paper consists of a controller unit and three sets of coils. The field generator permits a precious definition of the revelant signal parameters and allows the superposition of alternating current (AC) and direct current (DC) magnetic fields. Critical system parameters were monitored continuously. The three sets of coils, each arranged in the Helmholtz Configuration were characterized. After data processing and visualization the results showed a constant and homogeneous field within the experimental area. The special coil design also allows their use in an incubator.

Tune-stabilized, non-scaling, fixed-field, alternating gradient accelerator

DOEpatents

Johnstone, Carol J [Warrenville, IL

2011-02-01

A FFAG is a particle accelerator having turning magnets with a linear field gradient for confinement and a large edge angle to compensate for acceleration. FODO cells contain focus magnets and defocus magnets that are specified by a number of parameters. A set of seven equations, called the FFAG equations relate the parameters to one another. A set of constraints, call the FFAG constraints, constrain the FFAG equations. Selecting a few parameters, such as injection momentum, extraction momentum, and drift distance reduces the number of unknown parameters to seven. Seven equations with seven unknowns can be solved to yield the values for all the parameters and to thereby fully specify a FFAG.

Application of the maximum entropy principle to determine ensembles of intrinsically disordered proteins from residual dipolar couplings.

PubMed

Sanchez-Martinez, M; Crehuet, R

2014-12-21

We present a method based on the maximum entropy principle that can re-weight an ensemble of protein structures based on data from residual dipolar couplings (RDCs). The RDCs of intrinsically disordered proteins (IDPs) provide information on the secondary structure elements present in an ensemble; however even two sets of RDCs are not enough to fully determine the distribution of conformations, and the force field used to generate the structures has a pervasive influence on the refined ensemble. Two physics-based coarse-grained force fields, Profasi and Campari, are able to predict the secondary structure elements present in an IDP, but even after including the RDC data, the re-weighted ensembles differ between both force fields. Thus the spread of IDP ensembles highlights the need for better force fields. We distribute our algorithm in an open-source Python code.

Quantification of Hand Motor Symptoms in Parkinson's Disease: A Proof-of-Principle Study Using Inertial and Force Sensors.

PubMed

van den Noort, Josien C; Verhagen, Rens; van Dijk, Kees J; Veltink, Peter H; Vos, Michelle C P M; de Bie, Rob M A; Bour, Lo J; Heida, Ciska T

2017-10-01

This proof-of-principle study describes the methodology and explores and demonstrates the applicability of a system, existing of miniature inertial sensors on the hand and a separate force sensor, to objectively quantify hand motor symptoms in patients with Parkinson's disease (PD) in a clinical setting (off- and on-medication condition). Four PD patients were measured in off- and on- dopaminergic medication condition. Finger tapping, rapid hand opening/closing, hand pro/supination, tremor during rest, mental task and kinetic task, and wrist rigidity movements were measured with the system (called the PowerGlove). To demonstrate applicability, various outcome parameters of measured hand motor symptoms of the patients in off- vs. on-medication condition are presented. The methodology described and results presented show applicability of the PowerGlove in a clinical research setting, to objectively quantify hand bradykinesia, tremor and rigidity in PD patients, using a single system. The PowerGlove measured a difference in off- vs. on-medication condition in all tasks in the presented patients with most of its outcome parameters. Further study into the validity and reliability of the outcome parameters is required in a larger cohort of patients, to arrive at an optimal set of parameters that can assist in clinical evaluation and decision-making.

Study on the separation effect of high-speed ultrasonic vibration cutting.

PubMed

Zhang, Xiangyu; Sui, He; Zhang, Deyuan; Jiang, Xinggang

2018-07-01

High-speed ultrasonic vibration cutting (HUVC) has been proven to be significantly effective when turning Ti-6Al-4V alloy in recent researches. Despite of breaking through the cutting speed restriction of the ultrasonic vibration cutting (UVC) method, HUVC can also achieve the reduction of cutting force and the improvements in surface quality and cutting efficiency in the high-speed machining field. These benefits all result from the separation effect that occurs during the HUVC process. Despite the fact that the influences of vibration and cutting parameters have been discussed in previous researches, the separation analysis of HUVC should be conducted in detail in real cutting situations, and the tool geometry parameters should also be considered. In this paper, three situations are investigated in details: (1) cutting without negative transient clearance angle and without tool wear, (2) cutting with negative transient clearance angle and without tool wear, and (3) cutting with tool wear. And then, complete separation state, partial separation state and continuous cutting state are deduced according to real cutting processes. All the analysis about the above situations demonstrate that the tool-workpiece separation will take place only if appropriate cutting parameters, vibration parameters, and tool geometry parameters are set up. The best separation effect was obtained with a low feedrate and a phase shift approaching 180 degrees. Moreover, flank face interference resulted from the negative transient clearance angle and tool wear contributes to an improved separation effect that makes the workpiece and tool separate even at zero phase shift. Finally, axial and radial transient cutting force are firstly obtained to verify the separation effect of HUVC, and the cutting chips are collected to weigh the influence of flank face interference. Copyright © 2018 Elsevier B.V. All rights reserved.

Reliability of spatiotemporal and kinetic gait parameters determined by a new instrumented treadmill system.

PubMed

Reed, Lloyd F; Urry, Stephen R; Wearing, Scott C

2013-08-21

Despite the emerging use of treadmills integrated with pressure platforms as outcome tools in both clinical and research settings, published evidence regarding the measurement properties of these new systems is limited. This study evaluated the within- and between-day repeatability of spatial, temporal and vertical ground reaction force parameters measured by a treadmill system instrumented with a capacitance-based pressure platform. Thirty three healthy adults (mean age, 21.5 ± 2.8 years; height, 168.4 ± 9.9 cm; and mass, 67.8 ± 18.6 kg), walked barefoot on a treadmill system (FDM-THM-S, Zebris Medical GmbH) on three separate occasions. For each testing session, participants set their preferred pace but were blinded to treadmill speed. Spatial (foot rotation, step width, stride and step length), temporal (stride and step times, duration of stance, swing and single and double support) and peak vertical ground reaction force variables were collected over a 30-second capture period, equating to an average of 52 ± 5 steps of steady-state walking. Testing was repeated one week following the initial trial and again, for a third time, 20 minutes later. Repeated measures ANOVAs within a generalized linear modelling framework were used to assess between-session differences in gait parameters. Agreement between gait parameters measured within the same day (session 2 and 3) and between days (session 1 and 2; 1 and 3) were evaluated using the 95% repeatability coefficient. There were statistically significant differences in the majority (14/16) of temporal, spatial and kinetic gait parameters over the three test sessions (P < .01). The minimum change that could be detected with 95% confidence ranged between 3% and 17% for temporal parameters, 14% and 33% for spatial parameters, and 4% and 20% for kinetic parameters between days. Within-day repeatability was similar to that observed between days. Temporal and kinetic gait parameters were typically more consistent than spatial parameters. The 95% repeatability coefficient for vertical force peaks ranged between ± 53 and ± 63 N. The limits of agreement in spatial parameters and ground reaction forces for the treadmill system encompass previously reported changes with neuromuscular pathology and footwear interventions. These findings provide clinicians and researchers with an indication of the repeatability and sensitivity of the Zebris treadmill system to detect changes in common spatiotemporal gait parameters and vertical ground reaction forces.

Decoding gripping force based on local field potentials recorded from subthalamic nucleus in humans

PubMed Central

Tan, Huiling; Pogosyan, Alek; Ashkan, Keyoumars; Green, Alexander L; Aziz, Tipu; Foltynie, Thomas; Limousin, Patricia; Zrinzo, Ludvic; Hariz, Marwan; Brown, Peter

2016-01-01

The basal ganglia are known to be involved in the planning, execution and control of gripping force and movement vigour. Here we aim to define the nature of the basal ganglia control signal for force and to decode gripping force based on local field potential (LFP) activities recorded from the subthalamic nucleus (STN) in patients with deep brain stimulation (DBS) electrodes. We found that STN LFP activities in the gamma (55–90 Hz) and beta (13–30m Hz) bands were most informative about gripping force, and that a first order dynamic linear model with these STN LFP features as inputs can be used to decode the temporal profile of gripping force. Our results enhance the understanding of how the basal ganglia control gripping force, and also suggest that deep brain LFPs could potentially be used to decode movement parameters related to force and movement vigour for the development of advanced human-machine interfaces. DOI: http://dx.doi.org/10.7554/eLife.19089.001 PMID:27855780

Molecular dynamical simulations of melting Al nanoparticles using a reaxff reactive force field

NASA Astrophysics Data System (ADS)

Liu, Junpeng; Wang, Mengjun; Liu, Pingan

2018-06-01

Molecular dynamics simulations were performed to study thermal properties and melting points of Al nanoparticles by using a reactive force field under canonical (NVT) ensembles. Al nanoparticles (particle size 2–4 nm) were considered in simulations. A combination of structural and thermodynamic parameters such as the Lindemann index, heat capacities, potential energy and radial-distribution functions was employed to decide melting points. We used annealing technique to obtain the initial Al nanoparticle model. Comparison was made between ReaxFF results and other simulation results. We found that ReaxFF force field is reasonable to describe Al cluster melting behavior. The linear relationship between particle size and melting points was found. After validating the ReaxFF force field, more attention was paid on thermal properties of Al nanoparticles with different defect concentrations. 4 nm Al nanoparticles with different defect concentrations (5%–20%) were considered in this paper. Our results revealed that: the melting points are irrelevant with defect concentration at a certain particle size. The extra storage energy of Al nanoparticles is proportional to nanoparticles’ defect concentration, when defect concentration is 5%–15%. While the particle with 20% defect concentration is similar to the cluster with 10% defect concentration. After melting, the extra energy of all nanoparticles decreases sharply, and the extra storage energy is nearly zero at 600 K. The centro-symmetry parameter analysis shows structure evolution of different models during melting processes.

Radiation drag in the field of a non-spherical source

NASA Astrophysics Data System (ADS)

Bini, D.; Geralico, A.; Passamonti, A.

2015-01-01

The motion of a test particle in the gravitational field of a non-spherical source endowed with both mass and mass quadrupole moment is investigated when a test radiation field is also present. The background is described by the Erez-Rosen solution, which is a static space-time belonging to the Weyl class of solutions to the vacuum Einstein's field equations, and reduces to the familiar Schwarzschild solution when the quadrupole parameter vanishes. The radiation flux has a fixed but arbitrary (non-zero) angular momentum. The interaction with the radiation field is assumed to be Thomson-like, i.e. the particles absorb and re-emit radiation, thus suffering for a friction-like drag force. Such an additional force is responsible for the Poynting-Robertson effect, which is well established in the framework of Newtonian gravity and has been recently extended to the general theory of relativity. The balance between gravitational attraction, centrifugal force and radiation drag leads to the occurrence of equilibrium circular orbits which are attractors for the surrounding matter for every fixed value of the interaction strength. The presence of the quadrupolar structure of the source introduces a further degree of freedom: there exists a whole family of equilibrium orbits parametrized by the quadrupole parameter, generalizing previous works. This scenario is expected to play a role in the context of accretion matter around compact objects.

Comparison of the ocean surface vector winds over the Nordic Seas and their application for ocean modeling

NASA Astrophysics Data System (ADS)

Dukhovskoy, Dmitry; Bourassa, Mark

2017-04-01

Ocean processes in the Nordic Seas and northern North Atlantic are strongly controlled by air-sea heat and momentum fluxes. The predominantly cyclonic, large-scale atmospheric circulation brings the deep ocean layer up to the surface preconditioning the convective sites in the Nordic Seas for deep convection. In winter, intensive cooling and possibly salt flux from newly formed sea ice erodes the near-surface stratification and the mixed layer merges with the deeper domed layer, exposing the very weakly stratified deep water mass to direct interaction with the atmosphere. Surface wind is one of the atmospheric parameters required for estimating momentum and turbulent heat fluxes to the sea ice and ocean surface. In the ocean models forced by atmospheric analysis, errors in surface wind fields result in errors in air-sea heat and momentum fluxes, water mass formation, ocean circulation, as well as volume and heat transport in the straits. The goal of the study is to assess discrepancies across the wind vector fields from reanalysis data sets and scatterometer-derived gridded products over the Nordic Seas and northern North Atlantic and to demonstrate possible implications of these differences for ocean modeling. The analyzed data sets include the reanalysis data from the National Center for Environmental Prediction Reanalysis 2 (NCEPR2), Climate Forecast System Reanalysis (CFSR), Arctic System Reanalysis (ASR) and satellite wind products Cross-Calibrated Multi-Platform (CCMP) wind product version 1.1 and recently released version 2.0, and Remote Sensing Systems QuikSCAT data. Large-scale and mesoscale characteristics of winds are compared at interannual, seasonal, and synoptic timescales. Numerical sensitivity experiments are conducted with a coupled ice-ocean model forced by different wind fields. The sensitivity experiments demonstrate differences in the net surface heat fluxes during storm events. Next, it is hypothesized that discrepancies in the wind vorticity fields should manifest different behaviors of the isopycnals in the Nordic Seas. Time evolution of isopycnal depths in the sensitivity experiments forced by different wind fields is discussed. Results of these sensitivity experiments demonstrate a relationship between the isopycnal surfaces and the wind stress curl. The numerical experiments are also analyzed to investigate the relationship between the East Greenland Current and the wind stress curl over the Nordic Seas. The transport of the current at this location has substantial contribution from wind-driven large-scale circulation. This wind-driven part of the East Greenland Current is a western-intensified return flow of a wind-driven cyclonic gyre in the central Nordic Seas. The numerical experiments with different wind fields reveal notable sensitivity of the East Greenland Current to differences in the wind forcing.

An integrated platform for simultaneous multi-well field potential recording and Fura-2-based calcium transient ratiometry in human induced pluripotent stem cell (hiPSC)-derived cardiomyocytes.

PubMed

Rast, Georg; Weber, Jürgen; Disch, Christoph; Schuck, Elmar; Ittrich, Carina; Guth, Brian D

2015-01-01

Human induced pluripotent stem cell-derived cardiomyocytes are available from various sources and they are being evaluated for safety testing. Several platforms are available offering different assay principles and read-out parameters: patch-clamp and field potential recording, imaging or photometry, impedance measurement, and recording of contractile force. Routine use will establish which assay principle and which parameters best serve the intended purpose. We introduce a combination of field potential recording and calcium ratiometry from spontaneously beating cardiomyocytes as a novel assay providing a complementary read-out parameter set. Field potential recording is performed using a commercial multi-well multi-electrode array platform. Calcium ratiometry is performed using a fiber optic illumination and silicon avalanche photodetectors. Data condensation and statistical analysis are designed to enable statistical inference of differences and equivalence with regard to a solvent control. Simultaneous recording of field potentials and calcium transients from spontaneously beating monolayers was done in a nine-well format. Calcium channel blockers (e.g. nifedipine) and a blocker of calcium store release (ryanodine) can be recognized and discriminated based on the calcium transient signal. An agonist of L-type calcium channels, FPL 64176, increased and prolonged the calcium transient, whereas BAY K 8644, another L-type calcium channel agonist, had no effect. Both FPL 64176 and various calcium channel antagonists have chronotropic effects, which can be discriminated from typical "chronotropic" compounds, like (±)isoprenaline (positive) and arecaidine propargyl ester (negative), based on their effects on the calcium transient. Despite technical limitations in temporal resolution and exact matching of composite calcium transient with the field potential of a subset of cells, the combined recording platform enables a refined interpretation of the field potential recording and a more reliable identification of drug effects on calcium handling. Copyright © 2015 Elsevier Inc. All rights reserved.

Figure of merit and different combinations of observational data sets

NASA Astrophysics Data System (ADS)

Su, Qiping; Tuo, Zhong-Liang; Cai, Rong-Gen

2011-11-01

To constrain cosmological parameters, one often makes a joint analysis with different combinations of observational data sets. In this paper we take the figure of merit (FoM) for Dark Energy Task Force fiducial model (Chevallier-Polarski-Linder model) to estimate goodness of different combinations of data sets, which include 11 widely used observational data sets (type Ia supernovae, observational hubble parameter, baryon acoustic oscillation, cosmic microwave background, x-ray cluster baryon mass fraction, and gamma-ray bursts). We analyze different combinations and make a comparison for two types of combinations based on two types of basic combinations, which are often adopted in the literature. We find two sets of combinations, which have a strong ability to constrain the dark energy parameters: one has the largest FoM, and the other contains less observational data with a relatively large FoM and a simple fitting procedure.

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.

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

3-D ballistic transport of ellipsoidal volcanic projectiles considering horizontal wind field and variable shape-dependent drag coefficients

NASA Astrophysics Data System (ADS)

Bertin, Daniel

2017-02-01

An innovative 3-D numerical model for the dynamics of volcanic ballistic projectiles is presented here. The model focuses on ellipsoidal particles and improves previous approaches by considering horizontal wind field, virtual mass forces, and drag forces subjected to variable shape-dependent drag coefficients. Modeling suggests that the projectile's launch velocity and ejection angle are first-order parameters influencing ballistic trajectories. The projectile's density and minor radius are second-order factors, whereas both intermediate and major radii of the projectile are of third order. Comparing output parameters, assuming different input data, highlights the importance of considering a horizontal wind field and variable shape-dependent drag coefficients in ballistic modeling, which suggests that they should be included in every ballistic model. On the other hand, virtual mass forces should be discarded since they almost do not contribute to ballistic trajectories. Simulation results were used to constrain some crucial input parameters (launch velocity, ejection angle, wind speed, and wind azimuth) of the block that formed the biggest and most distal ballistic impact crater during the 1984-1993 eruptive cycle of Lascar volcano, Northern Chile. Subsequently, up to 106 simulations were performed, whereas nine ejection parameters were defined by a Latin-hypercube sampling approach. Simulation results were summarized as a quantitative probabilistic hazard map for ballistic projectiles. Transects were also done in order to depict aerial hazard zones based on the same probabilistic procedure. Both maps combined can be used as a hazard prevention tool for ground and aerial transits nearby unresting volcanoes.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm(-1) studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations.

PubMed

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Pietropolli Charmet, Andrea; Gambi, Alberto

2012-06-07

Difluoromethane (CH(2)F(2), HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH(2)F(2), providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm(-1). Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm(-1) while intensities are predicted within few km mol(-1) from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν(1)>, |2ν(8)>, |2ν(2)> three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm(-1) region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH(2)F(2) as a prototype molecule to test ab initio calculations and theoretical models.

Anharmonic force field and vibrational dynamics of CH2F2 up to 5000 cm-1 studied by Fourier transform infrared spectroscopy and state-of-the-art ab initio calculations

NASA Astrophysics Data System (ADS)

Tasinato, Nicola; Regini, Giorgia; Stoppa, Paolo; Charmet, Andrea Pietropolli; Gambi, Alberto

2012-06-01

Difluoromethane (CH2F2, HFC-32) is a molecule used in refrigerant mixtures as a replacement of the more environmentally hazardous, ozone depleting, chlorofluorocarbons. On the other hand, presenting strong vibration-rotation bands in the 9 μm atmospheric window, it is a greenhouse gas which contributes to global warming. In the present work, the vibrational and ro-vibrational properties of CH2F2, providing basic data for its atmospheric modeling, are studied in detail by coupling medium resolution Fourier transform infrared spectroscopy to high-level electronic structure ab initio calculations. Experimentally a full quantum assignment and accurate integrated absorption cross sections are obtained up to 5000 cm-1. Ab initio calculations are carried out by using CCSD(T) theory and large basis sets of either the correlation consistent or atomic natural orbital hierarchies. By using vibrational perturbation theory to second order a complete set of vibrational and ro-vibrational parameters is derived from the ab initio quartic anharmonic force fields, which well compares with the spectroscopic constants retrieved experimentally. An excellent agreement between theory and experiment is achieved for vibrational energy levels and integrated absorption cross sections: transition frequencies up to four quanta of vibrational excitation are reproduced with a root mean square deviation (RMSD) of 7 cm-1 while intensities are predicted within few km mol-1 from the experiment. Basis set performances and core correlation effects are discussed throughout the paper. Particular attention is focused in the understanding of the anharmonic couplings which rule the vibrational dynamics of the |ν1⟩, |2ν8⟩, |2ν2⟩ three levels interacting system. The reliability of the potential energy and dipole moment surfaces in reproducing the vibrational eigenvalues and intensities as well as in modeling the vibrational and ro-vibrational mixings over the whole 400-5000 cm-1 region is also demonstrated by spectacular spectral simulations carried out by using the ro-vibrational Hamiltonian constants, and the relevant coupling terms, obtained from the perturbation treatment of the ab initio anharmonic force field. The present results suggest CH2F2 as a prototype molecule to test ab initio calculations and theoretical models.

An Instructional Manual for the US Air Force New Harvest Eagle Field Feeding System

DTIC Science & Technology

1982-07-01

Continue, on revorao aide if necesaary and Identity by block number) FIELD FEEDING SYSTEIV AIR FORCE PORTABLE EQUIPMENT HEATERS (WATER) FOOD ...The-Job Training Program for Food Service Workers is included as is a set of general guidelines for food service managers. This manual describes the...of Westboro, MA. Mr. Ernest Saab and associates of the Aero-Mechanical Engineering Laboratory (NLABS). Mr. John Perry and associates of the Food

Movement of particles using sequentially activated dielectrophoretic particle trapping

DOEpatents

Miles, Robin R.

2004-02-03

Manipulation of DNA and cells/spores using dielectrophoretic (DEP) forces to perform sample preparation protocols for polymerized chain reaction (PCR) based assays for various applications. This is accomplished by movement of particles using sequentially activated dielectrophoretic particle trapping. DEP forces induce a dipole in particles, and these particles can be trapped in non-uniform fields. The particles can be trapped in the high field strength region of one set of electrodes. By switching off this field and switching on an adjacent electrodes, particles can be moved down a channel with little or no flow.

Expression of Superparamagnetic Particles on FORC Diagrams

NASA Astrophysics Data System (ADS)

Hirt, A. M.; Kumari, M.; Crippa, F.; Petri-Fink, A.

