ForceFit: a code to fit classical force fields to quantum mechanical potential energy surfaces.
Waldher, Benjamin; Kuta, Jadwiga; Chen, Samuel; Henson, Neil; Clark, Aurora E
2010-09-01
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under UNIX and is written in C++, is an easy-to-use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field, and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program. Copyright 2010 Wiley Periodicals, Inc.
VanDuijnen, PT; DeVries, AH
1996-01-01
The direct reaction field (DRF) force field gives a classical description of intermolecular interactions based on ab initio quantum-chemical descriptions of matter. The parameters of the DRF force field model molecular electrostatic and response properties, which are represented by distributed charg
Babbush, Ryan; Parkhill, John; Aspuru-Guzik, Alán
2013-01-01
Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory.
Force-Field Functor Theory: Classical Force-Fields which Reproduce Equilibrium Quantum Distributions
Directory of Open Access Journals (Sweden)
Ryan eBabbush
2013-10-01
Full Text Available Feynman and Hibbs were the first to variationally determine an effective potential whose associated classical canonical ensemble approximates the exact quantum partition function. We examine the existence of a map between the local potential and an effective classical potential which matches the exact quantum equilibrium density and partition function. The usefulness of such a mapping rests in its ability to readily improve Born-Oppenheimer potentials for use with classical sampling. We show that such a map is unique and must exist. To explore the feasibility of using this result to improve classical molecular mechanics, we numerically produce a map from a library of randomly generated one-dimensional potential/effective potential pairs then evaluate its performance on independent test problems. We also apply the map to simulate liquid para-hydrogen, finding that the resulting radial pair distribution functions agree well with path integral Monte Carlo simulations. The surprising accessibility and transferability of the technique suggest a quantitative route to adapting Born-Oppenheimer potentials, with a motivation similar in spirit to the powerful ideas and approximations of density functional theory.
ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces
Energy Technology Data Exchange (ETDEWEB)
Henson, Neil Jon [Los Alamos National Laboratory; Waldher, Benjamin [WSU; Kuta, Jadwiga [WSU; Clark, Aurora [WSU; Clark, Aurora E [NON LANL
2009-01-01
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.
ForceFit: a code to fit classical force fields to ab-initio potential energy surfaces
Energy Technology Data Exchange (ETDEWEB)
Henson, Neil Jon [Los Alamos National Laboratory; Waldher, Benjamin [WSU; Kuta, Jadwiga [WSU; Clark, Aurora [WSU; Clark, Aurora E [NON LANL
2009-01-01
The ForceFit program package has been developed for fitting classical force field parameters based upon a force matching algorithm to quantum mechanical gradients of configurations that span the potential energy surface of the system. The program, which runs under Unix and is written in C++, is an easy to use, nonproprietary platform that enables gradient fitting of a wide variety of functional force field forms to quantum mechanical information obtained from an array of common electronic structure codes. All aspects of the fitting process are run from a graphical user interface, from the parsing of quantum mechanical data, assembling of a potential energy surface database, setting the force field and variables to be optimized, choosing a molecular mechanics code for comparison to the reference data, and finally, the initiation of a least squares minimization algorithm. Furthermore, the code is based on a modular templated code design that enables the facile addition of new functionality to the program.
Thermodynamic properties for applications in chemical industry via classical force fields.
Guevara-Carrion, Gabriela; Hasse, Hans; Vrabec, Jadran
2012-01-01
Thermodynamic properties of fluids are of key importance for the chemical industry. Presently, the fluid property models used in process design and optimization are mostly equations of state or G (E) models, which are parameterized using experimental data. Molecular modeling and simulation based on classical force fields is a promising alternative route, which in many cases reasonably complements the well established methods. This chapter gives an introduction to the state-of-the-art in this field regarding molecular models, simulation methods, and tools. Attention is given to the way modeling and simulation on the scale of molecular force fields interact with other scales, which is mainly by parameter inheritance. Parameters for molecular force fields are determined both bottom-up from quantum chemistry and top-down from experimental data. Commonly used functional forms for describing the intra- and intermolecular interactions are presented. Several approaches for ab initio to empirical force field parameterization are discussed. Some transferable force field families, which are frequently used in chemical engineering applications, are described. Furthermore, some examples of force fields that were parameterized for specific molecules are given. Molecular dynamics and Monte Carlo methods for the calculation of transport properties and vapor-liquid equilibria are introduced. Two case studies are presented. First, using liquid ammonia as an example, the capabilities of semi-empirical force fields, parameterized on the basis of quantum chemical information and experimental data, are discussed with respect to thermodynamic properties that are relevant for the chemical industry. Second, the ability of molecular simulation methods to describe accurately vapor-liquid equilibrium properties of binary mixtures containing CO(2) is shown.