2015-12-01

Identification of superparamagnetic (SP) particles in natural materials provides information on processes that lead to the new formation or dissolution of iron oxides. SP particles express themselves on first-order reversal curve (FORC) diagrams as a distribution centered near the origin of the diagram. Pike et al. (2001, GJI, 145, 721) demonstrated that thermal relaxation produces an upward shift in the FORC distribution, and attributed this to a pause encountered at each reversal field. In this study we examine the relationship between this upward shift and particles size on two sets of synthetic iron oxide nanoparticles. One set of coated magnetite particles have well-constrained particles size with 9, 16 and 20 nm as their diameter. A second set from the FeraSpin™ Series, consisting of FeraSpinXS, M and XL, were evaluated. Rock magnetic experiments indicate that the first set of samples is exclusively magnetite, whereas the FeraSpin samples contain predominantly magnetite with some degree of oxidation. Samples from both sets show that the upward shift of the FORC distribution at the origin increases with decreasing particle size. The amount of shift in the FeraSpin series is less when compared to the samples from the first set. This is attributed to the effect of interaction that counteracts the effect of thermal relaxation behavior of the SP particles. The FeraSpin series also shows a broader FORC distribution on the vertical axis that appears to be related to non-saturation of the hysteresis curve at maximum applied field. This non-saturation behavior can be due to spins of very fine particles or oxidation to hematite. AC susceptibility at low temperature indicates that particle interaction may affect the effective magnetic particle size. Our results suggest that the FORC distribution in pure SP particle systems provides information on the particle size distribution or oxidation, which can be further evaluated with low temperature techniques.

Black holes in an expanding universe.

PubMed

Gibbons, Gary W; Maeda, Kei-ichi

2010-04-02

An exact solution representing black holes in an expanding universe is found. The black holes are maximally charged and the universe is expanding with arbitrary equation of state (P = w rho with -1 < or = for all w < or = 1). It is an exact solution of the Einstein-scalar-Maxwell system, in which we have two Maxwell-type U(1) fields coupled to the scalar field. The potential of the scalar field is an exponential. We find a regular horizon, which depends on one parameter [the ratio of the energy density of U(1) fields to that of the scalar field]. The horizon is static because of the balance on the horizon between gravitational attractive force and U(1) repulsive force acting on the scalar field. We also calculate the black hole temperature.

Motor-motor interactions in ensembles of muscle myosin: using theory to connect single molecule to ensemble measurements

NASA Astrophysics Data System (ADS)

Walcott, Sam

2013-03-01

Interactions between the proteins actin and myosin drive muscle contraction. Properties of a single myosin interacting with an actin filament are largely known, but a trillion myosins work together in muscle. We are interested in how single-molecule properties relate to ensemble function. Myosin's reaction rates depend on force, so ensemble models keep track of both molecular state and force on each molecule. These models make subtle predictions, e.g. that myosin, when part of an ensemble, moves actin faster than when isolated. This acceleration arises because forces between molecules speed reaction kinetics. Experiments support this prediction and allow parameter estimates. A model based on this analysis describes experiments from single molecule to ensemble. In vivo, actin is regulated by proteins that, when present, cause the binding of one myosin to speed the binding of its neighbors; binding becomes cooperative. Although such interactions preclude the mean field approximation, a set of linear ODEs describes these ensembles under simplified experimental conditions. In these experiments cooperativity is strong, with the binding of one molecule affecting ten neighbors on either side. We progress toward a description of myosin ensembles under physiological conditions.

Comparison of gimbal approaches to decrease drag force and radar cross sectional area in missile application

NASA Astrophysics Data System (ADS)

Sakarya, Doǧan Uǧur

2017-05-01

Drag force effect is an important aspect of range performance in missile applications especially for long flight time. However, old fashioned gimbal approaches force to increase missile diameter. This increase has negative aspect of rising in both drag force and radar cross sectional area. A new gimbal approach was proposed recently. It uses a beam steering optical arrangement. Therefore, it needs less volume envelope for same field of regard and same optomechanical assembly than the old fashioned gimbal approaches. In addition to longer range performance achieved with same fuel in the new gimbal approach, this method provides smaller cross sectional area which can be more invisible in enemies' radar. In this paper, the two gimbal approaches - the old fashioned one and the new one- are compared in order to decrease drag force and radar cross sectional area in missile application. In this study; missile parameters are assumed to generate gimbal and optical design parameters. Optical design is performed according to these missile criteria. Two gimbal configurations are designed with respect to modeled missile parameters. Also analyzes are performed to show decreased drag force and radar cross sectional area in the new approach for comparison.

Ponderomotive Forces in Cosmos

NASA Astrophysics Data System (ADS)

Lundin, R.; Guglielmi, A.

2006-12-01

This review is devoted to ponderomotive forces and their importance for the acceleration of charged particles by electromagnetic waves in space plasmas. Ponderomotive forces constitute time-averaged nonlinear forces acting on a media in the presence of oscillating electromagnetic fields. Ponderomotive forces represent a useful analytical tool to describe plasma acceleration. Oscillating electromagnetic fields are also related with dissipative processes, such as heating of particles. Dissipative processes are, however, left outside these discussions. The focus will be entirely on the (conservative) ponderomotive forces acting in space plasmas. The review consists of seven sections. In Section 1, we explain the rational for using the auxiliary ponderomotive forces instead of the fundamental Lorentz force for the study of particle motions in oscillating fields. In Section 2, we present the Abraham, Miller, Lundin-Hultqvist and Barlow ponderomotive forces, and the Bolotovsky-Serov ponderomotive drift. The hydrodynamic, quasi-hydrodynamic, and ‘`test-particle’' approaches are used for the study of ponderomotive wave-particle interaction. The problems of self-consistency and regularization are discussed in Section 3. The model of static balance of forces (Section 4) exemplifies the interplay between thermal, gravitational and ponderomotive forces, but it also introduces a set of useful definitions, dimensionless parameters, etc. We analyze the Alfvén and ion cyclotron waves in static limit with emphasis on the specific distinction between traveling and standing waves. Particular attention has been given to the impact of traveling Alfvén waves on the steady state anabatic wind that blows over the polar regions (Section~5). We demonstrate the existence of a wave-induced cold anabatic wind. We also show that, at a critical point, the ponderomotive acceleration of the wind is a factor of 3 greater than the thermal acceleration. Section 6 demonstrates various manifestations of ponderomotive forces in the Earth's magnetosphere, for instance the ionospheric plasma acceleration and outflow. The polar wind and the auroral density cavities are considered in relation to results from the Freja and Viking satellites. The high-altitude energization and escape of ions is discussed. The ponderomotive anharmonicity of standing Alfvén waves is analyzed from ground based ULF wave measurements. The complexity of the many challenging problems related with plasma processes near the magnetospheric boundaries is discussed in the light of recent Cluster observations. At the end of Section 6, we consider the application of ponderomotive forces to the diversity of phenomena on the Sun, in the interstellar environment, on newborn stars, pulsars and active galaxies. We emphasize the role of forcing of magnetized plasmas in general and ponderomotive forcing in particular, presenting some simple conceivable scenarios for massive outflow and jets from astrophysical objects.

Nuclear Mass Predictions within the Skyrme HFB Theory

NASA Astrophysics Data System (ADS)

Samyn, M.; Goriely, S.; Pearson, J. M.

2005-05-01

To increase the reliability of predictions of highly neutron-rich nuclear masses we systematically analyze the sensitivity of Hartree-Fock-Bogoliubov (HFB) mass formulae to various physical inputs, such as a density dependence of the pairing interaction, a low effective mass, the particle-number projection, the symmetry energy, … We typically use a 10-parameter Skyrme force and a 4-parameter δ-function pairing force. The 14 degrees of freedom are adjusted to the masses of all measured nuclei with N,Z ⩾ 8 given in the 2001 and 2003 Audi et al. compilations. The masses of light and proton-rich nuclei are corrected by a 4-parameter phenomenological Wigner term. With more than ten such parameter sets complete mass tables are constructed, going from one drip line to the other, up to Z = 120.

Development of reference equations for spirometry in Japanese children aged 6-18 years.

PubMed

Takase, Masato; Sakata, Hiroshi; Shikada, Masahiro; Tatara, Katsuyoshi; Fukushima, Takayoshi; Miyakawa, Tomoo

2013-01-01

Spirometry is the most widely used pulmonary function test and the measured values of spirometric parameters need to be evaluated using reference values predicted for the corresponding race, sex, age, and height. However, none of the existing reference equations for Japanese children covers the entire age range of 6-18 years. The Japanese Society of Pediatric Pulmonology had organized a working group in 2006, in order to develop a new set of national standard reference equations for commonly used spirometric parameters that are applicable through the age range of 6-18 years. Quality assured spirometric data were collected through 2006-2008, from 14 institutions in Japan. We applied multiple regression analysis, using age in years (A), square of age (A(2)), height in meters (H), square of height (H(2)), and the product of age and height (AH) as explanatory variables to predict forced vital capacity (FVC), forced expiratory volume in 1 sec (FEV(1)), peak expiratory flow (PEF), forced expiratory flow between 25% and 75% of the FVC (FEF(25-75%)), instantaneous forced expiratory flow when 50% (FEF(50%)) or 75% (FEF(75%)) of the FVC have been expired. Finally, 1,296 tests (674 boys, 622 girls) formed the reference data set. Distributions of the percent predicted values did not differ by ages, confirming excellent fit of the prediction equations throughout the entire age range from 6 to 18 years. Cut-off values (around 5 percentile points) for the parameters were also determined. We recommend the use of this new set of prediction equations together with suggested cut-off values, for assessment of spirometry in Japanese children and adolescents. Copyright © 2012 Wiley Periodicals, Inc.

Comparison of forcing functions in magnetohydrodynamics

NASA Astrophysics Data System (ADS)

McKay, Mairi E.; Linkmann, Moritz; Clark, Daniel; Chalupa, Adam A.; Berera, Arjun

2017-11-01

Results are presented of direct numerical simulations of incompressible, homogeneous magnetohydrodynamic turbulence without a mean magnetic field, subject to different mechanical forcing functions commonly used in the literature. Specifically, the forces are negative damping (which uses the large-scale velocity field as a forcing function), a nonhelical random force, and a nonhelical static sinusoidal force (analogous to helical ABC forcing). The time evolution of the three ideal invariants (energy, magnetic helicity, and cross helicity), the time-averaged energy spectra, the energy ratios, and the dissipation ratios are examined. All three forcing functions produce qualitatively similar steady states with regard to the time evolution of the energy and magnetic helicity. However, differences in the cross-helicity evolution are observed, particularly in the case of the static sinusoidal method of energy injection. Indeed, an ensemble of sinusoidally forced simulations with identical parameters shows significant variations in the cross helicity over long time periods, casting some doubt on the validity of the principle of ergodicity in systems in which the injection of helicity cannot be controlled. Cross helicity can unexpectedly enter the system through the forcing function and must be carefully monitored.

Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration.

PubMed

Huang, Jinfeng; Zhu, Yali; Sun, Bin; Yao, Yuan; Liu, Junjun

2016-03-01

The protonation state of the Asp dyad is important as it can reveal enzymatic mechanisms, and the information this provides can be used in the development of drugs for proteins such as memapsin 2 (BACE-1), HIV-1 protease, and rennin. Conventional molecular dynamics (MD) simulations have been successfully used to determine the preferred protonation state of the Asp dyad. In the present work, we demonstrate that the results obtained from conventional MD simulations can be greatly influenced by the particular force field applied or the values used for control parameters. In principle, free-energy changes between possible protonation states can be used to determine the protonation state. We show that protonation state prediction by the thermodynamic integration (TI) method is insensitive to force field version or to the cutoff for calculating nonbonded interactions (a control parameter). In the present study, the protonation state of the Asp dyad predicted by TI calculations was the same regardless of the force field and cutoff value applied. Contrary to the intuition that conventional MD is more efficient, our results clearly show that the TI method is actually more efficient and more reliable for determining the protonation state of the Asp dyad.

Planar measurement of flow field parameters in a nonreacting supersonic combustor using laser-induced iodine fluorescence

NASA Technical Reports Server (NTRS)

Hartfield, Roy J., Jr.; Hollo, Steven D.; Mcdaniel, James C.

1990-01-01

A nonintrusive optical technique, laser-induced iodine fluorescence, has been used to obtain planar measurements of flow field parameters in the supersonic mixing flow field of a nonreacting supersonic combustor. The combustor design used in this work was configured with staged transverse sonic injection behind a rearward-facing step into a Mach 2.07 free stream. A set of spatially resolved measurements of temperature and injectant mole fraction has been generated. These measurements provide an extensive and accurate experimental data set required for the validation of computational fluid dynamic codes developed for the calculation of highly three-dimensional combustor flow fields.

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

Scalar Casimir densities and forces for parallel plates in cosmic string spacetime

NASA Astrophysics Data System (ADS)

Bezerra de Mello, E. R.; Saharian, A. A.; Abajyan, S. V.

2018-04-01

We analyze the Green function, the Casimir densities and forces associated with a massive scalar quantum field confined between two parallel plates in a higher dimensional cosmic string spacetime. The plates are placed orthogonal to the string, and the field obeys the Robin boundary conditions on them. The boundary-induced contributions are explicitly extracted in the vacuum expectation values (VEVs) of the field squared and of the energy-momentum tensor for both the single plate and two plates geometries. The VEV of the energy-momentum tensor, in additional to the diagonal components, contains an off diagonal component corresponding to the shear stress. The latter vanishes on the plates in special cases of Dirichlet and Neumann boundary conditions. For points outside the string core the topological contributions in the VEVs are finite on the plates. Near the string the VEVs are dominated by the boundary-free part, whereas at large distances the boundary-induced contributions dominate. Due to the nonzero off diagonal component of the vacuum energy-momentum tensor, in addition to the normal component, the Casimir forces have nonzero component parallel to the boundary (shear force). Unlike the problem on the Minkowski bulk, the normal forces acting on the separate plates, in general, do not coincide if the corresponding Robin coefficients are different. Another difference is that in the presence of the cosmic string the Casimir forces for Dirichlet and Neumann boundary conditions differ. For Dirichlet boundary condition the normal Casimir force does not depend on the curvature coupling parameter. This is not the case for other boundary conditions. A new qualitative feature induced by the cosmic string is the appearance of the shear stress acting on the plates. The corresponding force is directed along the radial coordinate and vanishes for Dirichlet and Neumann boundary conditions. Depending on the parameters of the problem, the radial component of the shear force can be either positive or negative.

Influence of the model's degree of freedom on human body dynamics identification.

PubMed

Maita, Daichi; Venture, Gentiane

2013-01-01

In fields of sports and rehabilitation, opportunities of using motion analysis of the human body have dramatically increased. To analyze the motion dynamics, a number of subject specific parameters and measurements are required. For example the contact forces measurement and the inertial parameters of each segment of the human body are necessary to compute the joint torques. In this study, in order to perform accurate dynamic analysis we propose to identify the inertial parameters of the human body and to evaluate the influence of the model's number of degrees of freedom (DoF) on the results. We use a method to estimate the inertial parameters without torque sensor, using generalized coordinates of the base link, joint angles and external forces information. We consider a 34DoF model, a 58DoF model, as well as the case when the human is manipulating a tool (here a tennis racket). We compare the obtained in results in terms of contact force estimation.

Rarefaction shock waves and Hugoniot curve in the presence of free and trapped particles

NASA Astrophysics Data System (ADS)

Niknam, A. R.; Hashemzadeh, M.; Shokri, B.; Rouhani, M. R.

2009-12-01

The effects of the relativistic ponderomotive force and trapped particles in the presence of ponderomotive force on the rarefaction shock waves are investigated. The ponderomotive force alters the electron density distribution. This force and relativistic mass affect the plasma frequency. These physical parameters modify the total pressure and the existence condition of the rarefaction shock wave. Furthermore, the trapping of particles by the high frequency electromagnetic field considerably changes the existence condition of the rarefaction shock wave. The total pressure and Hugoniot curve are obtained by considering the relativistic ponderomotive force and trapped particles.

A level-set method for two-phase flows with moving contact line and insoluble surfactant

NASA Astrophysics Data System (ADS)

Xu, Jian-Jun; Ren, Weiqing

2014-04-01

A level-set method for two-phase flows with moving contact line and insoluble surfactant is presented. The mathematical model consists of the Navier-Stokes equation for the flow field, a convection-diffusion equation for the surfactant concentration, together with the Navier boundary condition and a condition for the dynamic contact angle derived by Ren et al. (2010) [37]. The numerical method is based on the level-set continuum surface force method for two-phase flows with surfactant developed by Xu et al. (2012) [54] with some cautious treatment for the boundary conditions. The numerical method consists of three components: a flow solver for the velocity field, a solver for the surfactant concentration, and a solver for the level-set function. In the flow solver, the surface force is dealt with using the continuum surface force model. The unbalanced Young stress at the moving contact line is incorporated into the Navier boundary condition. A convergence study of the numerical method and a parametric study are presented. The influence of surfactant on the dynamics of the moving contact line is illustrated using examples. The capability of the level-set method to handle complex geometries is demonstrated by simulating a pendant drop detaching from a wall under gravity.

Plasmonic Spherical Heterodimers: Reversal of Optical Binding Force Based on the Forced Breaking of Symmetry.

PubMed

Mahdy, M R C; Danesh, Md; Zhang, Tianhang; Ding, Weiqiang; Rivy, Hamim Mahmud; Chowdhury, Ariful Bari; Mehmood, M Q

2018-02-16

The stimulating connection between the reversal of near-field plasmonic binding force and the role of symmetry-breaking has not been investigated comprehensively in the literature. In this work, the symmetry of spherical plasmonic heterodimer-setup is broken forcefully by shining the light from a specific side of the set-up instead of impinging it from the top. We demonstrate that for the forced symmetry-broken spherical heterodimer-configurations: reversal of lateral and longitudinal near-field binding force follow completely distinct mechanisms. Interestingly, the reversal of longitudinal binding force can be easily controlled either by changing the direction of light propagation or by varying their relative orientation. This simple process of controlling binding force may open a novel generic way of optical manipulation even with the heterodimers of other shapes. Though it is commonly believed that the reversal of near-field plasmonic binding force should naturally occur for the presence of bonding and anti-bonding modes or at least for the Fano resonance (and plasmonic forces mostly arise from the surface force), our study based on Lorentz-force dynamics suggests notably opposite proposals for the aforementioned cases. Observations in this article can be very useful for improved sensors, particle clustering and aggregation.

Reparameterization of Solute—Solute Interactions for Amino Acid-Sugar Systems Using Isopiestic Osmotic Pressure Molecular Dynamics Simulations

PubMed Central

Lay, Wesley K.; Miller, Mark S.

2018-01-01

AMBER/GLYCAM and CHARMM are popular force fields for simulations of amino acids and sugars. Here we report excessively attractive amino acid-sugar interactions in both force fields, and corrections to nonbonded interactions that match experimental osmotic pressures of mixed aqueous solutions of diglycine and sucrose. The modified parameters also improve the ΔGtrans of diglycine from water to aqueous sucrose and, with AMBERff99SB/GLYCAM06, eliminate a caging effect seen in previous simulations of the protein ubiquitin with glucose. PMID:28437100

Force Field for Peptides and Proteins based on the Classical Drude Oscillator

PubMed Central

Lopes, Pedro E.M.; Huang, Jing; Shim, Jihyun; Luo, Yun; Li, Hui; Roux, Benoît; MacKerell, Alexander D.

2013-01-01

Presented is a polarizable force field based on a classical Drude oscillator framework, currently implemented in the programs CHARMM and NAMD, for modeling and molecular dynamics (MD) simulation studies of peptides and proteins. Building upon parameters for model compounds representative of the functional groups in proteins, the development of the force field focused on the optimization of the parameters for the polypeptide backbone and the connectivity between the backbone and side chains. Optimization of the backbone electrostatic parameters targeted quantum mechanical conformational energies, interactions with water, molecular dipole moments and polarizabilities and experimental condensed phase data for short polypeptides such as (Ala)5. Additional optimization of the backbone φ, ψ conformational preferences included adjustments of the tabulated two-dimensional spline function through the CMAP term. Validation of the model included simulations of a collection of peptides and proteins. This 1st generation polarizable model is shown to maintain the folded state of the studied systems on the 100 ns timescale in explicit solvent MD simulations. The Drude model typically yields larger RMS differences as compared to the additive CHARMM36 force field (C36) and shows additional flexibility as compared to the additive model. Comparison with NMR chemical shift data shows a small degradation of the polarizable model with respect to the additive, though the level of agreement may be considered satisfactory, while for residues shown to have significantly underestimated S2 order parameters in the additive model, improvements are calculated with the polarizable model. Analysis of dipole moments associated with the peptide backbone and tryptophan side chains show the Drude model to have significantly larger values than those present in C36, with the dipole moments of the peptide backbone enhanced to a greater extent in sheets versus helices and the dipoles of individual moieties observed to undergo significant variations during the MD simulations. Although there are still some limitations, the presented model, termed Drude-2013, is anticipated to yield a molecular picture of peptide and protein structure and function that will be of increased physical validity and internal consistency in a computationally accessible fashion. PMID:24459460

Modeling the hydration of mono-atomic anions from the gas phase to the bulk phase: the case of the halide ions F-, Cl-, and Br-.

PubMed

Trumm, Michael; Martínez, Yansel Omar Guerrero; Réal, Florent; Masella, Michel; Vallet, Valérie; Schimmelpfennig, Bernd

2012-01-28

In this work, we investigate the hydration of the halide ions fluoride, chloride, and bromide using classical molecular dynamics simulations at the 10 ns scale and based on a polarizable force-field approach, which treats explicitly the cooperative bond character of strong hydrogen bond networks. We have carried out a thorough analysis of the ab initio data at the MP2 or CCSD(T) level concerning anion/water clusters in gas phase to adjust the force-field parameters. In particular, we consider the anion static polarizabilities computed in gas phase using large atomic basis sets including additional diffuse functions. The information extracted from trajectories in solution shows well structured first hydration shells formed of 6.7, 7.0, and 7.6 water molecules at about 2.78 Å, 3.15 Å, and 3.36 Å for fluoride, chloride, and bromide, respectively. These results are in excellent agreement with the latest neutron- and x-ray diffraction studies. In addition, our model reproduces several other properties of halide ions in solution, such as diffusion coefficients, description of hydration processes, and exchange reactions. Moreover, it is also able to reproduce the electrostatic properties of the anions in solution (in terms of anion dipole moment) as reported by recent ab initio quantum simulations. All the results show the ability of the proposed model in predicting data, as well as the need of accounting explicitly for the cooperative character of strong hydrogen bonds to reproduce ab initio potential energy surfaces in a mean square sense and to build up a reliable force field. © 2012 American Institute of Physics

Enhanced settling of nonheavy inertial particles in homogeneous isotropic turbulence: The role of the pressure gradient and the Basset history force.

PubMed

van Hinsberg, M A T; Clercx, H J H; Toschi, F

2017-02-01

The Stokes drag force and the gravity force are usually sufficient to describe the behavior of sub-Kolmogorov-size (or pointlike) heavy particles in turbulence, in particular when the particle-to-fluid density ratio ρ_{p}/ρ_{f}≳10^{3} (with ρ_{p} and ρ_{f} the particle and fluid density, respectively). This is, in general, not the case for smaller particle-to-fluid density ratios, in particular not for ρ_{p}/ρ_{f}≲10^{2}. In that case the pressure gradient force, added mass effects, and the Basset history force also play important roles. In this study we focus on the understanding of the role of these additional forces, all of hydrodynamic origin, in the settling of particles in turbulence. In order to qualitatively elucidate the complex dynamics of such particles in homogeneous isotropic turbulence, we first focus on the case of settling of such particles in the flow field of a single vortex. After having explored this simplified case we extend our analysis to homogeneous isotropic turbulence. In general, we found that the pressure gradient force leads to a decrease in the settling velocity. This can be qualitatively understood by the fact that this force prevents the particles from sweeping out of vortices, a mechanism known as preferential sweeping which causes enhanced settling. Additionally, we found that the Basset history force can both increase and decrease the enhanced settling, depending on the particle Stokes number. Finally, the role of the nonlinear Stokes drag has been explored, confirming that it affects settling of inertial particles in turbulence, but only in a limited way for the parameter settings used in this investigation.

Ponderomotive forces in electrodynamics of moving media: The Minkowski and Abraham approaches

NASA Astrophysics Data System (ADS)

Nesterenko, V. V.; Nesterenko, A. V.

2016-09-01

In the general setting of the problem, the explicit compact formulae are derived for the ponderomotive forces in the macroscopic electrodynamics of moving media in the Minkowski and Abraham approaches. Taking account of the Minkowski constitutive relations and making use of a special representation for the Abraham energy-momentum tensor enable one to obtain a compact expression for the Abraham force in the case of arbitrary dependence of the medium velocity on spatial coordinates and the time and for nonstationary external electromagnetic field. We term the difference between the ponderomotive forces in the Abraham and Minkowski approaches as the Abraham force not only under consideration of media at rest but also in the case of moving media. The Lorentz force is found which is exerted by external electromagnetic field on the conduction current in a medium, the covariant Ohm law, and the constitutive Minkowski relations being taken into account. The physical argumentation is traced for the definition of the 4-vector of the ponderomotive force as the 4-divergence of the energy-momentum tensor of electromagnetic field in a medium.

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.

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field

PubMed Central

Stark, Austin C.; Andrews, Casey T.

2013-01-01

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods – especially with regard to using them to model, for example, intracellular environments – is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields. PMID:24223529

Toward optimized potential functions for protein-protein interactions in aqueous solutions: osmotic second virial coefficient calculations using the MARTINI coarse-grained force field.

PubMed

Stark, Austin C; Andrews, Casey T; Elcock, Adrian H

2013-09-10

Coarse-grained (CG) simulation methods are now widely used to model the structure and dynamics of large biomolecular systems. One important issue for using such methods - especially with regard to using them to model, for example, intracellular environments - is to demonstrate that they can reproduce experimental data on the thermodynamics of protein-protein interactions in aqueous solutions. To examine this issue, we describe here simulations performed using the popular coarse-grained MARTINI force field, aimed at computing the thermodynamics of lysozyme and chymotrypsinogen self-interactions in aqueous solution. Using molecular dynamics simulations to compute potentials of mean force between a pair of protein molecules, we show that the original parameterization of the MARTINI force field is likely to significantly overestimate the strength of protein-protein interactions to the extent that the computed osmotic second virial coefficients are orders of magnitude more negative than experimental estimates. We then show that a simple down-scaling of the van der Waals parameters that describe the interactions between protein pseudo-atoms can bring the simulated thermodynamics into much closer agreement with experiment. Overall, the work shows that it is feasible to test explicit-solvent CG force fields directly against thermodynamic data for proteins in aqueous solutions, and highlights the potential usefulness of osmotic second virial coefficient measurements for fully parameterizing such force fields.

THE STAR FORMATION RATE OF TURBULENT MAGNETIZED CLOUDS: COMPARING THEORY, SIMULATIONS, AND OBSERVATIONS

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

Federrath, Christoph; Klessen, Ralf S., E-mail: christoph.federrath@monash.edu

2012-12-20

The role of turbulence and magnetic fields is studied for star formation in molecular clouds. We derive and compare six theoretical models for the star formation rate (SFR)-the Krumholz and McKee (KM), Padoan and Nordlund (PN), and Hennebelle and Chabrier (HC) models, and three multi-freefall versions of these, suggested by HC-all based on integrals over the log-normal distribution of turbulent gas. We extend all theories to include magnetic fields and show that the SFR depends on four basic parameters: (1) virial parameter {alpha}{sub vir}; (2) sonic Mach number M; (3) turbulent forcing parameter b, which is a measure for themore » fraction of energy driven in compressive modes; and (4) plasma {beta}=2M{sub A}{sup 2}/M{sup 2} with the Alfven Mach number M{sub A}. We compare all six theories with MHD simulations, covering cloud masses of 300 to 4 Multiplication-Sign 10{sup 6} M{sub Sun} and Mach numbers M=3-50 and M{sub A}=1-{infinity}, with solenoidal (b = 1/3), mixed (b = 0.4), and compressive turbulent (b = 1) forcings. We find that the SFR increases by a factor of four between M=5 and 50 for compressive turbulent forcing and {alpha}{sub vir} {approx} 1. Comparing forcing parameters, we see that the SFR is more than 10 times higher with compressive than solenoidal forcing for M=10 simulations. The SFR and fragmentation are both reduced by a factor of two in strongly magnetized, trans-Alfvenic turbulence compared to hydrodynamic turbulence. All simulations are fit simultaneously by the multi-freefall KM and multi-freefall PN theories within a factor of two over two orders of magnitude in SFR. The simulated SFRs cover the range and correlation of SFR column density with gas column density observed in Galactic clouds, and agree well for star formation efficiencies SFE = 1%-10% and local efficiencies {epsilon} = 0.3-0.7 due to feedback. We conclude that the SFR is primarily controlled by interstellar turbulence, with a secondary effect coming from magnetic fields.« less

Molecular dynamics study of intermediate phase of long chain alkyl sulfonate/water systems.

PubMed

Poghosyan, Armen H; Arsenyan, Levon H; Shahinyan, Aram A

2013-01-08

Using atomic level simulation we aimed to investigate various intermediate phases of the long chain alkyl sulfonate/water system. Overall, about 800 ns parallel molecular dynamics simulation study was conducted for a surfactant/water system consisting of 128 sodium pentadecyl sulfonate and 2251 water molecules. The GROMACS software code with united atom force field was applied. Despite some differences, the analysis of main structural parameters is in agreement with X-ray experimental findings. The mechanism of self-assembly of SPDS molecules was also examined. At T = 323 K we obtained both tilted fully interdigitated and liquid crystalline-like disordered hydrocarbon chains; hence, the presence of either gel phase that coexists with a lamellar phase or metastable gel phase with fraction of gauche configuration can be assumed. Further increase of temperature revealed that the system underwent a transition to a lamellar phase, which was clearly identified by the presence of fully disordered hydrocarbon chains. The transition from gel-to-fluid phase was implemented by simulated annealing treatment, and the phase transition point at T = 335 K was identified. The surfactant force field in its presented set is surely enabled to fully demonstrate the mechanism of self-assembly and the behavior of phase transition making it possible to get important information around the phase transition point.

Force Field Model of Periodic Trends in Biomolecular Halogen Bonds

PubMed Central

Scholfield, Matthew R.; Ford, Melissa Coates; Vander Zanden, Crystal M.; Billman, M. Marie; Ho, P. Shing; Rappé, Anthony K.

2016-01-01

The study of the noncovalent interaction now defined as a halogen bond (X-bond) has become one of the fastest growing areas in experimental and theoretical chemistry—its applications as a design tool are highly extensive. The significance of the interaction in biology has only recently been recognized, but has now become important in medicinal chemistry. We had previously derived a set of empirical potential energy functions to model the structure-energy relationships for bromines in biomolecular X-bonds (BXBs). Here, we have extended this force field for BXBs (ffBXB) to the halogens (Cl, Br, and I) that are commonly seen to form stable X-bonds. The ffBXB calculated energies show a remarkable one-to-one linear relationship to explicit BXB energies determined from an experimental DNA junction system, thereby validating the approach and the model. The resulting parameters allow us to interpret the stabilizing effects of BXBs in terms of well-defined physical properties of the halogen atoms, including their size, shape, and charge, showing periodic trends that are predictable along the Group VII column of elements. Consequently, we have established the ffBXB as accurate computational tool that can be applied to, for example, for the design of new therapeutic compounds against clinically important targets and new biomolecular based materials. PMID:25338128

Optimizing Muscle Parameters in Musculoskeletal Modeling Using Monte Carlo Simulations

NASA Technical Reports Server (NTRS)

Hanson, Andrea; Reed, Erik; Cavanagh, Peter

2011-01-01

Astronauts assigned to long-duration missions experience bone and muscle atrophy in the lower limbs. The use of musculoskeletal simulation software has become a useful tool for modeling joint and muscle forces during human activity in reduced gravity as access to direct experimentation is limited. Knowledge of muscle and joint loads can better inform the design of exercise protocols and exercise countermeasure equipment. In this study, the LifeModeler(TM) (San Clemente, CA) biomechanics simulation software was used to model a squat exercise. The initial model using default parameters yielded physiologically reasonable hip-joint forces. However, no activation was predicted in some large muscles such as rectus femoris, which have been shown to be active in 1-g performance of the activity. Parametric testing was conducted using Monte Carlo methods and combinatorial reduction to find a muscle parameter set that more closely matched physiologically observed activation patterns during the squat exercise. Peak hip joint force using the default parameters was 2.96 times body weight (BW) and increased to 3.21 BW in an optimized, feature-selected test case. The rectus femoris was predicted to peak at 60.1% activation following muscle recruitment optimization, compared to 19.2% activation with default parameters. These results indicate the critical role that muscle parameters play in joint force estimation and the need for exploration of the solution space to achieve physiologically realistic muscle activation.

Bimanual Force Coordination in Parkinson’s Disease Patients with Bilateral Subthalamic Deep Brain Stimulation

PubMed Central

Gorniak, Stacey L.; McIntyre, Cameron C.; Alberts, Jay L.

2013-01-01

Objective Studies of bimanual actions similar to activities of daily living (ADLs) are currently lacking in evaluating fine motor control in Parkinson’s disease patients implanted with bilateral subthalamic deep brain stimulators. We investigated basic time and force characteristics of a bimanual task that resembles performance of ADLs in a group of bilateral subthalamic deep brain stimulation (DBS) patients. Methods Patients were evaluated in three different DBS parameter conditions off stimulation, on clinically derived stimulation parameters, and on settings derived from a patient-specific computational model. Model-based parameters were computed as a means to minimize spread of current to non-motor regions of the subthalamic nucleus via Cicerone Deep Brain Stimulation software. Patients were evaluated off parkinsonian medications in each stimulation condition. Results The data indicate that DBS parameter state does not affect most aspects of fine motor control in ADL-like tasks; however, features such as increased grip force and grip symmetry varied with the stimulation state. In the absence of DBS parameters, patients exhibited significant grip force asymmetry. Overall UPDRS-III and UPDRS-III scores associated with hand function were lower while patients were experiencing clinically-derived or model-based parameters, as compared to the off-stimulation condition. Conclusion While bilateral subthalamic DBS has been shown to alleviate gross motor dysfunction, our results indicate that DBS may not provide the same magnitude of benefit to fine motor coordination. PMID:24244388

Magnetic elements for switching magnetization magnetic force microscopy tips.

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

Cambel, V.; Elias, P.; Gregusova, D.

2010-09-01

Using combination of micromagnetic calculations and magnetic force microscopy (MFM) imaging we find optimal parameters for novel magnetic tips suitable for switching magnetization MFM. Switching magnetization MFM is based on two-pass scanning atomic force microscopy with reversed tip magnetization between the scans. Within the technique the sum of the scanned data with reversed tip magnetization depicts local atomic forces, while their difference maps the local magnetic forces. Here we propose the design and calculate the magnetic properties of tips suitable for this scanning probe technique. We find that for best performance the spin-polarized tips must exhibit low magnetic moment, lowmore » switching fields, and single-domain state at remanence. The switching field of such tips is calculated and optimum shape of the Permalloy elements for the tips is found. We show excellent correspondence between calculated and experimental results for Py elements.« less

Statistical analysis of modal parameters of a suspension bridge based on Bayesian spectral density approach and SHM data

NASA Astrophysics Data System (ADS)

Li, Zhijun; Feng, Maria Q.; Luo, Longxi; Feng, Dongming; Xu, Xiuli

2018-01-01

Uncertainty of modal parameters estimation appear in structural health monitoring (SHM) practice of civil engineering to quite some significant extent due to environmental influences and modeling errors. Reasonable methodologies are needed for processing the uncertainty. Bayesian inference can provide a promising and feasible identification solution for the purpose of SHM. However, there are relatively few researches on the application of Bayesian spectral method in the modal identification using SHM data sets. To extract modal parameters from large data sets collected by SHM system, the Bayesian spectral density algorithm was applied to address the uncertainty of mode extraction from output-only response of a long-span suspension bridge. The posterior most possible values of modal parameters and their uncertainties were estimated through Bayesian inference. A long-term variation and statistical analysis was performed using the sensor data sets collected from the SHM system of the suspension bridge over a one-year period. The t location-scale distribution was shown to be a better candidate function for frequencies of lower modes. On the other hand, the burr distribution provided the best fitting to the higher modes which are sensitive to the temperature. In addition, wind-induced variation of modal parameters was also investigated. It was observed that both the damping ratios and modal forces increased during the period of typhoon excitations. Meanwhile, the modal damping ratios exhibit significant correlation with the spectral intensities of the corresponding modal forces.

Collisionless distribution function for the relativistic force-free Harris sheet

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

Stark, C. R.; Neukirch, T.

A self-consistent collisionless distribution function for the relativistic analogue of the force-free Harris sheet is presented. This distribution function is the relativistic generalization of the distribution function for the non-relativistic collisionless force-free Harris sheet recently found by Harrison and Neukirch [Phys. Rev. Lett. 102, 135003 (2009)], as it has the same dependence on the particle energy and canonical momenta. We present a detailed calculation which shows that the proposed distribution function generates the required current density profile (and thus magnetic field profile) in a frame of reference in which the electric potential vanishes identically. The connection between the parameters ofmore » the distribution function and the macroscopic parameters such as the current sheet thickness is discussed.« less

General Anisotropy Identification of Paperboard with Virtual Fields Method

Treesearch

J.M. Considine; F. Pierron; K.T. Turner; D.W. Vahey

2014-01-01

This work extends previous efforts in plate bending of Virtual Fields Method (VFM) parameter identification to include a general 2-D anisotropicmaterial. Such an extension was needed for instances in which material principal directions are unknown or when specimen orientation is not aligned with material principal directions. A new fixture with a multiaxial force...

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

de Hatten, Xavier; Cournia, Zoe; Huc, Ivan

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1'-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C{sub 2}-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1 {micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline-1'-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 {micro}s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

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

De Hatten, Xavier; Cournia, Zoe; Smith, Jeremy C

The increasing importance of hydrogenase enzymes in the new energy research field has led us to examine the structure and dynamics of potential hydrogenase mimics, based on a ferrocene-peptide scaffold, using molecular dynamics (MD) simulations. To enable this MD study, a molecular mechanics force field for ferrocene-bearing peptides was developed and implemented in the CHARMM simulation package, thus extending the usefulness of the package into peptide-bioorganometallic chemistry. Using the automated frequency-matching method (AFMM), optimized intramolecular force-field parameters were generated through quantum chemical reference normal modes. The partial charges for ferrocene were derived by fitting point charges to quantum-chemically computed electrostaticmore » potentials. The force field was tested against experimental X-ray crystal structures of dipeptide derivatives of ferrocene-1,1{prime}-dicarboxylic acid. The calculations reproduce accurately the molecular geometries, including the characteristic C2-symmetrical intramolecular hydrogen-bonding pattern, that were stable over 0.1{micro}s MD simulations. The crystal packing properties of ferrocene-1-(D)alanine-(D)proline{prime}-1-(D)alanine-(D)proline were also accurately reproduced. The lattice parameters of this crystal were conserved during a 0.1 s MD simulation and match the experimental values almost exactly. Simulations of the peptides in dichloromethane are also in good agreement with experimental NMR and circular dichroism (CD) data in solution. The developed force field was used to perform MD simulations on novel, as yet unsynthesized peptide fragments that surround the active site of [Ni-Fe] hydrogenase. The results of this simulation lead us to propose an improved design for synthetic peptide-based hydrogenase models. The presented MD simulation results of metallocenes thereby provide a convincing validation of our proposal to use ferrocene-peptides as minimal enzyme mimics.« less

Evaluating the Performance of the ff99SB Force Field Based on NMR Scalar Coupling Data

PubMed Central

Wickstrom, Lauren; Okur, Asim; Simmerling, Carlos

2009-01-01

Abstract Force-field validation is essential for the identification of weaknesses in current models and the development of more accurate models of biomolecules. NMR coupling and relaxation methods have been used to effectively diagnose the strengths and weaknesses of many existing force fields. Studies using the ff99SB force field have shown excellent agreement between experimental and calculated order parameters and residual dipolar calculations. However, recent studies have suggested that ff99SB demonstrates poor agreement with J-coupling constants for short polyalanines. We performed extensive replica-exchange molecular-dynamics simulations on Ala3 and Ala5 in TIP3P and TIP4P-Ew solvent models. Our results suggest that the performance of ff99SB is among the best of currently available models. In addition, scalar coupling constants derived from simulations in the TIP4P-Ew model show a slight improvement over those obtained using the TIP3P model. Despite the overall excellent agreement, the data suggest areas for possible improvement. PMID:19651043

A Combined Molecular Dynamics and Experimental Study of Doped Polypyrrole.

PubMed

Fonner, John M; Schmidt, Christine E; Ren, Pengyu

2010-10-01

Polypyrrole (PPy) is a biocompatible, electrically conductive polymer that has great potential for battery, sensor, and neural implant applications. Its amorphous structure and insolubility, however, limit the experimental techniques available to study its structure and properties at the atomic level. Previous theoretical studies of PPy in bulk are also scarce. Using ab initio calculations, we have constructed a molecular mechanics force field of chloride-doped PPy (PPyCl) and undoped PPy. This model has been designed to integrate into the OPLS force field, and parameters are available for the Gromacs and TINKER software packages. Molecular dynamics (MD) simulations of bulk PPy and PPyCl have been performed using this force field, and the effects of chain packing and electrostatic scaling on the bulk polymer density have been investigated. The density of flotation of PPyCl films has been measured experimentally. Amorphous X-ray diffraction of PPyCl was obtained and correlated with atomic structures sampled from MD simulations. The force field reported here is foundational for bridging the gap between experimental measurements and theoretical calculations for PPy based materials.

Simulation study of spheroidal dust gains charging: Applicable to dust grain alignment

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

Zahed, H.; Sobhanian, S.; Mahmoodi, J.

2006-09-15

The charging process of nonspherical dust grains in an unmagnetized plasma as well as in the presence of a magnetic field is studied. It is shown that unlike the spherical dust grain, due to nonhomogeneity of charge distribution on the spheroidal dust surface, the resultant electric forces on electrons and ions are different. This process produces some surface charge density gradient on the nonspherical grain surface. Effects of a magnetic field and other plasma parameters on the properties of the dust particulate are studied. It has been shown that the alignment direction could be changed or even reversed with themore » magnetic field and plasma parameters. Finally, the charge distribution on the spheroidal grain surface is studied for different ambient parameters including plasma temperature, neutral collision frequency, and the magnitude of the magnetic field.« less

Study of the joining of polycarbonate panels in butt joint configuration through friction stir welding

NASA Astrophysics Data System (ADS)

Astarita, Antonello; Boccarusso, Luca; Carrino, Luigi; Durante, Massimo; Minutolo, Fabrizio Memola Capece; Squillace, Antonino

2018-05-01

Polycarbonate sheets, 3 mm thick, were successfully friction stir welded in butt joint configuration. Aiming to study the feasibility of the process and the influence of the process parameters joints under different processing conditions, obtained by varying the tool rotational speed and the tool travel speed, were realized. Tensile tests were carried out to characterize the joints. Moreover the forces arising during the process were recorded and carefully studied. The experimental outcomes proved the feasibility of the process when the process parameters are properly set, joints retaining more than 70% of the UTS of the base material were produced. The trend of the forces was described and explained, the influence of the process parameters was also introduced.

Computation of forces from deformed visco-elastic biological tissues

NASA Astrophysics Data System (ADS)

Muñoz, José J.; Amat, David; Conte, Vito

2018-04-01

We present a least-squares based inverse analysis of visco-elastic biological tissues. The proposed method computes the set of contractile forces (dipoles) at the cell boundaries that induce the observed and quantified deformations. We show that the computation of these forces requires the regularisation of the problem functional for some load configurations that we study here. The functional measures the error of the dynamic problem being discretised in time with a second-order implicit time-stepping and in space with standard finite elements. We analyse the uniqueness of the inverse problem and estimate the regularisation parameter by means of an L-curved criterion. We apply the methodology to a simple toy problem and to an in vivo set of morphogenetic deformations of the Drosophila embryo.