Motion in classical field theories and the foundations of the self-force problem
Harte, Abraham I
2014-01-01
This article serves as a pedagogical introduction to the problem of motion in classical field theories. The primary focus is on self-interaction: How does an object's own field affect its motion? General laws governing the self-force and self-torque are derived using simple, non-perturbative arguments. The relevant concepts are developed gradually by considering motion in a series of increasingly complicated theories. Newtonian gravity is discussed first, then Klein-Gordon theory, electromagnetism, and finally general relativity. Linear and angular momenta as well as centers of mass are defined in each of these cases. Multipole expansions for the force and torque are then derived to all orders for arbitrarily self-interacting extended objects. These expansions are found to be structurally identical to the laws of motion satisfied by extended test bodies, except that all relevant fields are replaced by effective versions which exclude the self-fields in a particular sense. Regularization methods traditionally ...
Polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator.
He, Xibing; Lopes, Pedro E M; Mackerell, Alexander D
2013-10-01
A polarizable empirical force field for acyclic polyalcohols based on the classical Drude oscillator is presented. The model is optimized with an emphasis on the transferability of the developed parameters among molecules of different sizes in this series and on the condensed-phase properties validated against experimental data. The importance of the explicit treatment of electronic polarizability in empirical force fields is demonstrated in the cases of this series of molecules with vicinal hydroxyl groups that can form cooperative intra- and intermolecular hydrogen bonds. Compared to the CHARMM additive force field, improved treatment of the electrostatic interactions avoids overestimation of the gas-phase dipole moments resulting in significant improvement in the treatment of the conformational energies and leads to the correct balance of intra- and intermolecular hydrogen bonding of glycerol as evidenced by calculated heat of vaporization being in excellent agreement with experiment. Computed condensed phase data, including crystal lattice parameters and volumes and densities of aqueous solutions are in better agreement with experimental data as compared to the corresponding additive model. Such improvements are anticipated to significantly improve the treatment of polymers in general, including biological macromolecules.
Mera-Adasme, Raúl; Sadeghian, Keyarash; Sundholm, Dage; Ochsenfeld, Christian
2014-11-20
Classical force-field parameters of the metal site of metalloproteins usually comprise only the partial charges of the involved atoms, as well as the bond-stretching and bending parameters of the metal-ligand interactions. Although for certain metal ligands such as histidine residues, the torsional motions at the metal site play an important role for the dynamics of the protein, no such terms have been considered to be crucial in the parametrization of the force fields, and they have therefore been omitted in the parametrization. In this work, we have optimized AMBER-compatible force-field parameters for the reduced state of the metal site of copper, zinc superoxide dismutase (SOD1) and assessed the effect of including torsional parameters for the histidine-metal interactions in molecular dynamics simulations. On the basis of the obtained results, we recommend that torsion parameters of the metal site are included when processes at the metal site are investigated or when free-energy calculations are performed. As the torsion parameters mainly affect the structure of the metal site, other kinds of structural studies can be performed without considering the torsional parameters of the metal site.
Classical Gravitational Interactions and Gravitational Lorentz Force
Institute of Scientific and Technical Information of China (English)
无
2005-01-01
In quantum gauge theory of gravity, the gravitational field is represented by gravitational gauge field.The field strength of gravitational gauge field has both gravitoelectric component and gravitomagnetic component. In classical level, gauge theory of gravity gives classical Newtonian gravitational interactions in a relativistic form. Besides,it gives gravitational Lorentz force, which is the gravitational force on a moving object in gravitomagnetic field The direction of gravitational Lorentz force is not the same as that of classical gravitational Newtonian force. Effects of gravitational Lorentz force should be detectable, and these effects can be used to discriminate gravitomagnetic field from ordinary electromagnetic magnetic field.
A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants
Directory of Open Access Journals (Sweden)
James P. Ewen
2016-08-01
Full Text Available For the successful development and application of lubricants, a full understanding of their complex nanoscale behavior under a wide range of external conditions is required, but this is difficult to obtain experimentally. Nonequilibrium molecular dynamics (NEMD simulations can be used to yield unique insights into the atomic-scale structure and friction of lubricants and additives; however, the accuracy of the results depend on the chosen force-field. In this study, we demonstrate that the use of an accurate, all-atom force-field is critical in order to; (i accurately predict important properties of long-chain, linear molecules; and (ii reproduce experimental friction behavior of multi-component tribological systems. In particular, we focus on n-hexadecane, an important model lubricant with a wide range of industrial applications. Moreover, simulating conditions common in tribological systems, i.e., high temperatures and pressures (HTHP, allows the limits of the selected force-fields to be tested. In the first section, a large number of united-atom and all-atom force-fields are benchmarked in terms of their density and viscosity prediction accuracy of n-hexadecane using equilibrium molecular dynamics (EMD simulations at ambient and HTHP conditions. Whilst united-atom force-fields accurately reproduce experimental density, the viscosity is significantly under-predicted compared to all-atom force-fields and experiments. Moreover, some all-tom force-fields yield elevated melting points, leading to significant overestimation of both the density and viscosity. In the second section, the most accurate united-atom and all-atom force-field are compared in confined NEMD simulations which probe the structure and friction of stearic acid adsorbed on iron oxide and separated by a thin layer of n-hexadecane. The united-atom force-field provides an accurate representation of the structure of the confined stearic acid film; however, friction coefficients are
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.