Benchmarking fully analytic DFT force fields for vibrational spectroscopy: A study on halogenated compounds

NASA Astrophysics Data System (ADS)

Pietropolli Charmet, Andrea; Cornaton, Yann

2018-05-01

This work presents an investigation of the theoretical predictions yielded by anharmonic force fields having the cubic and quartic force constants are computed analytically by means of density functional theory (DFT) using the recursive scheme developed by M. Ringholm et al. (J. Comput. Chem. 35 (2014) 622). Different functionals (namely B3LYP, PBE, PBE0 and PW86x) and basis sets were used for calculating the anharmonic vibrational spectra of two halomethanes. The benchmark analysis carried out demonstrates the reliability and overall good performances offered by hybrid approaches, where the harmonic data obtained at the coupled cluster with single and double excitations level of theory augmented by a perturbational estimate of the effects of connected triple excitations, CCSD(T), are combined with the fully analytic higher order force constants yielded by DFT functionals. These methods lead to reliable and computationally affordable calculations of anharmonic vibrational spectra with an accuracy comparable to that yielded by hybrid force fields having the anharmonic force fields computed at second order Møller-Plesset perturbation theory (MP2) level of theory using numerical differentiation but without the corresponding potential issues related to computational costs and numerical errors.

Electrons in strong electromagnetic fields: spin effects and radiation reaction (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bauke, Heiko; Wen, Meng; Keitel, Christoph H.

2017-05-01

Various different classical models of electrons including their spin degree of freedom are commonly applied to describe the coupled dynamics of relativistic electron motion and spin precession in strong electromagnetic fields. The spin dynamics is usually governed by the Thomas-Bargmann-Michel-Telegdi equation [1, 2] in these models, while the electron's orbital motion follows the (modified) Lorentz force and a spin-dependent Stern-Gerlach force. Various classical models can lead to different or even contradicting predictions how the spin degree of freedom modifies the electron's orbital motion when the electron moves in strong electromagnetic fields. This discrepancy is rooted in the model-specific energy dependency of the spin induced relativistic Stern-Gerlach force acting on the electron. The Frenkel model [3, 4] and the classical Foldy-Wouthuysen model 5 are compared exemplarily against each other and against the quantum mechanical Dirac equation in order to identify parameter regimes where these classical models make different predictions [6, 7]. Our theoretical results allow for experimental tests of these models. In the setup of the longitudinal Stern-Gerlach effect, the Frenkel model and classical Foldy-Wouthuysen model lead in the relativistic limit to qualitatively different spin effects on the electron trajectory. Furthermore, it is demonstrated that in tightly focused beams in the near infrared the effect of the Stern-Gerlach force of the Frenkel model becomes sufficiently large to be potentially detectable in an experiment. Among the classical spin models, the Frenkel model is certainly prominent for its long history and its wide application. Our results, however, suggest that the classical Foldy-Wouthuysen model is superior as it is qualitatively in better agreement with the quantum mechanical Dirac equation. In ultra strong laser setups at parameter regimes where effects of the Stern-Gerlach force become relevant also radiation reaction effects are expected to set in. We incorporate radiation reaction classically via the Landau-Lifshitz equation and demonstrate that although radiation reaction effects can have a significant effect on the electron trajectory, the Frenkel model and the classical Foldy-Wouthuysen model remain distinguishable also if radiation reaction effects are taken into account. Our calculations are also suitable to verify the Landau-Lifshitz equation for the radiation reaction of electrons and other spin one-half particles. 1. Thomas, L. H., "I. The kinematics of an electron with an axis," The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 3(13), 1-22 (1927). 2. Bargmann, V., Michel, L., and Telegdi, V. L., "Precession of the polarization of particles moving in a homogeneous electromagnetic field," Phys. Rev. Lett. 2(10), 435-436 (1959). 3. Frenkel, J., "Die Elektrodynamik des rotierenden Elektrons," Z. Phys. 37(4-5), 243-262 (1926). 4. Frenkel, J., "Spinning electrons," Nature (London) 117(2949), 653-654 (1926). 5. Silenko, A. J., "Foldy-Wouthyusen transformation and semiclassical limit for relativistic particles in strong external fields," Phys. Rev. A 77(1), 012116 (2008). 6. Wen, M., Bauke, H., and Keitel, C. H., "Identifying the Stern-Gerlach force of classical electron dynamics," Sci. Rep. 6, 31624 (2016). 7. Wen, M., Keitel, C. H., and Bauke, H., "Spin one-half particles in strong electromagnetic fields: spin effects and radiation reaction," arXiv:1610.08951 (2016).

Is site-specific APEX calibration necessary for field scale BMP assessment?

USDA-ARS?s Scientific Manuscript database

The possibility of extending parameter sets obtained at one site to sites with similar characteristics is appealing. This study was undertaken to test model performance and compare the effectiveness of best management practices (BMPs) using three parameters sets obtained from three watersheds when a...

Minimising the effect of nanoparticle deformation in intermittent contact amplitude modulation atomic force microscopy measurements

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

Babic, Bakir, E-mail: bakir.babic@measurement.gov.au; Lawn, Malcolm A.; Coleman, Victoria A.

The results of systematic height measurements of polystyrene (PS) nanoparticles using intermittent contact amplitude modulation atomic force microscopy (IC-AM-AFM) are presented. The experimental findings demonstrate that PS nanoparticles deform during AFM imaging, as indicated by a reduction in the measured particle height. This deformation depends on the IC-AM-AFM imaging parameters, material composition, and dimensional properties of the nanoparticles. A model for nanoparticle deformation occurring during IC-AM-AFM imaging is developed as a function of the peak force which can be calculated for a particular set of experimental conditions. The undeformed nanoparticle height can be estimated from the model by extrapolation tomore » zero peak force. A procedure is proposed to quantify and minimise nanoparticle deformation during IC-AM-AFM imaging, based on appropriate adjustments of the experimental control parameters.« less

Toward more realistic projections of soil carbon dynamics by Earth system models

DOE PAGES

Luo, Yiqi; Ahlstrom, Anders; Allison, Steven D.; ...

2016-01-21

Soil carbon (C) is a critical component of Earth system models (ESMs), and its diverse representations are a major source of the large spread across models in the terrestrial C sink from the third to fifth assessment reports of the Intergovernmental Panel on Climate Change (IPCC). Improving soil C projections is of a high priority for Earth system modeling in the future IPCC and other assessments. To achieve this goal, we suggest that (1) model structures should reflect real-world processes, (2) parameters should be calibrated to match model outputs with observations, and (3) external forcing variables should accurately prescribe themore » environmental conditions that soils experience. First, most soil C cycle models simulate C input from litter production and C release through decomposition. The latter process has traditionally been represented by first-order decay functions, regulated primarily by temperature, moisture, litter quality, and soil texture. While this formulation well captures macroscopic soil organic C (SOC) dynamics, better understanding is needed of their underlying mechanisms as related to microbial processes, depth-dependent environmental controls, and other processes that strongly affect soil C dynamics. Second, incomplete use of observations in model parameterization is a major cause of bias in soil C projections from ESMs. Optimal parameter calibration with both pool-and flux-based data sets through data assimilation is among the highest priorities for near-term research to reduce biases among ESMs. Third, external variables are represented inconsistently among ESMs, leading to differences in modeled soil C dynamics. Furthermore, we recommend the implementation of traceability analyses to identify how external variables and model parameterizations influence SOC dynamics in different ESMs. Overall, projections of the terrestrial C sink can be substantially improved when reliable data sets are available to select the most representative model structure, constrain parameters, and prescribe forcing fields.« less

Nuclear Mass Predictions within the Skyrme HFB Theory

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

Samyn, M.; Goriely, S.; Pearson, J.M.

To increase the reliability of predictions of highly neutron-rich nuclear masses we systematically analyze the sensitivity of Hartree-Fock-Bogoliubov (HFB) mass formulae to various physical inputs, such as a density dependence of the pairing interaction, a low effective mass, the particle-number projection, the symmetry energy, ... We typically use a 10-parameter Skyrme force and a 4-parameter {delta}-function pairing force. The 14 degrees of freedom are adjusted to the masses of all measured nuclei with N,Z {>=} 8 given in the 2001 and 2003 Audi et al. compilations. The masses of light and proton-rich nuclei are corrected by a 4-parameter phenomenological Wignermore » term. With more than ten such parameter sets complete mass tables are constructed, going from one drip line to the other, up to Z = 120.« less

All-Atom Polarizable Force Field for DNA Based on the Classical Drude Oscillator Model

PubMed Central

Savelyev, Alexey; MacKerell, Alexander D.

2014-01-01

Presented is a first generation atomistic force field for DNA in which electronic polarization is modeled based on the classical Drude oscillator formalism. The DNA model is based on parameters for small molecules representative of nucleic acids, including alkanes, ethers, dimethylphosphate, and the nucleic acid bases and empirical adjustment of key dihedral parameters associated with the phosphodiester backbone, glycosidic linkages and sugar moiety of DNA. Our optimization strategy is based on achieving a compromise between satisfying the properties of the underlying model compounds in the gas phase targeting QM data and reproducing a number of experimental properties of DNA duplexes in the condensed phase. The resulting Drude force field yields stable DNA duplexes on the 100 ns time scale and satisfactorily reproduces (1) the equilibrium between A and B forms of DNA and (2) transitions between the BI and BII sub-states of B form DNA. Consistency with the gas phase QM data for the model compounds is significantly better for the Drude model as compared to the CHARMM36 additive force field, which is suggested to be due to the improved response of the model to changes in the environment associated with the explicit inclusion of polarizability. Analysis of dipole moments associated with the nucleic acid bases shows the Drude model to have significantly larger values than those present in CHARMM36, with the dipoles of individual bases undergoing significant variations during the MD simulations. Additionally, the dipole moment of water was observed to be perturbed in the grooves of DNA. PMID:24752978

Chirality-specific lift forces of helix under shear flows: Helix perpendicular to shear plane.

PubMed

Zhang, Qi-Yi

2017-02-01

Chiral objects in shear flow experience a chirality-specific lift force. Shear flows past helices in a low Reynolds number regime were studied using slender-body theory. The chirality-specific lift forces in the vorticity direction experienced by helices are dominated by a set of helix geometry parameters: helix radius, pitch length, number of turns, and helix phase angle. Its analytical formula is given. The chirality-specific forces are the physical reasons for the chiral separation of helices in shear flow. Our results are well supported by the latest experimental observations. © 2016 Wiley Periodicals, Inc.

Using polarizable POSSIM force field and fuzzy-border continuum solvent model to calculate pK(a) shifts of protein residues.

PubMed

Sharma, Ity; Kaminski, George A

2017-01-15

Our Fuzzy-Border (FB) continuum solvent model has been extended and modified to produce hydration parameters for small molecules using POlarizable Simulations Second-order Interaction Model (POSSIM) framework with an average error of 0.136 kcal/mol. It was then used to compute pK a shifts for carboxylic and basic residues of the turkey ovomucoid third domain (OMTKY3) protein. The average unsigned errors in the acid and base pK a values were 0.37 and 0.4 pH units, respectively, versus 0.58 and 0.7 pH units as calculated with a previous version of polarizable protein force field and Poisson Boltzmann continuum solvent. This POSSIM/FB result is produced with explicit refitting of the hydration parameters to the pK a values of the carboxylic and basic residues of the OMTKY3 protein; thus, the values of the acidity constants can be viewed as additional fitting target data. In addition to calculating pK a shifts for the OMTKY3 residues, we have studied aspartic acid residues of Rnase Sa. This was done without any further refitting of the parameters and agreement with the experimental pK a values is within an average unsigned error of 0.65 pH units. This result included the Asp79 residue that is buried and thus has a high experimental pK a value of 7.37 units. Thus, the presented model is capable or reproducing pK a results for residues in an environment that is significantly different from the solvated protein surface used in the fitting. Therefore, the POSSIM force field and the FB continuum solvent parameters have been demonstrated to be sufficiently robust and transferable. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Transport coefficients for the shear dynamo problem at small Reynolds numbers.

PubMed

Singh, Nishant K; Sridhar, S

2011-05-01

We build on the formulation developed in S. Sridhar and N. K. Singh [J. Fluid Mech. 664, 265 (2010)] and present a theory of the shear dynamo problem for small magnetic and fluid Reynolds numbers, but for arbitrary values of the shear parameter. Specializing to the case of a mean magnetic field that is slowly varying in time, explicit expressions for the transport coefficients α(il) and η(il) are derived. We prove that when the velocity field is nonhelical, the transport coefficient α(il) vanishes. We then consider forced, stochastic dynamics for the incompressible velocity field at low Reynolds number. An exact, explicit solution for the velocity field is derived, and the velocity spectrum tensor is calculated in terms of the Galilean-invariant forcing statistics. We consider forcing statistics that are nonhelical, isotropic, and delta correlated in time, and specialize to the case when the mean field is a function only of the spatial coordinate X(3) and time τ; this reduction is necessary for comparison with the numerical experiments of A. Brandenburg, K. H. Rädler, M. Rheinhardt, and P. J. Käpylä [Astrophys. J. 676, 740 (2008)]. Explicit expressions are derived for all four components of the magnetic diffusivity tensor η(il)(τ). These are used to prove that the shear-current effect cannot be responsible for dynamo action at small Re and Rm, but for all values of the shear parameter. © 2011 American Physical Society

Transport coefficients for the shear dynamo problem at small Reynolds numbers

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

Singh, Nishant K.; Joint Astronomy Programme, Indian Institute of Science, Bangalore 560 012; Sridhar, S.

2011-05-15

We build on the formulation developed in S. Sridhar and N. K. Singh [J. Fluid Mech. 664, 265 (2010)] and present a theory of the shear dynamo problem for small magnetic and fluid Reynolds numbers, but for arbitrary values of the shear parameter. Specializing to the case of a mean magnetic field that is slowly varying in time, explicit expressions for the transport coefficients {alpha}{sub il} and {eta}{sub iml} are derived. We prove that when the velocity field is nonhelical, the transport coefficient {alpha}{sub il} vanishes. We then consider forced, stochastic dynamics for the incompressible velocity field at low Reynoldsmore » number. An exact, explicit solution for the velocity field is derived, and the velocity spectrum tensor is calculated in terms of the Galilean-invariant forcing statistics. We consider forcing statistics that are nonhelical, isotropic, and delta correlated in time, and specialize to the case when the mean field is a function only of the spatial coordinate X{sub 3} and time {tau}; this reduction is necessary for comparison with the numerical experiments of A. Brandenburg, K. H. Raedler, M. Rheinhardt, and P. J. Kaepylae [Astrophys. J. 676, 740 (2008)]. Explicit expressions are derived for all four components of the magnetic diffusivity tensor {eta}{sub ij}({tau}). These are used to prove that the shear-current effect cannot be responsible for dynamo action at small Re and Rm, but for all values of the shear parameter.« less

Physics of light

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

Doria, R.

A fourth interpretation for the principle of light invariance is proposed. After Maxwell equations, relativity, Lorentz group, another possibility stands into consider the Lorentz group representations as species. By specie one means fields with same nature under light invariance. For instance, given a ((1/2),(1/2)) representation, instead of just one specific field, we should associate to it the potential fields specie. Thus, starting from such fields specie interpretation the features of a certain potential field A{sub {mu}I} will be determined in terms of its associated fields set {l_brace}A{sub {mu}I}{r_brace}, where I means a diversity index. It says that, the original fieldmore » equation to be searched for a given field description is that one corresponding to the associated group of fields, and not more, for the field being taken isolated. It introduces the meaning of parts enfolded in the whole through whole relativistic equations. There is a more primitive equation to be understood. Instead Maxwell equation this fourth light invariance interpretation is guiding us to a more basic equation describing a fields set {l_brace}A{sub {mu}I}{r_brace}. It will be entitled as Global Maxwell equation. Three steps are necessary for characterizing this Global Maxwell equation. The first one is to derive on abelian terms a generic expression for the fields set {l_brace}A{sub {mu}I}{r_brace}. Further, show the diversity between these associated fields. Prove that every field carries a different quantum number (spin, mass, charges; C, P, T, CPT). The third one is on the photon singularity. Being the light invariance porter, it should be distinguished from others fields. This is done through the group gauge directive symmetry and Noether current. A Global Lorentz force complements the Global Maxwell by introducing three types of force. The first one generalizes the usual Lorentz force while the last two introduce relationships between fields and masses and fields with fields. A Physics of Light is derived. Based on such interpretation relating fields with same Lorentz nature, the electromagnetism is enlarged. The electromagnetic phenomena is not more restricted to Maxwell and electric charge. It englobes Maxwell and produces new types of electromagnetic fields and sectors. It centers the photon at its origin, new aspects as photonic charges and selfinteracting photons are obtained. As a case of this new electromagnetic spectrum one can take the set {l_brace}{gamma}Z{sup 0},W{sup {+-}}{r_brace}. It provides an electromagnetism involving photonic, massive, neutral, electric charged sectors which may antecede the electroweak unification.« less

A numerical study of microparticle acoustophoresis driven by acoustic radiation forces and streaming-induced drag forces.

PubMed

Muller, Peter Barkholt; Barnkob, Rune; Jensen, Mads Jakob Herring; Bruus, Henrik

2012-11-21

We present a numerical study of the transient acoustophoretic motion of microparticles suspended in a liquid-filled microchannel and driven by the acoustic forces arising from an imposed standing ultrasound wave: the acoustic radiation force from the scattering of sound waves on the particles and the Stokes drag force from the induced acoustic streaming flow. These forces are calculated numerically in two steps. First, the thermoacoustic equations are solved to first order in the imposed ultrasound field taking into account the micrometer-thin but crucial thermoviscous boundary layer near the rigid walls. Second, the products of the resulting first-order fields are used as source terms in the time-averaged second-order equations, from which the net acoustic forces acting on the particles are determined. The resulting acoustophoretic particle velocities are quantified for experimentally relevant parameters using a numerical particle-tracking scheme. The model shows the transition in the acoustophoretic particle motion from being dominated by streaming-induced drag to being dominated by radiation forces as a function of particle size, channel geometry, and material properties.

A Job-Oriented Reading Program for the Air Force: Development and Field Evaluation.

DTIC Science & Technology

1977-05-01

spent in a conventional classroom setting, working on word power and phonics. At the end of the week, a diagnostic test is administered and the...and " soft " systems procedures in the Air Force. 3. The candidate career fields should have a large number of job incumbents, and be well represented...written information on page 47, where does the integral brake system obtain braking power ?". For an example of a complete Narrative worksheet, see Figure

Level set method for image segmentation based on moment competition

NASA Astrophysics Data System (ADS)

Min, Hai; Wang, Xiao-Feng; Huang, De-Shuang; Jin, Jing; Wang, Hong-Zhi; Li, Hai

2015-05-01

We propose a level set method for image segmentation which introduces the moment competition and weakly supervised information into the energy functional construction. Different from the region-based level set methods which use force competition, the moment competition is adopted to drive the contour evolution. Here, a so-called three-point labeling scheme is proposed to manually label three independent points (weakly supervised information) on the image. Then the intensity differences between the three points and the unlabeled pixels are used to construct the force arms for each image pixel. The corresponding force is generated from the global statistical information of a region-based method and weighted by the force arm. As a result, the moment can be constructed and incorporated into the energy functional to drive the evolving contour to approach the object boundary. In our method, the force arm can take full advantage of the three-point labeling scheme to constrain the moment competition. Additionally, the global statistical information and weakly supervised information are successfully integrated, which makes the proposed method more robust than traditional methods for initial contour placement and parameter setting. Experimental results with performance analysis also show the superiority of the proposed method on segmenting different types of complicated images, such as noisy images, three-phase images, images with intensity inhomogeneity, and texture images.

Global sensitivity analysis in wind energy assessment

NASA Astrophysics Data System (ADS)

Tsvetkova, O.; Ouarda, T. B.

2012-12-01

Wind energy is one of the most promising renewable energy sources. Nevertheless, it is not yet a common source of energy, although there is enough wind potential to supply world's energy demand. One of the most prominent obstacles on the way of employing wind energy is the uncertainty associated with wind energy assessment. Global sensitivity analysis (SA) studies how the variation of input parameters in an abstract model effects the variation of the variable of interest or the output variable. It also provides ways to calculate explicit measures of importance of input variables (first order and total effect sensitivity indices) in regard to influence on the variation of the output variable. Two methods of determining the above mentioned indices were applied and compared: the brute force method and the best practice estimation procedure In this study a methodology for conducting global SA of wind energy assessment at a planning stage is proposed. Three sampling strategies which are a part of SA procedure were compared: sampling based on Sobol' sequences (SBSS), Latin hypercube sampling (LHS) and pseudo-random sampling (PRS). A case study of Masdar City, a showcase of sustainable living in the UAE, is used to exemplify application of the proposed methodology. Sources of uncertainty in wind energy assessment are very diverse. In the case study the following were identified as uncertain input parameters: the Weibull shape parameter, the Weibull scale parameter, availability of a wind turbine, lifetime of a turbine, air density, electrical losses, blade losses, ineffective time losses. Ineffective time losses are defined as losses during the time when the actual wind speed is lower than the cut-in speed or higher than the cut-out speed. The output variable in the case study is the lifetime energy production. Most influential factors for lifetime energy production are identified with the ranking of the total effect sensitivity indices. The results of the present research show that the brute force method is best for wind assessment purpose, SBSS outperforms other sampling strategies in the majority of cases. The results indicate that the Weibull scale parameter, turbine lifetime and Weibull shape parameter are the three most influential variables in the case study setting. The following conclusions can be drawn from these results: 1) SBSS should be recommended for use in Monte Carlo experiments, 2) The brute force method should be recommended for conducting sensitivity analysis in wind resource assessment, and 3) Little variation in the Weibull scale causes significant variation in energy production. The presence of the two distribution parameters in the top three influential variables (the Weibull shape and scale) emphasizes the importance of accuracy of (a) choosing the distribution to model wind regime at a site and (b) estimating probability distribution parameters. This can be labeled as the most important conclusion of this research because it opens a field for further research, which the authors see could change the wind energy field tremendously.

Intelligent tuning method of PID parameters based on iterative learning control for atomic force microscopy.

PubMed

Liu, Hui; Li, Yingzi; Zhang, Yingxu; Chen, Yifu; Song, Zihang; Wang, Zhenyu; Zhang, Suoxin; Qian, Jianqiang

2018-01-01

Proportional-integral-derivative (PID) parameters play a vital role in the imaging process of an atomic force microscope (AFM). Traditional parameter tuning methods require a lot of manpower and it is difficult to set PID parameters in unattended working environments. In this manuscript, an intelligent tuning method of PID parameters based on iterative learning control is proposed to self-adjust PID parameters of the AFM according to the sample topography. This method gets enough information about the output signals of PID controller and tracking error, which will be used to calculate the proper PID parameters, by repeated line scanning until convergence before normal scanning to learn the topography. Subsequently, the appropriate PID parameters are obtained by fitting method and then applied to the normal scanning process. The feasibility of the method is demonstrated by the convergence analysis. Simulations and experimental results indicate that the proposed method can intelligently tune PID parameters of the AFM for imaging different topographies and thus achieve good tracking performance. Copyright © 2017 Elsevier Ltd. All rights reserved.

Electromagnetic Forces in a Hybrid Magnetic-Bearing Switched-Reluctance Motor

NASA Technical Reports Server (NTRS)

Morrison, Carlos R.; Siebert, Mark W.; Ho, Eric J.

2008-01-01

Analysis and experimental measurement of the electromagnetic force loads on the hybrid rotor in a novel hybrid magnetic-bearing switched-reluctance motor (MBSRM) have been performed. A MBSRM has the combined characteristics of a switched-reluctance motor and a magnetic bearing. The MBSRM discussed in this report has an eight-pole stator and a six-pole hybrid rotor, which is composed of circular and scalloped lamination segments. The hybrid rotor is levitated using only one set of four stator poles, while a second set of four stator poles imparts torque to the scalloped portion of the rotor, which is driven in a traditional switched reluctance manner by a processor. Static torque and radial force analysis were done for rotor poles that were oriented to achieve maximum and minimum radial force loads on the rotor. The objective is to assess whether simple one-dimensional magnetic circuit analysis is sufficient for preliminary evaluation of this machine, which may exhibit strong three-dimensional electromagnetic field behavior. Two magnetic circuit geometries, approximating the complex topology of the magnetic fields in and around the hybrid rotor, were employed in formulating the electromagnetic radial force equations. Reasonable agreement between the experimental and the theoretical radial force loads predictions was obtained with typical magnetic bearing derating factors applied to the predictions.

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.

Correlation of Descriptive Analysis and Instrumental Puncture Testing of Watermelon Cultivars.

PubMed

Shiu, J W; Slaughter, D C; Boyden, L E; Barrett, D M

2016-06-01

The textural properties of 5 seedless watermelon cultivars were assessed by descriptive analysis and the standard puncture test using a hollow probe with increased shearing properties. The use of descriptive analysis methodology was an effective means of quantifying watermelon sensory texture profiles for characterizing specific cultivars' characteristics. Of the 10 cultivars screened, 71% of the variation in the sensory attributes was measured using the 1st 2 principal components. Pairwise correlation of the hollow puncture probe and sensory parameters determined that initial slope, maximum force, and work after maximum force measurements all correlated well to the sensory attributes crisp and firm. These findings confirm that maximum force correlates well with not only firmness in watermelon, but crispness as well. The initial slope parameter also captures the sensory crispness of watermelon, but is not as practical to measure in the field as maximum force. The work after maximum force parameter is thought to reflect cellular arrangement and membrane integrity that in turn impact sensory firmness and crispness. Watermelon cultivar types were correctly predicted by puncture test measurements in heart tissue 87% of the time, although descriptive analysis was correct 54% of the time. © 2016 Institute of Food Technologists®

Technology’s present situation and the development prospects of energy efficiency monitoring as well as performance testing & analysis for process flow compressors

NASA Astrophysics Data System (ADS)

Li, L.; Zhao, Y.; Wang, L.; Yang, Q.; Liu, G.; Tang, B.; Xiao, J.

2017-08-01

In this paper, the background of performance testing of in-service process flow compressors set in user field are introduced, the main technique barriers faced in the field test are summarized, and the factors that result in real efficiencies of most process flow compressors being lower than the guaranteed by manufacturer are analysed. The authors investigated the present operational situation of process flow compressors in China and found that low efficiency operation of flow compressors is because the compressed gas is generally forced to flow back into the inlet pipe for adapting to the process parameters variety. For example, the anti-surge valve is always opened for centrifugal compressor. To improve the operation efficiency of process compressors the energy efficiency monitoring technology was overviewed and some suggestions are proposed in the paper, which is the basis of research on energy efficiency evaluation and/or labelling of process compressors.

The application of the electrodynamic separator in minerals beneficiation

NASA Astrophysics Data System (ADS)

Skowron, M.; Syrek, P.; Surowiak, A.

2017-05-01

The aim of presented paper is elaboration of methodology of upgrading natural minerals in example of chalcocite and bornite sample. The results were obtained by means of laboratory drum separator. This device operates in accordance to properties of materials, which in this case was electrical conductivity. The study contains the analysis of the forces occurring inside of electrodynamic separator chamber, that act on the particles of various electrical properties. Both, the potential and electric field strength distributions were calculated, with set of separators setpoints. Theoretical analysis influenced on separator parameters, and hence impacted the empirical results too. Next, the authors conducted empirical research on chalcocite and bornite beneficiation by means of electrodynamic separation. The results of this process were shown graphically in form of upgrading curves of chalcocite considering elementary copper and lead.

Minimal physical requirements for crystal growth self-poisoning

DOE PAGES

Whitelam, Stephen; Dahal, Yuba Raj; Schmit, Jeremy D.

2016-02-10

Self-poisoning is a kinetic trap that can impair or prevent crystal growth in a wide variety of physical settings. In this paper, we use dynamic mean-field theory and computer simulation to argue that poisoning is ubiquitous because its emergence requires only the notion that a molecule can bind in two (or more) ways to a crystal; that those ways are not energetically equivalent; and that the associated binding events occur with sufficiently unequal probability. If these conditions are met then the steady-state growth rate is in general a non-monotonic function of the thermodynamic driving force for crystal growth, which ismore » the characteristic of poisoning. Finally, our results also indicate that relatively small changes of system parameters could be used to induce recovery from poisoning.« less

Identification of Arbitrary Zonation in Groundwater Parameters using the Level Set Method and a Parallel Genetic Algorithm

NASA Astrophysics Data System (ADS)

Lei, H.; Lu, Z.; Vesselinov, V. V.; Ye, M.

2017-12-01

Simultaneous identification of both the zonation structure of aquifer heterogeneity and the hydrogeological parameters associated with these zones is challenging, especially for complex subsurface heterogeneity fields. In this study, a new approach, based on the combination of the level set method and a parallel genetic algorithm is proposed. Starting with an initial guess for the zonation field (including both zonation structure and the hydraulic properties of each zone), the level set method ensures that material interfaces are evolved through the inverse process such that the total residual between the simulated and observed state variables (hydraulic head) always decreases, which means that the inversion result depends on the initial guess field and the minimization process might fail if it encounters a local minimum. To find the global minimum, the genetic algorithm (GA) is utilized to explore the parameters that define initial guess fields, and the minimal total residual corresponding to each initial guess field is considered as the fitness function value in the GA. Due to the expensive evaluation of the fitness function, a parallel GA is adapted in combination with a simulated annealing algorithm. The new approach has been applied to several synthetic cases in both steady-state and transient flow fields, including a case with real flow conditions at the chromium contaminant site at the Los Alamos National Laboratory. The results show that this approach is capable of identifying the arbitrary zonation structures of aquifer heterogeneity and the hydrogeological parameters associated with these zones effectively.

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.

Distinct findings from the steady-state analysis of a microbial model with time-invariant or seasonal driving forces

NASA Astrophysics Data System (ADS)

Wang, G.; Mayes, M. A.

2017-12-01

Microbially-explicit soil organic matter (SOM) decomposition models are thought to be more biologically realistic than conventional models. Current testing or evaluation of microbial models majorly uses steady-state analysis with time-invariant forces (i.e., soil temperature, moisture and litter input). The findings from such simplified analyses are assumed to be capable of representing the model responses in field soil conditions with seasonal driving forces. Here we show that the steady-state modeling results with seasonal forces may result in distinct findings from the simulations with time-invariant forcing data. We evaluate the response of soil organic C (SOC) to litter addition (L+) in a subtropical pine forest using the calibrated Microbial-ENzyme Decomposition (MEND) model. We implemented two sets of modeling analyses, with each set including two scenarios, i.e., control (CR) vs. litter-addition (L+). The first set (Set1) uses fixed soil temperature and moisture, and constant litter input under Scenario CR vs. increased constant litter input under Scenario L+. The second set (Set2) employs hourly soil temperature and moisture and monthly litter input under Scenario CR. Under Scenario L+ of Set2, A logistic function with an upper plateau represents the increasing trend of litter input to SOM. We conduct long-term simulations to ensure that the models reach steady-states for Set1 or dynamic equilibrium for Set2. Litter addition of Set2 causes an increase of SOC by 29%. However, the steady-state SOC pool sizes of Set1 would not respond to L+ as long as the chemical composition of litter remained the same. Our results indicate the necessity to implement dynamic model simulations with seasonal forcing data, which could lead to modeling results qualitatively different from the steady-state analysis with time-invariant forcing data.

The effects of magnetic fields and protostellar feedback on low-mass cluster formation

NASA Astrophysics Data System (ADS)

Cunningham, Andrew J.; Krumholz, Mark R.; McKee, Christopher F.; Klein, Richard I.

2018-05-01

We present a large suite of simulations of the formation of low-mass star clusters. Our simulations include an extensive set of physical processes - magnetohydrodynamics, radiative transfer, and protostellar outflows - and span a wide range of virial parameters and magnetic field strengths. Comparing the outcomes of our simulations to observations, we find that simulations remaining close to virial balance throughout their history produce star formation efficiencies and initial mass function (IMF) peaks that are stable in time and in reasonable agreement with observations. Our results indicate that small-scale dissipation effects near the protostellar surface provide a feedback loop for stabilizing the star formation efficiency. This is true regardless of whether the balance is maintained by input of energy from large-scale forcing or by strong magnetic fields that inhibit collapse. In contrast, simulations that leave virial balance and undergo runaway collapse form stars too efficiently and produce an IMF that becomes increasingly top heavy with time. In all cases, we find that the competition between magnetic flux advection towards the protostar and outward advection due to magnetic interchange instabilities, and the competition between turbulent amplification and reconnection close to newly formed protostars renders the local magnetic field structure insensitive to the strength of the large-scale field, ensuring that radiation is always more important than magnetic support in setting the fragmentation scale and thus the IMF peak mass. The statistics of multiple stellar systems are similarly insensitive to variations in the initial conditions and generally agree with observations within the range of statistical uncertainty.

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.

Field data analysis of boar semen quality.

PubMed

Broekhuijse, M L W J; Feitsma, H; Gadella, B M

2011-09-01

This contribution provides an overview of approaches to correlate sow fertility data with boar semen quality characteristics. Large data sets of fertility data and ejaculate data are more suitable to analyse effects of semen quality characteristics on field fertility. Variation in fertility in sows is large. The effect of semen factors is relatively small and therefore impossible to find in smaller data sets. Large data sets allow for statistical corrections on both sow- and boar-related parameters. Remaining sow fertility variation can then be assigned to semen quality parameters, which is of huge interest to AI (artificial insemination) companies. Previous studies of Varkens KI Nederland to find the contribution to field fertility of (i) the number of sperm cells in an insemination dose, (ii) the sperm motility and morphological defects and (iii) the age of semen at the moment of insemination are discussed in context of the possibility to apply such knowledge to select boars on the basis of their sperm parameters for AI purposes. © 2011 Blackwell Verlag GmbH.

Mixed convection of magnetohydrodynamic nanofluids inside microtubes at constant wall temperature

NASA Astrophysics Data System (ADS)

Moshizi, S. A.; Zamani, M.; Hosseini, S. J.; Malvandi, A.

2017-05-01

Laminar fully developed mixed convection of magnetohydrodynamic nanofluids inside microtubes at a constant wall temperature (CWT) under the effects of a variable directional magnetic field is investigated numerically. Nanoparticles are assumed to have slip velocities relative to the base fluid owing to thermophoretic diffusion (temperature gradient driven force) and Brownian diffusion (concentration gradient driven force). The no-slip boundary condition is avoided at the fluid-solid mixture to assess the non-equilibrium region at the fluid-solid interface. A scale analysis is performed to estimate the relative significance of the pertaining parameters that should be included in the governing equations. After the effects of pertinent parameters on the pressure loss and heat transfer enhancement were considered, the figure of merit (FoM) is employed to evaluate and optimize the thermal performance of heat exchange equipment. The results indicate the optimum thermal performance is obtained when the thermophoresis overwhelms the Brownian diffusion, which is for larger nanoparticles. This enhancement boosts when the buoyancy force increases. In addition, increasing the magnetic field strength and slippage at the fluid-solid interface enhances the thermal performance.

Hydrodynamic interactions induce movement against an external load in a ratchet dimer Brownian motor.

PubMed

Fornés, José A

2010-01-15

We use the Brownian dynamics with hydrodynamic interactions simulation in order to describe the movement of a elastically coupled dimer Brownian motor in a ratchet potential. The only external forces considered in our system were the load, the random thermal noise and an unbiased thermal fluctuation. For a given set of parameters we observe direct movement against the load force if hydrodynamic interactions were considered.

Unknown loads affect force production capacity in early phases of bench press throws.

PubMed

Hernández Davó, J L; Sabido Solana, R; Sarabia Marínm, J M; Sánchez Martos, Á; Moya Ramón, M

2015-10-01

Explosive strength training aims to improve force generation in early phases of movement due to its importance in sport performance. The present study examined the influence of lack of knowledge about the load lifted in explosive parameters during bench press throws. Thirteen healthy young men (22.8±2.0 years) participated in the study. Participants performed bench press throws with three different loads (30, 50 and 70% of 1 repetition maximum) in two different conditions (known and unknown loads). In unknown condition, loads were changed within sets in each repetition and participants did not know the load, whereas in known condition the load did not change within sets and participants had knowledge about the load lifted. Results of repeated-measures ANOVA revealed that unknown conditions involves higher power in the first 30, 50, 100 and 150 ms with the three loads, higher values of ratio of force development in those first instants, and differences in time to reach maximal rate of force development with 50 and 70% of 1 repetition maximum. This study showed that unknown conditions elicit higher values of explosive parameters in early phases of bench press throws, thereby this kind of methodology could be considered in explosive strength training.

Design Optimisation of a Magnetic Field Based Soft Tactile Sensor

PubMed Central

Raske, Nicholas; Kow, Junwai; Alazmani, Ali; Ghajari, Mazdak; Culmer, Peter; Hewson, Robert

2017-01-01

This paper investigates the design optimisation of a magnetic field based soft tactile sensor, comprised of a magnet and Hall effect module separated by an elastomer. The aim was to minimise sensitivity of the output force with respect to the input magnetic field; this was achieved by varying the geometry and material properties. Finite element simulations determined the magnetic field and structural behaviour under load. Genetic programming produced phenomenological expressions describing these responses. Optimisation studies constrained by a measurable force and stable loading conditions were conducted; these produced Pareto sets of designs from which the optimal sensor characteristics were selected. The optimisation demonstrated a compromise between sensitivity and the measurable force, a fabricated version of the optimised sensor validated the improvements made using this methodology. The approach presented can be applied in general for optimising soft tactile sensor designs over a range of applications and sensing modes. PMID:29099787

Fluorosilicone and silicone o-ring aging study.

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

Bernstein, Robert; Gillen, Kenneth T.

2007-10-01

Fluorosilicone o-ring aging studies were performed. These studies examined the compressive force loss of fluorosilicone o-rings at accelerated (elevated) temperatures and were then used to make predictions about force loss at room temperature. The results were non-Arrhenius with evidence for a lowering in Arrhenius activation energies as the aging temperature was reduced. The compression set of these fluorosilicone o-rings was found to have a reasonably linear correlation with the force loss. The aging predictions based on using the observed curvature of the Arrhenius aging plots were validated by field aged o-rings that yielded degradation values reasonably close to the predictions.more » Compression set studies of silicone o-rings from a previous study resulted in good correlation to the force loss predictions for the fluorosilicone o-rings from this study. This resulted in a preliminary conclusion that an approximately linear correlation exists between compression set and force decay values for typical fluorosilicone and silicone materials, and that the two materials age at similar rates at low temperatures. Interestingly, because of the observed curvature of the Arrhenius plots available from longer-term, lower temperature accelerated exposures, both materials had faster force decay curves (and correspondingly faster buildup of compression set) at room temperature than anticipated from typical high-temperature exposures. A brief study on heavily filled conducting silicone o-rings resulted in data that deviated from the linear relationship, implying that a degree of caution must be exercised about any general statement relating force decay and compression set.« less

Binding preference of carbon nanotube over proline-rich motif ligand on SH3-domain: a comparison with different force fields.

PubMed

Shi, Biyun; Zuo, Guanghong; Xiu, Peng; Zhou, Ruhong

2013-04-04

With the widespread applications of nanomaterials such as carbon nanotubes, there is a growing concern on the biosafety of these engineered nanoparticles, in particular their interactions with proteins. In molecular simulations of nanoparticle-protein interactions, the choice of empirical parameters (force fields) plays a decisive role, and thus is of great importance and should be examined carefully before wider applications. Here we compare three commonly used force fields, CHARMM, OPLSAA, and AMBER in study of the competitive binding of a single wall carbon nanotube (SWCNT) with a native proline-rich motif (PRM) ligand on its target protein SH3 domain, a ubiquitous protein-protein interaction mediator involved in signaling and regulatory pathways. We find that the SWCNT displays a general preference over the PRM in binding with SH3 domain in all the three force fields examined, although the degree of preference can be somewhat different, with the AMBER force field showing the highest preference. The SWCNT prevents the ligand from reaching its native binding pocket by (i) occupying the binding pocket directly, and (ii) binding with the ligand itself and then being trapped together onto some off-sites. The π-π stacking interactions between the SWCNT and aromatic residues are found to play a significant role in its binding to the SH3 domain in all the three force fields. Further analyses show that even the SWCNT-ligand binding can also be relatively more stable than the native ligand-protein binding, indicating a serious potential disruption to the protein SH3 function.

Load estimation from photoelastic fringe patterns under combined normal and shear forces

NASA Astrophysics Data System (ADS)

Dubey, V. N.; Grewal, G. S.

2009-08-01

Recently there has been some spurt of interests to use photoelastic materials for sensing applications. This has been successfully applied for designing a number of signal-based sensors, however, there have been limited efforts to design image-based sensors on photoelasticity which can have wider applications in term of actual loading and visualisation. The main difficulty in achieving this is the infinite loading conditions that may generate same image on the material surface. This, however, can be useful for known loading situations as this can provide dynamic and actual conditions of loading in real time. This is particularly useful for separating components of forces in and out of the loading plane. One such application is the separation of normal and shear forces acting on the plantar surface of foot of diabetic patients for predicting ulceration. In our earlier work we have used neural networks to extract normal force information from the fringe patterns using image intensity. This paper considers geometric and various other statistical parameters in addition to the image intensity to extract normal as well as shear force information from the fringe pattern in a controlled experimental environment. The results of neural network output with the above parameters and their combinations are compared and discussed. The aim is to generalise the technique for a range of loading conditions that can be exploited for whole-field load visualisation and sensing applications in biomedical field.

Wheelchair Propulsion Biomechanics in Junior Basketball Players: A Method for the Evaluation of the Efficacy of a Specific Training Program

PubMed Central

Bergamini, Elena; Morelli, Francesca; Marchetti, Flavia; Vannozzi, Giuseppe; Polidori, Lorenzo; Paradisi, Francesco; Traballesi, Marco; Cappozzo, Aurelio

2015-01-01

As participation in wheelchair sports increases, the need of quantitative assessment of biomechanical performance indicators and of sports- and population-specific training protocols has become central. The present study focuses on junior wheelchair basketball and aims at (i) proposing a method to identify biomechanical performance indicators of wheelchair propulsion using an instrumented in-field test and (ii) developing a training program specific for the considered population and assessing its efficacy using the proposed method. Twelve athletes (10 M, 2 F, age = 17.1 ± 2.7 years, years of practice = 4.5 ± 1.8) equipped with wheelchair- and wrist-mounted inertial sensors performed a 20-metre sprint test. Biomechanical parameters related to propulsion timing, progression force, and coordination were estimated from the measured accelerations and used in a regression model where the time to complete the test was set as dependent variable. Force- and coordination-related parameters accounted for 80% of the dependent variable variance. Based on these results, a training program was designed and administered for three months to six of the athletes (the others acting as control group). The biomechanical indicators proved to be effective in providing additional information about the wheelchair propulsion technique with respect to the final test outcome and demonstrated the efficacy of the developed program. PMID:26543852

Experimental design approach to the process parameter optimization for laser welding of martensitic stainless steels in a constrained overlap configuration

NASA Astrophysics Data System (ADS)

Khan, M. M. A.; Romoli, L.; Fiaschi, M.; Dini, G.; Sarri, F.

2011-02-01

This paper presents an experimental design approach to process parameter optimization for the laser welding of martensitic AISI 416 and AISI 440FSe stainless steels in a constrained overlap configuration in which outer shell was 0.55 mm thick. To determine the optimal laser-welding parameters, a set of mathematical models were developed relating welding parameters to each of the weld characteristics. These were validated both statistically and experimentally. The quality criteria set for the weld to determine optimal parameters were the minimization of weld width and the maximization of weld penetration depth, resistance length and shearing force. Laser power and welding speed in the range 855-930 W and 4.50-4.65 m/min, respectively, with a fiber diameter of 300 μm were identified as the optimal set of process parameters. However, the laser power and welding speed can be reduced to 800-840 W and increased to 4.75-5.37 m/min, respectively, to obtain stronger and better welds.

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.

MHD Forced Convective Laminar Boundary Layer Flow from a Convectively Heated Moving Vertical Plate with Radiation and Transpiration Effect

PubMed Central

Uddin, Md. Jashim; Khan, Waqar A.; Ismail, A. I. Md.

2013-01-01

A two-dimensional steady forced convective flow of a Newtonian fluid past a convectively heated permeable vertically moving plate in the presence of a variable magnetic field and radiation effect has been investigated numerically. The plate moves either in assisting or opposing direction to the free stream. The plate and free stream velocities are considered to be proportional to whilst the magnetic field and mass transfer velocity are taken to be proportional to where is the distance along the plate from the leading edge of the plate. Instead of using existing similarity transformations, we use a linear group of transformations to transform the governing equations into similarity equations with relevant boundary conditions. Numerical solutions of the similarity equations are presented to show the effects of the controlling parameters on the dimensionless velocity, temperature and concentration profiles as well as on the friction factor, rate of heat and mass transfer. It is found that the rate of heat transfer elevates with the mass transfer velocity, convective heat transfer, Prandtl number, velocity ratio and the magnetic field parameters. It is also found that the rate of mass transfer enhances with the mass transfer velocity, velocity ratio, power law index and the Schmidt number, whilst it suppresses with the magnetic field parameter. Our results are compared with the results existing in the open literature. The comparisons are satisfactory. PMID:23741295

Concordance cosmology without dark energy

NASA Astrophysics Data System (ADS)

Rácz, Gábor; Dobos, László; Beck, Róbert; Szapudi, István; Csabai, István

2017-07-01

According to the separate universe conjecture, spherically symmetric sub-regions in an isotropic universe behave like mini-universes with their own cosmological parameters. This is an excellent approximation in both Newtonian and general relativistic theories. We estimate local expansion rates for a large number of such regions, and use a scale parameter calculated from the volume-averaged increments of local scale parameters at each time step in an otherwise standard cosmological N-body simulation. The particle mass, corresponding to a coarse graining scale, is an adjustable parameter. This mean field approximation neglects tidal forces and boundary effects, but it is the first step towards a non-perturbative statistical estimation of the effect of non-linear evolution of structure on the expansion rate. Using our algorithm, a simulation with an initial Ωm = 1 Einstein-de Sitter setting closely tracks the expansion and structure growth history of the Λ cold dark matter (ΛCDM) cosmology. Due to small but characteristic differences, our model can be distinguished from the ΛCDM model by future precision observations. Moreover, our model can resolve the emerging tension between local Hubble constant measurements and the Planck best-fitting cosmology. Further improvements to the simulation are necessary to investigate light propagation and confirm full consistency with cosmic microwave background observations.

Application of physical parameter identification to finite-element models

NASA Technical Reports Server (NTRS)

Bronowicki, Allen J.; Lukich, Michael S.; Kuritz, Steven P.

1987-01-01

The time domain parameter identification method described previously is applied to TRW's Large Space Structure Truss Experiment. Only control sensors and actuators are employed in the test procedure. The fit of the linear structural model to the test data is improved by more than an order of magnitude using a physically reasonable parameter set. The electro-magnetic control actuators are found to contribute significant damping due to a combination of eddy current and back electro-motive force (EMF) effects. Uncertainties in both estimated physical parameters and modal behavior variables are given.

Dynamic levitation performance of Gd-Ba-Cu-O and Y-Ba-Cu-O bulk superconductors under a varying external magnetic field

NASA Astrophysics Data System (ADS)

Liao, Hengpei; Zheng, Jun; Jin, Liwei; Huang, Huan; Deng, Zigang; Shi, Yunhua; Zhou, Difan; Cardwell, David A.

2018-07-01

We report that the dynamic levitation force of bulk high temperature superconductors (HTS) in motion attenuates when exposed to an inhomogeneous magnetic field. This phenomenon has significant potential implications for the long-term stability and running performance of HTS in maglev applications. In order to suppress the attenuation of the levitation force associated with fluctuations in magnetic field, we compare the dynamic levitation performance of single grain Y-Ba-Cu-O (YBCO) and Gd-Ba-Cu-O (GdBCO) bulk superconductors with relatively high critical current densities. A bespoke HTS maglev dynamic measurement system (SCML-03) incorporating a rotating circular permanent magnet guideway was employed to simulate the movement of HTS in a varying magnetic field at different frequencies (i.e. speed of rotation). The attenuation of the levitation force during dynamic operation, which is key parameter for effective maglev operation, has been evaluated experimentally. It is found that GdBCO bulk superconductors that exhibit superior levitation force properties are more able to resist the attenuation of levitation force compared with YBCO bulk materials under the same operating conditions. This investigation indicates clearly that GdBCO bulk superconductors can play an important role in suppressing attenuation of the levitation force, therefore improving the long-term levitation performance under dynamic operating conditions. This result is potentially significant in the design and application of HTS in maglev systems.

Numerical investigation on properties of attack angle for an opposing jet thermal protection system

NASA Astrophysics Data System (ADS)

Lu, Hai-Bo; Liu, Wei-Qiang

2012-08-01

The three-dimensional Navier—Stokes equation and the k-in viscous model are used to simulate the attack angle characteristics of a hemisphere nose-tip with an opposing jet thermal protection system in supersonic flow conditions. The numerical method is validated by the relevant experiment. The flow field parameters, aerodynamic forces, and surface heat flux distributions for attack angles of 0°, 2°, 5°, 7°, and 10° are obtained. The detailed numerical results show that the cruise attack angle has a great influence on the flow field parameters, aerodynamic force, and surface heat flux distribution of the supersonic vehicle nose-tip with an opposing jet thermal protection system. When the attack angle reaches 10°, the heat flux on the windward generatrix is close to the maximal heat flux on the wall surface of the nose-tip without thermal protection system, thus the thermal protection has failed.

Particle motion around magnetized black holes: Preston-Poisson space-time

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

Konoplya, R. A.

We analyze the motion of massless and massive particles around black holes immersed in an asymptotically uniform magnetic field and surrounded by some mechanical structure, which provides the magnetic field. The space-time is described by the Preston-Poisson metric, which is the generalization of the well-known Ernst metric with a new parameter, tidal force, characterizing the surrounding structure. The Hamilton-Jacobi equations allow the separation of variables in the equatorial plane. The presence of a tidal force from the surroundings considerably changes the parameters of the test particle motion: it increases the radius of circular orbits of particles and increases the bindingmore » energy of massive particles going from a given circular orbit to the innermost stable orbit near the black hole. In addition, it increases the distance of the minimal approach, time delay, and bending angle for a ray of light propagating near the black hole.« less

Oil-water interfaces with surfactants: A systematic approach to determine coarse-grained model parameters

NASA Astrophysics Data System (ADS)

Vu, Tuan V.; Papavassiliou, Dimitrios V.

2018-05-01

In order to investigate the interfacial region between oil and water with the presence of surfactants using coarse-grained computations, both the interaction between different components of the system and the number of surfactant molecules present at the interface play an important role. However, in many prior studies, the amount of surfactants used was chosen rather arbitrarily. In this work, a systematic approach to develop coarse-grained models for anionic surfactants (such as sodium dodecyl sulfate) and nonionic surfactants (such as octaethylene glycol monododecyl ether) in oil-water interfaces is presented. The key is to place the theoretically calculated number of surfactant molecules on the interface at the critical micelle concentration. Based on this approach, the molecular description of surfactants and the effects of various interaction parameters on the interfacial tension are investigated. The results indicate that the interfacial tension is affected mostly by the head-water and tail-oil interaction. Even though the procedure presented herein is used with dissipative particle dynamics models, it can be applied for other coarse-grained methods to obtain the appropriate set of parameters (or force fields) to describe the surfactant behavior on the oil-water interface.

Tug of war of molecular motors: the effects of uneven load sharing

NASA Astrophysics Data System (ADS)

Bouzat, Sebastián; Falo, Fernando

2011-12-01

We analyze theoretically the problem of cargo transport along microtubules by motors of two species with opposite polarities. We consider two different one-dimensional models previously developed in the literature: a quite widespread model which assumes equal force sharing, here referred to as the mean field model (MFM), and a stochastic model (SM) which considers individual motor-cargo links. We find that in generic situations, the MFM predicts larger cargo mean velocity, smaller mean run time and less frequent reversions than the SM. These phenomena are found to be the consequences of the load sharing assumptions and can be interpreted in terms of the probabilities of the different motility states. We also explore the influence of the viscosity in both models and the role of the stiffness of the motor-cargo links within the SM. Our results show that the mean cargo velocity is independent of the stiffness, while the mean run time decreases with such a parameter. We explore the case of symmetric forward and backward motors considering kinesin-1 parameters, and the problem of transport by kinesin-1 and cytoplasmic dyneins considering two different sets of parameters previously proposed for dyneins.

The nonlinear differential equations governing a hierarchy of self-exciting coupled Faraday-disk homopolar dynamos

NASA Astrophysics Data System (ADS)

Hide, Raymond

1997-02-01

This paper discusses the derivation of the autonomous sets of dimensionless nonlinear ordinary differential equations (ODE's) that govern the behaviour of a hierarchy of related electro-mechanical self-exciting Faraday-disk homopolar dynamo systems driven by steady mechanical couples. Each system comprises N interacting units which could be arranged in a ring or lattice. Within each unit and connected in parallel or in series with the coil are electric motors driven into motion by the dynamo, all having linear characteristics, so that nonlinearity arises entirely through the coupling between components. By introducing simple extra terms into the equations it is possible to represent biasing effects arising from impressed electromotive forces due to thermoelectric or chemical processes and from the presence of ambient magnetic fields. Dissipation in the system is due not only to ohmic heating but also to mechanical friction in the disk and the motors, with the latter agency, no matter how weak, playing an unexpectedly crucial rôle in the production of régimes of chaotic behaviour. This has already been demonstrated in recent work on a case of a single unit incorporating just one series motor, which is governed by a novel autonomous set of nonlinear ODE's with three time-dependent variables and four control parameters. It will be of mathematical as well as geophysical and astrophysical interest to investigate systematically phase and amplitude locking and other types of behaviour in the more complicated cases that arise when N > 1, which can typically involve up to 6 N dependent variables and 19 N-5 control parameters. Even the simplest members of the hierarchy, with N as low as 1, 2 or 3, could prove useful as physically-realistic low-dimensional models in theoretical studies of fluctuating stellar and planetary magnetic fields. Geomagnetic polarity reversals could be affected by the presence of the Earth's solid metallic inner core, driven like an electric motor by currents generated by self-exciting magnetohydrodynamic (MHD) dynamo action involving motional induction associated with buoyancy-driven flow in the liquid metallic outer core. The study of biased disk dynamos could bear on the theory of the magnetic fields of natural systems where a significant background field is present (e.g., Galilean satellites of Jupiter) or when the action of motional induction is modified by electromotive forces produced by other mechanisms, such as thermoelectric processes, as in certain stars.

Effect of molecular environment on the vibrational dynamics of pyrimidine bases as analysed by NIS, optical spectroscopy and quantum mechanical force fields

NASA Astrophysics Data System (ADS)

Ghomi, M.; Aamouche, A.; Cadioli, B.; Berthier, G.; Grajcar, L.; Baron, M. H.

1997-06-01

A complete set of vibrational spectra, obtained from several spectroscopic techniques, i.e. neutron inelastic scattering (NIS), Raman scattering and infrared absorption (IR), has been used in order to assign the vibrational modes of pyrimidine bases (uracil, thymine, cytosine) and their N-deuterated species. The spectra of solid and aqueous samples allowed us to analyse the effects of hydrogen bonding in crystal and in solution. In a first step, to assign the observed vibrational modes, we have resorted to harmonic quantum mechanical force field, calculated at SCF + MP2 level using double-zeta 6-31G and D95V basis sets with non-standard exponents for d-orbital polarisation functions. In order to improve the agreement between the experimental results obtained in condensed phases and the calculated ones based on isolated molecules, the molecular force field has been scaled. In a second step, to estimate the effect of intermolecular interactions on the vibrational dynamics of pyrimidine bases, we have undertaken additional calculations with the density functional theory (DFT) method using B3LYP functionals and polarised 6-31G basis sets. Two theoretical models have been considered: 1. a uracil embedded in a dielectric continuum ( ɛ = 78), and 2. a uracil H-bonded to two water molecules (through N1 and N3 atoms).

Statistical field theory with constraints: Application to critical Casimir forces in the canonical ensemble.

PubMed

Gross, Markus; Gambassi, Andrea; Dietrich, S

2017-08-01

The effect of imposing a constraint on a fluctuating scalar order parameter field in a system of finite volume is studied within statistical field theory. The canonical ensemble, corresponding to a fixed total integrated order parameter (e.g., the total number of particles), is obtained as a special case of the theory. A perturbative expansion is developed which allows one to systematically determine the constraint-induced finite-volume corrections to the free energy and to correlation functions. In particular, we focus on the Landau-Ginzburg model in a film geometry (i.e., in a rectangular parallelepiped with a small aspect ratio) with periodic, Dirichlet, or Neumann boundary conditions in the transverse direction and periodic boundary conditions in the remaining, lateral directions. Within the expansion in terms of ε=4-d, where d is the spatial dimension of the bulk, the finite-size contribution to the free energy of the confined system and the associated critical Casimir force are calculated to leading order in ε and are compared to the corresponding expressions for an unconstrained (grand canonical) system. The constraint restricts the fluctuations within the system and it accordingly modifies the residual finite-size free energy. The resulting critical Casimir force is shown to depend on whether it is defined by assuming a fixed transverse area or a fixed total volume. In the former case, the constraint is typically found to significantly enhance the attractive character of the force as compared to the grand canonical case. In contrast to the grand canonical Casimir force, which, for supercritical temperatures, vanishes in the limit of thick films, in the canonical case with fixed transverse area the critical Casimir force attains for thick films a negative value for all boundary conditions studied here. Typically, the dependence of the critical Casimir force both on the temperaturelike and on the fieldlike scaling variables is different in the two ensembles.

Statistical field theory with constraints: Application to critical Casimir forces in the canonical ensemble

NASA Astrophysics Data System (ADS)

Gross, Markus; Gambassi, Andrea; Dietrich, S.

2017-08-01

The effect of imposing a constraint on a fluctuating scalar order parameter field in a system of finite volume is studied within statistical field theory. The canonical ensemble, corresponding to a fixed total integrated order parameter (e.g., the total number of particles), is obtained as a special case of the theory. A perturbative expansion is developed which allows one to systematically determine the constraint-induced finite-volume corrections to the free energy and to correlation functions. In particular, we focus on the Landau-Ginzburg model in a film geometry (i.e., in a rectangular parallelepiped with a small aspect ratio) with periodic, Dirichlet, or Neumann boundary conditions in the transverse direction and periodic boundary conditions in the remaining, lateral directions. Within the expansion in terms of ɛ =4 -d , where d is the spatial dimension of the bulk, the finite-size contribution to the free energy of the confined system and the associated critical Casimir force are calculated to leading order in ɛ and are compared to the corresponding expressions for an unconstrained (grand canonical) system. The constraint restricts the fluctuations within the system and it accordingly modifies the residual finite-size free energy. The resulting critical Casimir force is shown to depend on whether it is defined by assuming a fixed transverse area or a fixed total volume. In the former case, the constraint is typically found to significantly enhance the attractive character of the force as compared to the grand canonical case. In contrast to the grand canonical Casimir force, which, for supercritical temperatures, vanishes in the limit of thick films, in the canonical case with fixed transverse area the critical Casimir force attains for thick films a negative value for all boundary conditions studied here. Typically, the dependence of the critical Casimir force both on the temperaturelike and on the fieldlike scaling variables is different in the two ensembles.

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

Sensitivity of the Carolina Coastal Ocean Circulation to Open Boundary and Atmospheric Forcing

NASA Astrophysics Data System (ADS)

Liu, X.; Xie, L.; Pietrafesa, L.

2003-12-01

The ocean circulation on the continental shelf off the Carolina coast is characterized by a complex flow regime and temporal variability, which is influenced by atmospheric forcing, the Gulf Stream system, complex coastline and bathymetry, river discharge and tidal forcing. In this study, a triple-nested, HYbrid Coordinate Ocean Model (HYCOM) is used to simulate the coastal ocean circulation on the continental shelf off the Carolina coast and its interactions with the offshore large-scale ocean circulation system. The horizontal mesh size in the innermost domain was set to 1 km, whereas the outermost domain coincides with the near real-time 1/12­’ Atlantic HYCOM Nowcast/Forecast System operated at the Naval Research Laboratory. The intermediate domain uses a mesh size of 3 km. Atmospheric forcing fields for the Carolina coastal region are derived from the NOAA operational ETA model, the ECMWF reanalysis fields and NCEP/NCAR reanalysis fields. These forcing fields are derived at 0.8›¦, 1.125›¦ and 1.875›¦ resolutions, and at intervals of 6 hour, daily and monthly. The sensitivity of the model results to the spatial and temporal resolution of the atmospheric forcing fields is analyzed. To study the dependence of the model sensitivity on the model grid size, single-window simulations at resolutions of 1km, 3km and 9km are carried out using the same forcing fields that were applied to the nested system. Comparisons between the nested and the single domain simulation results will be presented.

Allied Forces. 1st Airborne Task Force. Field Order Number 1

DTIC Science & Technology

1944-08-05

will install and operate radio set SCR- 284 in a directed net. KfCS Div Arty station when installed. Initially 460th F.A. Bn will control. principal...oilly will be used. Food will be consumed from original containers and mess kits’will not be used until prop er mess gear washing facilities are

Generalized compliant motion primitive

NASA Technical Reports Server (NTRS)

Backes, Paul G. (Inventor)

1994-01-01

This invention relates to a general primitive for controlling a telerobot with a set of input parameters. The primitive includes a trajectory generator; a teleoperation sensor; a joint limit generator; a force setpoint generator; a dither function generator, which produces telerobot motion inputs in a common coordinate frame for simultaneous combination in sensor summers. Virtual return spring motion input is provided by a restoration spring subsystem. The novel features of this invention include use of a single general motion primitive at a remote site to permit the shared and supervisory control of the robot manipulator to perform tasks via a remotely transferred input parameter set.

Dynamic analysis of a hollow cylinder subject to a dual traveling force imposed on its inner surface

NASA Astrophysics Data System (ADS)

Lee, Sooyoung; Seok, Jongwon

2015-03-01

The dynamic behavior of a hollow cylinder under a dual traveling force applied to the inner surface is investigated in this study. The cylinder is constrained at both the top and bottom surfaces not to move in the length direction but free in other directions. And a dual force travels at a constant velocity along the length direction on the inner surface of the hollow cylinder. The resulting governing field equations and the associated boundary conditions are ruled by the general Hooke's law. Due to the nature of the field equations, proper adjoint system of equations and biorthogonality conditions were derived in a precise and detailed manner. To solve these field equations in this study, the method of separation of variable is used and the method of Fro¨benius is employed for the differential equations in the radial direction. Using the field equations, the eigenanalyses on both the original and its adjoint system were performed with great care, which results in the eigenfunction sets of both systems. The biorthogonality conditions were applied to the field equations to obtain the discretized equation for each mode. Using the solutions of the discretized equations that account for the boundary forcing terms, the critical speed for a dual traveling force for each mode could be computed.

Laboratory and Field Evaluation of Rapid Setting Cementitious Materials for Large Crater Repair

DTIC Science & Technology

2010-05-01

frame used within which to complete the repair was the current NATO standard of 4 hr. A total of 6 simulated craters were prepared, with each repair...Combat Command 129 Andrews Street Langley Air Force Base, VA 23665 ERDC TR-10-4 ii Abstract: Current practice for expedient runway repair...penalty. Numerous commercial products are available. A full-scale field test was conducted using rapid setting materials to repair simulated bomb craters

Information driving force and its application in agent-based modeling

NASA Astrophysics Data System (ADS)

Chen, Ting-Ting; Zheng, Bo; Li, Yan; Jiang, Xiong-Fei

2018-04-01

Exploring the scientific impact of online big-data has attracted much attention of researchers from different fields in recent years. Complex financial systems are typical open systems profoundly influenced by the external information. Based on the large-scale data in the public media and stock markets, we first define an information driving force, and analyze how it affects the complex financial system. The information driving force is observed to be asymmetric in the bull and bear market states. As an application, we then propose an agent-based model driven by the information driving force. Especially, all the key parameters are determined from the empirical analysis rather than from statistical fitting of the simulation results. With our model, both the stationary properties and non-stationary dynamic behaviors are simulated. Considering the mean-field effect of the external information, we also propose a few-body model to simulate the financial market in the laboratory.

Parametric study of an acoustic levitation system. [for thermophysical properties determination of nonmetal materials

NASA Technical Reports Server (NTRS)

Oran, W. A.; Berge, L. H.; Parker, H. W.

1980-01-01

The performance of an acoustic levitation system designed for the containerless processing of materials and consisting of a St. Clair generator and a reflector arranged in a six-axis configuration, is examined in order to define critical parameters of high-temperature systems and limitations of earth-based devices. The fields and forces along the axis of the system are measured and the forces are plotted versus body volume. It is found that for a range of shapes and sizes the levitation force is roughly proportional to body volume until the characteristic 'diameter' reaches a value of about lambda/2. A significant (i.e., factor of four) enhancement in the levitation force is obtained by curving the faces of the driver and reflector. In addition, the behavior of liquid materials in the acoustic fields is studied, and the radius at which the deformation of a levitated drop occurs is calculated.

Sensitivity-based virtual fields for the non-linear virtual fields method

NASA Astrophysics Data System (ADS)

Marek, Aleksander; Davis, Frances M.; Pierron, Fabrice

2017-09-01

The virtual fields method is an approach to inversely identify material parameters using full-field deformation data. In this manuscript, a new set of automatically-defined virtual fields for non-linear constitutive models has been proposed. These new sensitivity-based virtual fields reduce the influence of noise on the parameter identification. The sensitivity-based virtual fields were applied to a numerical example involving small strain plasticity; however, the general formulation derived for these virtual fields is applicable to any non-linear constitutive model. To quantify the improvement offered by these new virtual fields, they were compared with stiffness-based and manually defined virtual fields. The proposed sensitivity-based virtual fields were consistently able to identify plastic model parameters and outperform the stiffness-based and manually defined virtual fields when the data was corrupted by noise.

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

PubMed Central

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

2015-01-01

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

Parametrization of 2,2,2-trifluoroethanol based on the generalized AMBER force field provides realistic agreement between experimental and calculated properties of pure liquid as well as water-mixed solutions.

PubMed

Vymětal, Jiří; Vondrášek, Jiří

2014-09-04

We present a novel force field model of 2,2,2-trifluoroethanol (TFE) based on the generalized AMBER force field. The model was exhaustively parametrized to reproduce liquid-state properties of pure TFE, namely, density, enthalpy of vaporization, self-diffusion coefficient, and population of trans and gauche conformers. The model predicts excellently other liquid-state properties such as shear viscosity, thermal expansion coefficient, and isotropic compressibility. The resulting model describes unexpectedly well the state equation of the liquid region in the range of 100 K and 10 MPa. More importantly, the proposed TFE model was optimized for use in combination with the TIP4P/Ew and TIP4P/2005 water models. It does not manifest excessive aggregation, which is known for other models, and therefore, it is supposed to more realistically describe the behavior of TFE/water mixtures. This was demonstrated by means of the Kirkwood-Buff theory of solutions and reasonable agreement with experimental data. We explored a considerable part of the parameter space and systematically tested individual combinations of parameters for performance in combination with the TIP4P/Ew and TIP4P/2005 water models. We observed ambiguity in parameters describing pure liquid TFE; however, most of them failed for TFE/water mixtures. We clearly demonstrated the necessity for balanced TFE-TFE, TFE-water, and water-water interactions which can be acquired only by employing implicit polarization correction in the course of parametrization.

A detailed analysis of open-field habituation and behavioral and neurochemical antidepressant-like effects in postweaning enriched rats.

PubMed

Brenes, Juan C; Padilla, Michael; Fornaguera, Jaime

2009-01-30

Our previous work has shown that male Sprague-Dawley rats reared in social isolation, standard housing and environmental enrichment differ in their spontaneous open-field activity and in some neurobehavioral depressive-like parameters. Here, we extended this evidence by using a shorter postweaning rearing period (1 month) and including additional evaluations. First, in order to obtain a better characterization of the exploratory strategies among rearing conditions we analyzed in detail the spontaneous activity at the first minute and during the 10-min session. Second, we asked whether the changes in open-field activity were related with basal anxiety levels in the elevated plus-maze. Third, behavior in the forced-swimming test was analyzed and afterward, the tissue levels of hippocampal norepinephrine and serotonin were assessed. The possible relationship between neurotransmitters and forced-swimming behavior were explored through correlation analyses. We found that rearing conditions (i) differed on locomotor habituation and on sensory-motor exploration at the first minute and during the 10-min session without modifying the plus-maze behavior; (ii) affected differentially the grooming time, its sequential components, and the relationship between grooming and locomotor parameters; (iii) modified forced-swimming behavior and the hippocampal concentration of norepinephrine, serotonin, and its turnover; and (iv) produced different correlation patterns between both neurotransmitters and forced-swimming behaviors. Overall, environmental enrichment accelerated open-field habituation and led to behavioral and neurochemical antidepressant-like effects. In contract, isolation rearing strongly impaired habituation and simple information processing, but showed marginal effects on depressive-like behavior and on hippocampal neurochemistry. The current results suggest that differential rearing is not only a useful procedure to study behavioral plasticity or rigidity in response to early experience, but also to modeling some developmental protective or risk factors underlying depressive disorders.

Nondimensional Parameters and Equations for Nonlinear and Bifurcation Analyses of Thin Anisotropic Quasi-Shallow Shells

NASA Technical Reports Server (NTRS)

Nemeth, Michael P.

2010-01-01

A comprehensive development of nondimensional parameters and equations for nonlinear and bifurcations analyses of quasi-shallow shells, based on the Donnell-Mushtari-Vlasov theory for thin anisotropic shells, is presented. A complete set of field equations for geometrically imperfect shells is presented in terms general of lines-of-curvature coordinates. A systematic nondimensionalization of these equations is developed, several new nondimensional parameters are defined, and a comprehensive stress-function formulation is presented that includes variational principles for equilibrium and compatibility. Bifurcation analysis is applied to the nondimensional nonlinear field equations and a comprehensive set of bifurcation equations are presented. An extensive collection of tables and figures are presented that show the effects of lamina material properties and stacking sequence on the nondimensional parameters.

A mixed pseudospectral/finite difference method for a thermally driven fluid in a nonuniform gravitational field

NASA Technical Reports Server (NTRS)

Macaraeg, M. G.

1985-01-01

A numerical study of the steady, axisymmetric flow in a heated, rotating spherical shell is conducted to model the Atmospheric General Circulation Experiment (AGCE) proposed to run aboard a later Shuttle mission. The AGCE will consist of concentric rotating spheres confining a dielectric fluid. By imposing a dielectric field across the fluid a radial body force will be created. The numerical solution technique is based on the incompressible Navier-Stokes equations. In the method a pseudospectral technique is used in the latitudinal direction, and a second-order accurate finite difference scheme discretizes time and radial derivatives. This paper discusses the development and performance of this numerical scheme for the AGCE which has been modeled in the past only by pure FD formulations. In addition, previous models have not investigated the effect of using a dielectric force to simulate terrestrial gravity. The effect of this dielectric force on the flow field is investigated as well as a parameter study of varying rotation rates and boundary temperatures. Among the effects noted are the production of larger velocities and enhanced reversals of radial temperature gradients for a body force generated by the electric field.

Wind loads on flat plate photovoltaic array fields

NASA Technical Reports Server (NTRS)

Miller, R. D.; Zimmerman, D. K.

1981-01-01

The results of an experimental analysis (boundary layer wind tunnel test) of the aerodynamic forces resulting from winds acting on flat plate photovoltaic arrays are presented. Local pressure coefficient distributions and normal force coefficients on the arrays are shown and compared to theoretical results. Parameters that were varied when determining the aerodynamic forces included tilt angle, array separation, ground clearance, protective wind barriers, and the effect of the wind velocity profile. Recommended design wind forces and pressures are presented, which envelop the test results for winds perpendicular to the array's longitudinal axis. This wind direction produces the maximum wind loads on the arrays except at the array edge where oblique winds produce larger edge pressure loads. The arrays located at the outer boundary of an array field have a protective influence on the interior arrays of the field. A significant decrease of the array wind loads were recorded in the wind tunnel test on array panels located behind a fence and/or interior to the array field compared to the arrays on the boundary and unprotected from the wind. The magnitude of this decrease was the same whether caused by a fence or upwind arrays.

Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

PubMed Central

2011-01-01

We report a reparameterization of the glycosidic torsion χ of the Cornell et al. AMBER force field for RNA, χOL. The parameters remove destabilization of the anti region found in the ff99 force field and thus prevent formation of spurious ladder-like structural distortions in RNA simulations. They also improve the description of the syn region and the syn–anti balance as well as enhance MD simulations of various RNA structures. Although χOL can be combined with both ff99 and ff99bsc0, we recommend the latter. We do not recommend using χOL for B-DNA because it does not improve upon ff99bsc0 for canonical structures. However, it might be useful in simulations of DNA molecules containing syn nucleotides. Our parametrization is based on high-level QM calculations and differs from conventional parametrization approaches in that it incorporates some previously neglected solvation-related effects (which appear to be essential for obtaining correct anti/high-anti balance). Our χOL force field is compared with several previous glycosidic torsion parametrizations. PMID:21921995

Simplified TiO2 force fields for studies of its interaction with biomolecules

NASA Astrophysics Data System (ADS)

Luan, Binquan; Huynh, Tien; Zhou, Ruhong

2015-06-01

Engineered TiO2 nanoparticles have been routinely applied in nanotechnology, as well as in cosmetics and food industries. Despite active experimental studies intended to clarify TiO2's biological effects, including potential toxicity, the relation between experimentally inferred nanotoxicity and industry standards for safely applying nanoparticles remains somewhat ambiguous with justified concerns. Supplemental to experiments, molecular dynamics simulations have proven to be efficacious in investigating the molecular mechanism of a biological process occurring at nanoscale. In this article, to facilitate the nanotoxicity and nanomedicine research related to this important metal oxide, we provide a simplified force field, based on the original Matsui-Akaogi force field but compatible to the Lennard-Jones potentials normally used in modeling biomolecules, for simulating TiO2 nanoparticles interacting with biomolecules. The force field parameters were tested in simulating the bulk structure of TiO2, TiO2 nanoparticle-water interaction, as well as the adsorption of proteins on the TiO2 nanoparticle. We demonstrate that these simulation results are consistent with experimental data/observations. We expect that simulations will help to better understand the interaction between TiO2 and molecules.

Classification of singularities in the problem of motion of the Kovalevskaya top in a double force field

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

Ryabov, Pavel E; Kharlamov, Mikhail P

2012-02-28

The problem of motion of the Kovalevskaya top in a double force field is investigated (the integrable case of A.G. Reyman and M.A. Semenov-Tian-Shansky without a gyrostatic momentum). It is a completely integrable Hamiltonian system with three degrees of freedom not reducible to a family of systems with two degrees of freedom. The critical set of the integral map is studied. The critical subsystems and bifurcation diagrams are described. The classification of all nondegenerate critical points is given. The set of these points consists of equilibria (nondegenerate singularities of rank 0), of singular periodic motions (nondegenerate singularities of rank 1),more » and also of critical two-frequency motions (nondegenerate singularities of rank 2). Bibliography: 32 titles.« less

Biodegradation modelling of a dissolved gasoline plume applying independent laboratory and field parameters

NASA Astrophysics Data System (ADS)

Schirmer, Mario; Molson, John W.; Frind, Emil O.; Barker, James F.

2000-12-01

Biodegradation of organic contaminants in groundwater is a microscale process which is often observed on scales of 100s of metres or larger. Unfortunately, there are no known equivalent parameters for characterizing the biodegradation process at the macroscale as there are, for example, in the case of hydrodynamic dispersion. Zero- and first-order degradation rates estimated at the laboratory scale by model fitting generally overpredict the rate of biodegradation when applied to the field scale because limited electron acceptor availability and microbial growth are not considered. On the other hand, field-estimated zero- and first-order rates are often not suitable for predicting plume development because they may oversimplify or neglect several key field scale processes, phenomena and characteristics. This study uses the numerical model BIO3D to link the laboratory and field scales by applying laboratory-derived Monod kinetic degradation parameters to simulate a dissolved gasoline field experiment at the Canadian Forces Base (CFB) Borden. All input parameters were derived from independent laboratory and field measurements or taken from the literature a priori to the simulations. The simulated results match the experimental results reasonably well without model calibration. A sensitivity analysis on the most uncertain input parameters showed only a minor influence on the simulation results. Furthermore, it is shown that the flow field, the amount of electron acceptor (oxygen) available, and the Monod kinetic parameters have a significant influence on the simulated results. It is concluded that laboratory-derived Monod kinetic parameters can adequately describe field scale degradation, provided all controlling factors are incorporated in the field scale model. These factors include advective-dispersive transport of multiple contaminants and electron acceptors and large-scale spatial heterogeneities.

Optimization of Easy Atomic Force Microscope (ezAFM) Controls for Semiconductor Nanostructure Profiling

DTIC Science & Technology

2017-09-01

in the vertical (z) directions. There are several instruments controls like proportional, integral , and derivative (PID) gain as well as tip force...the PID control, where P stands for proportional gain, I stands for integral gain, and D stands for derivative gain. An additional parameter that...contributes to the scanned image quality is set point. Proportional gain is multiplied by the error to adjust controller output and integral gain sums

Three-Dimensional Muscle Architecture and Comprehensive Dynamic Properties of Rabbit Gastrocnemius, Plantaris and Soleus: Input for Simulation Studies

PubMed Central

Siebert, Tobias; Leichsenring, Kay; Rode, Christian; Wick, Carolin; Stutzig, Norman; Schubert, Harald; Blickhan, Reinhard; Böl, Markus

2015-01-01

The vastly increasing number of neuro-muscular simulation studies (with increasing numbers of muscles used per simulation) is in sharp contrast to a narrow database of necessary muscle parameters. Simulation results depend heavily on rough parameter estimates often obtained by scaling of one muscle parameter set. However, in vivo muscles differ in their individual properties and architecture. Here we provide a comprehensive dataset of dynamic (n = 6 per muscle) and geometric (three-dimensional architecture, n = 3 per muscle) muscle properties of the rabbit calf muscles gastrocnemius, plantaris, and soleus. For completeness we provide the dynamic muscle properties for further important shank muscles (flexor digitorum longus, extensor digitorum longus, and tibialis anterior; n = 1 per muscle). Maximum shortening velocity (normalized to optimal fiber length) of the gastrocnemius is about twice that of soleus, while plantaris showed an intermediate value. The force-velocity relation is similar for gastrocnemius and plantaris but is much more bent for the soleus. Although the muscles vary greatly in their three-dimensional architecture their mean pennation angle and normalized force-length relationships are almost similar. Forces of the muscles were enhanced in the isometric phase following stretching and were depressed following shortening compared to the corresponding isometric forces. While the enhancement was independent of the ramp velocity, the depression was inversely related to the ramp velocity. The lowest effect strength for soleus supports the idea that these effects adapt to muscle function. The careful acquisition of typical dynamical parameters (e.g. force-length and force-velocity relations, force elongation relations of passive components), enhancement and depression effects, and 3D muscle architecture of calf muscles provides valuable comprehensive datasets for e.g. simulations with neuro-muscular models, development of more realistic muscle models, or simulation of muscle packages. PMID:26114955

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields.

PubMed

Zhu, Wuming; Trickey, S B

2017-12-28

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li + , Be + , and B + , in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

Accurate and balanced anisotropic Gaussian type orbital basis sets for atoms in strong magnetic fields

NASA Astrophysics Data System (ADS)

Zhu, Wuming; Trickey, S. B.

2017-12-01

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic (B field) confinement. However, the best available a priori procedure for composing highly accurate AGTO sets for atoms in a strong B field [W. Zhu et al., Phys. Rev. A 90, 022504 (2014)] yields very large basis sets. Their size is problematical for use in any calculation with unfavorable computational cost scaling. Here we provide an alternative constructive procedure. It is based upon analysis of the underlying physics of atoms in B fields that allow identification of several principles for the construction of AGTO basis sets. Aided by numerical optimization and parameter fitting, followed by fine tuning of fitting parameters, we devise formulae for generating accurate AGTO basis sets in an arbitrary B field. For the hydrogen iso-electronic sequence, a set depends on B field strength, nuclear charge, and orbital quantum numbers. For multi-electron systems, the basis set formulae also include adjustment to account for orbital occupations. Tests of the new basis sets for atoms H through C (1 ≤ Z ≤ 6) and ions Li+, Be+, and B+, in a wide B field range (0 ≤ B ≤ 2000 a.u.), show an accuracy better than a few μhartree for single-electron systems and a few hundredths to a few mHs for multi-electron atoms. The relative errors are similar for different atoms and ions in a large B field range, from a few to a couple of tens of millionths, thereby confirming rather uniform accuracy across the nuclear charge Z and B field strength values. Residual basis set errors are two to three orders of magnitude smaller than the electronic correlation energies in multi-electron atoms, a signal of the usefulness of the new AGTO basis sets in correlated wavefunction or density functional calculations for atomic and molecular systems in an external strong B field.

A novel prediction method about single components of analog circuits based on complex field modeling.

PubMed

Zhou, Jingyu; Tian, Shulin; Yang, Chenglin

2014-01-01

Few researches pay attention to prediction about analog circuits. The few methods lack the correlation with circuit analysis during extracting and calculating features so that FI (fault indicator) calculation often lack rationality, thus affecting prognostic performance. To solve the above problem, this paper proposes a novel prediction method about single components of analog circuits based on complex field modeling. Aiming at the feature that faults of single components hold the largest number in analog circuits, the method starts with circuit structure, analyzes transfer function of circuits, and implements complex field modeling. Then, by an established parameter scanning model related to complex field, it analyzes the relationship between parameter variation and degeneration of single components in the model in order to obtain a more reasonable FI feature set via calculation. According to the obtained FI feature set, it establishes a novel model about degeneration trend of analog circuits' single components. At last, it uses particle filter (PF) to update parameters for the model and predicts remaining useful performance (RUP) of analog circuits' single components. Since calculation about the FI feature set is more reasonable, accuracy of prediction is improved to some extent. Finally, the foregoing conclusions are verified by experiments.

Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

PubMed Central

Tofoleanu, Florentina; Pickard, Frank C.; König, Gerhard; Huang, Jing; Damjanović, Ana; Baek, Minkyung; Seok, Chaok; Brooks, Bernard R.

2016-01-01

Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) with soft-core potentials and Bennett’s acceptance ratio (BAR) method based on a serial insertion scheme. We compared the results obtained with TI simulations with soft-core potentials and Hamiltonian replica exchange simulations with the serial insertion method combined with the BAR method. The results show that the difference between the two methods can be mainly attributed to the van der Waals free energies, suggesting that either the simulations used for TI or the simulations used for BAR, or both are not fully converged and the two sets of simulations may have sampled difference phase space regions. The penalty scores of force field parameters of the 10 guest molecules provided by CHARMM Generalized Force Field can be an indicator of the accuracy of binding free energy calculations. Among our submissions, the combination of docking and TI performed best, which yielded the root mean square deviation of 2.94 kcal/mol and an average unsigned error of 3.41 kcal/mol for the ten guest molecules. These values were best overall among all participants. However, our submissions had little correlation with experiments. PMID:27677749

Molecular dynamics force-field refinement against quasi-elastic neutron scattering data

DOE PAGES

Borreguero Calvo, Jose M.; Lynch, Vickie E.

2015-11-23

Quasi-elastic neutron scattering (QENS) is one of the experimental techniques of choice for probing the dynamics at length and time scales that are also in the realm of full-atom molecular dynamics (MD) simulations. This overlap enables extension of current fitting methods that use time-independent equilibrium measurements to new methods fitting against dynamics data. We present an algorithm that fits simulation-derived incoherent dynamical structure factors against QENS data probing the diffusive dynamics of the system. We showcase the difficulties inherent to this type of fitting problem, namely, the disparity between simulation and experiment environment, as well as limitations in the simulationmore » due to incomplete sampling of phase space. We discuss a methodology to overcome these difficulties and apply it to a set of full-atom MD simulations for the purpose of refining the force-field parameter governing the activation energy of methyl rotation in the octa-methyl polyhedral oligomeric silsesquioxane molecule. Our optimal simulated activation energy agrees with the experimentally derived value up to a 5% difference, well within experimental error. We believe the method will find applicability to other types of diffusive motions and other representation of the systems such as coarse-grain models where empirical fitting is essential. In addition, the refinement method can be extended to the coherent dynamic structure factor with no additional effort.« less

Millimeter wave sensor requirements for maritime small craft identification

NASA Astrophysics Data System (ADS)

Krapels, Keith; Driggers, Ronald G.; Garcia, Jose; Boettcher, Evelyn; Prather, Dennis; Schuetz, Chrisopher; Samluk, Jesse; Stein, Lee; Kiser, William; Visnansky, Andrew; Grata, Jeremy; Wikner, David; Harris, Russ

2009-09-01

Passive millimeter wave (mmW) imagers have improved in terms of resolution sensitivity and frame rate. Currently, the Office of Naval Research (ONR), along with the US Army Research, Development and Engineering Command, Communications Electronics Research Development and Engineering Center (RDECOM CERDEC) Night Vision and Electronic Sensor Directorate (NVESD), are investigating the current state-of-the-art of mmW imaging systems. The focus of this study was the performance of mmW imaging systems for the task of small watercraft / boat identification field performance. First mmW signatures were collected. This consisted of a set of eight small watercrafts; at 5 different aspects, during the daylight hours over a 48 hour period in the spring of 2008. Target characteristics were measured and characteristic dimension, signatures, and Root Sum Squared of Target's Temperature (RRSΔT) tabulated. Then an eight-alternative, forced choice (8AFC) human perception experiment was developed and conducted at NVESD. The ability of observers to discriminate between small watercraft was quantified. Next, the task difficulty criterion, V50, was quantified by applying this data to NVESD's target acquisition models using the Targeting Task Performance (TTP) metric. These parameters can be used to evaluate sensor field performance for Anti-Terrorism / Force Protection (AT/FP) and navigation tasks for the U.S. Navy, as well as for design and evaluation of imaging passive mmW sensors for both the U.S. Navy and U.S. Coast Guard.

A Particle Smoother with Sequential Importance Resampling for soil hydraulic parameter estimation: A lysimeter experiment

NASA Astrophysics Data System (ADS)

Montzka, Carsten; Hendricks Franssen, Harrie-Jan; Moradkhani, Hamid; Pütz, Thomas; Han, Xujun; Vereecken, Harry

2013-04-01

An adequate description of soil hydraulic properties is essential for a good performance of hydrological forecasts. So far, several studies showed that data assimilation could reduce the parameter uncertainty by considering soil moisture observations. However, these observations and also the model forcings were recorded with a specific measurement error. It seems a logical step to base state updating and parameter estimation on observations made at multiple time steps, in order to reduce the influence of outliers at single time steps given measurement errors and unknown model forcings. Such outliers could result in erroneous state estimation as well as inadequate parameters. This has been one of the reasons to use a smoothing technique as implemented for Bayesian data assimilation methods such as the Ensemble Kalman Filter (i.e. Ensemble Kalman Smoother). Recently, an ensemble-based smoother has been developed for state update with a SIR particle filter. However, this method has not been used for dual state-parameter estimation. In this contribution we present a Particle Smoother with sequentially smoothing of particle weights for state and parameter resampling within a time window as opposed to the single time step data assimilation used in filtering techniques. This can be seen as an intermediate variant between a parameter estimation technique using global optimization with estimation of single parameter sets valid for the whole period, and sequential Monte Carlo techniques with estimation of parameter sets evolving from one time step to another. The aims are i) to improve the forecast of evaporation and groundwater recharge by estimating hydraulic parameters, and ii) to reduce the impact of single erroneous model inputs/observations by a smoothing method. In order to validate the performance of the proposed method in a real world application, the experiment is conducted in a lysimeter environment.

Experimental study on copper cathode erosion rate and rotational velocity of magnetically driven arcs in a well-type cathode non-transferred plasma torch operating in air

NASA Astrophysics Data System (ADS)

Chau, S. W.; Hsu, K. L.; Lin, D. L.; Tzeng, C. C.

2007-04-01

The cathode erosion rate, arc root velocity and output power of a well-type cathode (WTC), non-transferred plasma torch operating in air are studied experimentally in this paper. An external solenoid to generate a magnetically driven arc and a circular swirler to produce a vortex flow structure are equipped in the studied torch system, which is designed to reduce the erosion rate at the cathode. A least square technique is applied to correlate the system parameters, i.e. current, axial magnetic field and mass flow rate, with the cathode erosion rate, arc root velocity and system power output. In the studied WTC torch system, the cathode erosion has a major thermal erosion component and a minor component due to the ion-bombardment effect. The cathode erosion increases with the increase of current due to the enhancement in both Joule heating and ion bombardment. The axial magnetic field can significantly reduce the cathode erosion by reducing the thermal loading of cathode materials at the arc root and improving the heat transfer to gas near the cathode. But, the rise in the mass flow rate leads to the deterioration of erosion, since the ion-bombardment effect prevails over the convective cooling at the cathode. The most dominant system parameter to influence the arc root velocity is the axial magnetic field, which is mainly contributed to the magnetic force driving the arc. The growth in current has a negative impact on increasing the arc root velocity, because the friction force acting at the spot due to a severe molten condition becomes the dominant component counteracting the magnetic force. The mass flow rate also suppresses the arc root velocity, as a result of which the arc root moves in the direction against that of the swirled working gas. All system parameters such as current, magnetic field and gas flow rate increase with the increase in the torch output power. The experimental evidences suggest that the axial magnetic field is the most important parameter to operate the straight-polarity WTC plasma torch at high output power with a limited cathode erosion rate. This emphasizes the importance of an external magnetic field on a WTC torch system for reducing the erosion at the cathode.

Parameter Estimation in Atmospheric Data Sets

NASA Technical Reports Server (NTRS)

Wenig, Mark; Colarco, Peter

2004-01-01

In this study the structure tensor technique is used to estimate dynamical parameters in atmospheric data sets. The structure tensor is a common tool for estimating motion in image sequences. This technique can be extended to estimate other dynamical parameters such as diffusion constants or exponential decay rates. A general mathematical framework was developed for the direct estimation of the physical parameters that govern the underlying processes from image sequences. This estimation technique can be adapted to the specific physical problem under investigation, so it can be used in a variety of applications in trace gas, aerosol, and cloud remote sensing. As a test scenario this technique will be applied to modeled dust data. In this case vertically integrated dust concentrations were used to derive wind information. Those results can be compared to the wind vector fields which served as input to the model. Based on this analysis, a method to compute atmospheric data parameter fields will be presented. .

The Role of the Upper Atmosphere for Dawn-Dusk and Interhemispheric Differences in the Coupled Magnetosphere-Ionosphere-Thermosphere System

NASA Astrophysics Data System (ADS)

Foerster, M.; Doornbos, E.; Haaland, S.

2016-12-01

Solar wind and IMF interaction with the geomagnetic field sets up a large-scale plasma circulation in the Earth's magnetosphere and the magnetically tightly connected ionosphere. The ionospheric ExB ion drift at polar latitudes accelerates the neutral gas as a nondivergent momentum source primarily in force balance with pressure gradients, while the neutral upper thermosphere circulation is essentially modified by apparent forces due to Earth's rotation (Coriolis and centrifugal forces) as well as advection and viscous forces. The apparent forces affect the dawn and dusk side asymmetrically, favouring a large dusk-side neutral wind vortex, while the non-dipolar portions of the Earth's magnetic field constitute significant hemispheric differences in magnetic flux and field configurations that lead to essential interhemispheric differences of the ion-neutral interaction. We present statistical studies of both the high-latitude ionospheric convection and the upper thermospheric circulation patterns based on measurements of the electron drift instrument (EDI) on board the Cluster satellites and by the accelerometer on board the CHAMP, GOCE, and Swarm spacecraft, respectively.

Visualization and analysis of vortex-turbine intersections in wind farms.

PubMed

Shafii, Sohail; Obermaier, Herald; Linn, Rodman; Koo, Eunmo; Hlawitschka, Mario; Garth, Christoph; Hamann, Bernd; Joy, Kenneth I

2013-09-01

Characterizing the interplay between the vortices and forces acting on a wind turbine's blades in a qualitative and quantitative way holds the potential for significantly improving large wind turbine design. This paper introduces an integrated pipeline for highly effective wind and force field analysis and visualization. We extract vortices induced by a turbine's rotation in a wind field, and characterize vortices in conjunction with numerically simulated forces on the blade surfaces as these vortices strike another turbine's blades downstream. The scientifically relevant issue to be studied is the relationship between the extracted, approximate locations on the blades where vortices strike the blades and the forces that exist in those locations. This integrated approach is used to detect and analyze turbulent flow that causes local impact on the wind turbine blade structure. The results that we present are based on analyzing the wind and force field data sets generated by numerical simulations, and allow domain scientists to relate vortex-blade interactions with power output loss in turbines and turbine life expectancy. Our methods have the potential to improve turbine design to save costs related to turbine operation and maintenance.

Embedding Circular Force-Free Flux Ropes in Potential Magnetic Fields

NASA Astrophysics Data System (ADS)

Titov, V. S.; Torok, T.; Mikic, Z.; Linker, J.

2013-12-01

We propose a method for constructing approximate force-free equilibria in active regions that locally have a potential bipolar-type magnetic field with a thin force-free flux rope embedded inside it. The flux rope has a circular-arc axis and circular cross-section in which the interior magnetic field is predominantly toroidal (axial). Its magnetic pressure is balanced outside by that of the poloidal (azimuthal) field created at the boundary by the electric current sheathing the flux rope. To facilitate the implementation of the method in our numerical magnetohydrodynamic (MHD) code, the entire solution is described in terms of the vector potential of the magnetic field. The parameters of the flux rope can be chosen so that a subsequent MHD relaxation of the constructed configuration under line-tied conditions at the boundary provides a numerically exact equilibrium. Such equilibria are an approximation for the magnetic configuration preceding solar eruptions, which can be triggered in our model by imposing suitable photospheric flows beneath the flux rope. The proposed method is a useful tool for constructing pre-eruption magnetic fields in data-driven simulations of solar active events. Research supported by NASA's Heliophysics Theory and LWS Programs, and NSF/SHINE and NSF/FESD.

Using atom interferometry to detect dark energy

NASA Astrophysics Data System (ADS)

Burrage, Clare; Copeland, Edmund J.

2016-04-01

We review the tantalising prospect that the first evidence for the dark energy driving the observed acceleration of the universe on giga-parsec scales may be found through metre scale laboratory-based atom interferometry experiments. To do that, we first introduce the idea that scalar fields could be responsible for dark energy and show that in order to be compatible with fifth force constraints, these fields must have a screening mechanism which hides their effects from us within the solar system. Particular emphasis is placed on one such screening mechanism known as the chameleon effect where the field's mass becomes dependent on the environment. The way the field behaves in the presence of a spherical source is determined and we then go on to show how in the presence of the kind of high vacuum associated with atom interferometry experiments, and when the test particle is an atom, it is possible to use the associated interference pattern to place constraints on the acceleration due to the fifth force of the chameleon field - this has already been used to rule out large regions of the chameleon parameter space and maybe one day will be able to detect the force due to the dark energy field in the laboratory.

Investigation, sensitivity analysis, and multi-objective optimization of effective parameters on temperature and force in robotic drilling cortical bone.

PubMed

Tahmasbi, Vahid; Ghoreishi, Majid; Zolfaghari, Mojtaba

2017-11-01

The bone drilling process is very prominent in orthopedic surgeries and in the repair of bone fractures. It is also very common in dentistry and bone sampling operations. Due to the complexity of bone and the sensitivity of the process, bone drilling is one of the most important and sensitive processes in biomedical engineering. Orthopedic surgeries can be improved using robotic systems and mechatronic tools. The most crucial problem during drilling is an unwanted increase in process temperature (higher than 47 °C), which causes thermal osteonecrosis or cell death and local burning of the bone tissue. Moreover, imposing higher forces to the bone may lead to breaking or cracking and consequently cause serious damage. In this study, a mathematical second-order linear regression model as a function of tool drilling speed, feed rate, tool diameter, and their effective interactions is introduced to predict temperature and force during the bone drilling process. This model can determine the maximum speed of surgery that remains within an acceptable temperature range. Moreover, for the first time, using designed experiments, the bone drilling process was modeled, and the drilling speed, feed rate, and tool diameter were optimized. Then, using response surface methodology and applying a multi-objective optimization, drilling force was minimized to sustain an acceptable temperature range without damaging the bone or the surrounding tissue. In addition, for the first time, Sobol statistical sensitivity analysis is used to ascertain the effect of process input parameters on process temperature and force. The results show that among all effective input parameters, tool rotational speed, feed rate, and tool diameter have the highest influence on process temperature and force, respectively. The behavior of each output parameters with variation in each input parameter is further investigated. Finally, a multi-objective optimization has been performed considering all the aforementioned parameters. This optimization yielded a set of data that can considerably improve orthopedic osteosynthesis outcomes.

Microscopic analysis of shape transition in neutron-deficient Yb isotopes

NASA Astrophysics Data System (ADS)

Fu, Y.; Tong, H.; Wang, X. F.; Wang, H.; Wang, D. Q.; Wang, X. Y.; Yao, J. M.

2018-01-01

The development of nuclear collectivity in even-even Yb-170152 is studied with three types of mean-field calculations: the nonrelativistic Hartree-Fock plus BCS calculation using the Skyrme SLy4 force plus a density-dependent δ pairing force and the relativistic mean-field calculation using a point-coupling energy functional supplemented with either a density-independent δ pairing force or a separable pairing force. The low-lying states are obtained by solving a five-dimensional collective Hamiltonian with parameters determined from the three mean-field solutions. The energy surfaces, excitation energies, electric multiple transition strengths, and differential isotope shifts are presented in comparison with available data. Our results show that different treatments of pairing correlations have a significant influence on the speed of developing collectivity as the increase of neutron number. All the calculations demonstrate the important role of dynamic shape-mixing effects in resolving the puzzle in the dramatic increase of charge radius from 152Yb to 154Yb and the role of triaxiality in Yb 160 ,162 ,164 .

MHODE: a local-homogeneity theory for improved source-parameter estimation of potential fields

NASA Astrophysics Data System (ADS)

Fedi, Maurizio; Florio, Giovanni; Paoletti, Valeria

2015-08-01

We describe a multihomogeneity theory for source-parameter estimation of potential fields. Similar to what happens for random source models, where the monofractal scaling-law has been generalized into a multifractal law, we propose to generalize the homogeneity law into a multihomogeneity law. This allows a theoretically correct approach to study real-world potential fields, which are inhomogeneous and so do not show scale invariance, except in the asymptotic regions (very near to or very far from their sources). Since the scaling properties of inhomogeneous fields change with the scale of observation, we show that they may be better studied at a set of scales than at a single scale and that a multihomogeneous model is needed to explain its complex scaling behaviour. In order to perform this task, we first introduce fractional-degree homogeneous fields, to show that: (i) homogeneous potential fields may have fractional or integer degree; (ii) the source-distributions for a fractional-degree are not confined in a bounded region, similarly to some integer-degree models, such as the infinite line mass and (iii) differently from the integer-degree case, the fractional-degree source distributions are no longer uniform density functions. Using this enlarged set of homogeneous fields, real-world anomaly fields are studied at different scales, by a simple search, at any local window W, for the best homogeneous field of either integer or fractional-degree, this yielding a multiscale set of local homogeneity-degrees and depth estimations which we call multihomogeneous model. It is so defined a new technique of source parameter estimation (Multi-HOmogeneity Depth Estimation, MHODE), permitting retrieval of the source parameters of complex sources. We test the method with inhomogeneous fields of finite sources, such as faults or cylinders, and show its effectiveness also in a real-case example. These applications show the usefulness of the new concepts, multihomogeneity and fractional homogeneity-degree, to obtain valid estimates of the source parameters in a consistent theoretical framework, so overcoming the limitations imposed by global-homogeneity to widespread methods, such as Euler deconvolution.

Bifurcations of the Self-Exciting Oscillations of a Wheeled Assembly About Straight-Line Motion

NASA Astrophysics Data System (ADS)

Vel'magina, N. A.

2013-11-01

The effect of characteristic parameters of a system describing a wheeled assembly on the oscillatory-instability domain is analyzed. The influence of the accuracy of approximation of the lateral force and the heeling moment on the behavior of self-exciting oscillations is examined. A bifurcation set that divides the plane of parameters into domains with different number of limit cycles is constructed

Decay characteristics of electroadhesive forces by periodic electrodes in dielectric layers

NASA Astrophysics Data System (ADS)

Lee, Junseok; Cha, Youngsu

2017-07-01

Electroadhesive force is the force generated by induced dipoles in the gradient of an electric field. Owing to its benefits of mechanical characteristics and versatility, it is widely used to hold and manipulate objects in robotic applications. So far, most studies in this field have been focused on the maximization of the magnitude of electroadhesive force. In this paper, we focus on the decay characteristics of electroadhesive force depending on the spatial distance from electrodes to employ the force to precisely separate a single layer from stacked dielectric layers. It turns out that all configurations with periodically repeating electrodes' arrangement, have the same decay characteristics which significantly depend on the geometrical period of the electrode patterns. Also, we find that the other parameters including the applied voltage and geometry of electrodes have little effect on the decay characteristics. The electric potential of an arbitrary electrode configuration is expanded in terms of the Fourier series, and we use it to analytically prove the high dependence of decay characteristics on the geometrical period. Numerical analysis is performed using the finite element method.

Parabolic flight experiment `Convection in a Cylinder' -Interaction of 1g, 1.8g, micro-g and electro-hydrodynamic g periods

NASA Astrophysics Data System (ADS)

Dahley, M. Sc. Norman; Futterer, Birgit; Smieszek, Marlene; Egbers, Christoph; Crumeyrolle, Olivier; Mutabazi, Innocent

In micro pumps, dosing systems, heat exchanger and transfer devices the flow control is realized by means of external impressed force fields. Here we focus on the enhancement of heat transfer in an annular cavity, if an electrohydrodynamic force field is set up. This synthetic force field is established with a high voltage potential between differentially heated inner and outer cylinders, filled with a dielectric insulating fluid. It acts comparable to thermal buoyancy forces induced by gravity. Sitte et al. (2001) performed quantitative parabolic flight experiments without determining critical values and finally reported a broken azimuthally symmetry due to the instability in a recent parabolic flight experiment (Sitte et al., 2003). With the experiment accomplishment in the 14th parabolic flight, first scenarios are realized in order to weigh the different influences of natural buoyancy coming from g and electro-hydrodynamic buoyancy coming from synthetic force fields, which were studied with numerical simulations by Smieszek et al. (2008). Specific experiment objective was the convection in an annular cavity with differentially heated inner and outer cylinders under the influence of the both buoyancy driven forces. By scaling the annulus width to approximate 5mm the initial outer cell radius for a first parabolic flight campaign was set to 10mm. The inner cylinder is made of aluminum and is heated with heating cartridges. The outer cylinder is made of glass. The gap in between is the experimental volume, which is filled with silicone oil and particles. With this a Laser light sheet illumination was set up. The inner cylinder, made of aluminum, is connected to a high-tension up to 10kV. The glass cylinder is coated with Indium-Tin-Oxide (ITO) inside, to make the glass conductive and is connected to ground. The central force field is introduced by applying a high voltage difference between the two cylinders. Convection was observed during the whole parabolic flight. Starting with convection modes in normal g, the boost into the parabola is coupled with increase up to 1.8g. Here the global fluid flow in boundary layers is amplified with a reduction of movement in the centre of the research cavity. Then during the µg period, where minor acceleration due to gravity leads to collapse of convection, it is the electro-hydrodynamic force which offers buoyancy. As the microgravity is a short term one, convection mode remains in transient states. Nevertheless during the successive slowing down of the aeroplane, which involves again the 1.8g period boundary layered convection mode arises again. It is planned to refly the experiment again, in order to trace the effective magnitude of synthetic force balancing the natural convection under microgravity. References B. Sitte, J. Immohr, O. Hinrichs, R. Maier, C. Egbers, H. Rath (2001), Rayleigh-Bénard Con-e vection in dielectrophoretic force field, 12th International Couette-Taylor Workshop, September 6-8, 2001, Evanston, IL USA B. Sitte, H.J. Rath (2003), Influence of the dielectrophoretic force on thermal convection, Experiments in Fluids 34, 24-27 M. Smieszek, O. Crumeyrolle, I. Mutabazi, C. Egbers (2008), Numerical simulation of thermo-convective instabilities of a dielectric liquid in a cylindrical annulus, 59th Int. Astronautical Congress (IAC) 29.09.-03.10., 2008, Glasgow, UK

Jupiter's outer atmosphere.

NASA Technical Reports Server (NTRS)

Brice, N. M.

1973-01-01

The current state of the theory of Jupiter's outer atmosphere is briefly reviewed. The similarities and dissimilarities between the terrestrial and Jovian upper atmospheres are discussed, including the interaction of the solar wind with the planetary magnetic fields. Estimates of Jovian parameters are given, including magnetosphere and auroral zone sizes, ionospheric conductivity, energy inputs, and solar wind parameters at Jupiter. The influence of the large centrifugal force on the cold plasma distribution is considered. The Jovian Van Allen belt is attributed to solar wind particles diffused in toward the planet by dynamo electric fields from ionospheric neutral winds, and the consequences of this theory are indicated.

Parameter Estimation for Geoscience Applications Using a Measure-Theoretic Approach

NASA Astrophysics Data System (ADS)

Dawson, C.; Butler, T.; Mattis, S. A.; Graham, L.; Westerink, J. J.; Vesselinov, V. V.; Estep, D.

2016-12-01

Effective modeling of complex physical systems arising in the geosciences is dependent on knowing parameters which are often difficult or impossible to measure in situ. In this talk we focus on two such problems, estimating parameters for groundwater flow and contaminant transport, and estimating parameters within a coastal ocean model. The approach we will describe, proposed by collaborators D. Estep, T. Butler and others, is based on a novel stochastic inversion technique based on measure theory. In this approach, given a probability space on certain observable quantities of interest, one searches for the sets of highest probability in parameter space which give rise to these observables. When viewed as mappings between sets, the stochastic inversion problem is well-posed in certain settings, but there are computational challenges related to the set construction. We will focus the talk on estimating scalar parameters and fields in a contaminant transport setting, and in estimating bottom friction in a complicated near-shore coastal application.

Phantom energy mediates a long-range repulsive force.

PubMed

Amendola, Luca

2004-10-29

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

Characterization of human passive muscles for impact loads using genetic algorithm and inverse finite element methods.

PubMed

Chawla, A; Mukherjee, S; Karthikeyan, B

2009-02-01

The objective of this study is to identify the dynamic material properties of human passive muscle tissues for the strain rates relevant to automobile crashes. A novel methodology involving genetic algorithm (GA) and finite element method is implemented to estimate the material parameters by inverse mapping the impact test data. Isolated unconfined impact tests for average strain rates ranging from 136 s(-1) to 262 s(-1) are performed on muscle tissues. Passive muscle tissues are modelled as isotropic, linear and viscoelastic material using three-element Zener model available in PAMCRASH(TM) explicit finite element software. In the GA based identification process, fitness values are calculated by comparing the estimated finite element forces with the measured experimental forces. Linear viscoelastic material parameters (bulk modulus, short term shear modulus and long term shear modulus) are thus identified at strain rates 136 s(-1), 183 s(-1) and 262 s(-1) for modelling muscles. Extracted optimal parameters from this study are comparable with reported parameters in literature. Bulk modulus and short term shear modulus are found to be more influential in predicting the stress-strain response than long term shear modulus for the considered strain rates. Variations within the set of parameters identified at different strain rates indicate the need for new or improved material model, which is capable of capturing the strain rate dependency of passive muscle response with single set of material parameters for wide range of strain rates.

Effect of dispersion forces on squeezing with Rydberg atoms

NASA Technical Reports Server (NTRS)

Ng, S. K.; Muhamad, M. R.; Wahiddin, M. R. B.

1994-01-01

We report exact results concerning the effect of dipole-dipole interaction (dispersion forces) on dynamic and steady-state characteristics of squeezing in the emitted fluorescent field from two identical coherently driven two-level atoms. The atomic system is subjected to three different damping baths in particular the normal vacuum, a broad band thermal field and a broad band squeezed vacuum. The atomic model is the Dicke model, hence possible experiments are most likely to agree with theory when performed on systems of Rydberg atoms making microwave transitions. The presence of dipole-dipole interaction can enhance squeezing for realizable values of the various parameters involved.

Mass drivers. 3: Engineering

NASA Technical Reports Server (NTRS)

Arnold, W.; Bowen, S.; Cohen, S.; Fine, K.; Kaplan, D.; Kolm, M.; Kolm, H.; Newman, J.; Oneill, G. K.; Snow, W.

1979-01-01

The last of a series of three papers by the Mass-Driver Group of the 1977 Ames Summer Study is presented. It develops the engineering principles required to implement the basic mass-driver. Optimum component mass trade-offs are derived from a set of four input parameters, and the program used to design a lunar launcher. The mass optimization procedures is then incorporated into a more comprehensive mission optimization program called OPT-4, which evaluates an optimized mass-driver reaction engine and its performance in a range of specified missions. Finally, this paper discusses, to the extent that time permitted, certain peripheral problems: heating effects in buckets due to magnetic field ripple; an approximate derivation of guide force profiles; the mechanics of inserting and releasing payloads; the reaction mass orbits; and a proposed research and development plan for implementing mass drivers.

Self-consistent Hartree-Fock RPA calculations in 208Pb

NASA Astrophysics Data System (ADS)

Taqi, Ali H.; Ali, Mohammed S.

2018-01-01

The nuclear structure of 208Pb is studied in the framework of the self-consistent random phase approximation (SCRPA). The Hartree-Fock mean field and single particle states are used to implement a completely SCRPA with Skyrme-type interactions. The Hamiltonian is diagonalised within a model space using five Skyrme parameter sets, namely LNS, SkI3, SkO, SkP and SLy4. In view of the huge number of the existing Skyrme-force parameterizations, the question remains which of them provide the best description of data. The approach attempts to accurately describe the structure of the spherical even-even nucleus 208Pb. To illustrate our approach, we compared the binding energy, charge density distribution, excitation energy levels scheme with the available experimental data. Moreover, we calculated isoscalar and isovector monopole, dipole, and quadrupole transition densities and strength functions.