Lachet, V; Teuler, J-M; Rousseau, B
2015-01-08
A classical all-atoms force field for molecular simulations of hydrofluorocarbons (HFCs) has been developed. Lennard-Jones force centers plus point charges are used to represent dispersion-repulsion and electrostatic interactions. Parametrization of this force field has been performed iteratively using three target properties of pentafluorobutane: the quantum energy of an isolated molecule, the dielectric constant in the liquid phase, and the compressed liquid density. The accuracy and transferability of this new force field has been demonstrated through the simulation of different thermophysical properties of several fluorinated compounds, showing significant improvements compared to existing models. This new force field has been applied to study solubilities of several gases in poly(vinylidene fluoride) (PVDF) above the melting temperature of this polymer. The solubility of CH4, CO2, H2S, H2, N2, O2, and H2O at infinite dilution has been computed using test particle insertions in the course of a NpT hybrid Monte Carlo simulation. For CH4, CO2, and their mixtures, some calculations beyond the Henry regime have also been performed using hybrid Monte Carlo simulations in the osmotic ensemble, allowing both swelling and solubility determination. An ideal mixing behavior is observed, with identical solubility coefficients in the mixtures and in pure gas systems.
Advanced classical field theory
Giachetta, Giovanni; Sardanashvily, Gennadi
2009-01-01
Contemporary quantum field theory is mainly developed as quantization of classical fields. Therefore, classical field theory and its BRST extension is the necessary step towards quantum field theory. This book aims to provide a complete mathematical foundation of Lagrangian classical field theory and its BRST extension for the purpose of quantization. Based on the standard geometric formulation of theory of nonlinear differential operators, Lagrangian field theory is treated in a very general setting. Reducible degenerate Lagrangian theories of even and odd fields on an arbitrary smooth manifold are considered. The second Noether theorems generalized to these theories and formulated in the homology terms provide the strict mathematical formulation of BRST extended classical field theory
Kahlen, Jens; Salimi, Leila; Sulpizi, Marialore; Peter, Christine; Donadio, Davide
2014-04-10
Many well-established classical biomolecular force fields, fitted on the solvation properties of single ions, do not necessarily describe all the details of ion pairing accurately, especially for complex polyatomic ions. Depending on the target application, it might not be sufficient to reproduce the thermodynamics of ion pairing, but it may also be necessary to correctly capture structural details, such as the coordination mode. In this work, we analyzed how classical force fields can be optimized to yield a realistic description of these different aspects of ion pairing. Given the prominent role of the interactions of negatively charged amino-acid side chains and divalent cations in many biomolecular systems, we chose calcium acetate as a benchmark system to devise a general optimization strategy that we applied to two popular force fields, namely, GROMOS and OPLS-AA. Using experimental association constants and first-principles molecular dynamics simulations as a reference, we found that small modifications of the van der Waals ion-ion interaction parameters allow a systematic improvement of the essential thermodynamic and structural properties of ion pairing.
Fitting of dihedral terms in classical force fields as an analytic linear least-squares problem.
Hopkins, Chad W; Roitberg, Adrian E
2014-07-28
The derivation and optimization of most energy terms in modern force fields are aided by automated computational tools. It is therefore important to have algorithms to rapidly and precisely train large numbers of interconnected parameters to allow investigators to make better decisions about the content of molecular models. In particular, the traditional approach to deriving dihedral parameters has been a least-squares fit to target conformational energies through variational optimization strategies. We present a computational approach for simultaneously fitting force field dihedral amplitudes and phase constants which is analytic within the scope of the data set. This approach completes the optimal molecular mechanics representation of a quantum mechanical potential energy surface in a single linear least-squares fit by recasting the dihedral potential into a linear function in the parameters. We compare the resulting method to a genetic algorithm in terms of computational time and quality of fit for two simple molecules. As suggested in previous studies, arbitrary dihedral phases are only necessary when modeling chiral molecules, which include more than half of drugs currently in use, so we also examined a dihedral parametrization case for the drug amoxicillin and one of its stereoisomers where the target dihedral includes a chiral center. Asymmetric dihedral phases are needed in these types of cases to properly represent the quantum mechanical energy surface and to differentiate between stereoisomers about the chiral center.
Discrete Classical Electromagnetic Fields
De Souza, M M
1997-01-01
The classical electromagnetic field of a spinless point electron is described in a formalism with extended causality by discrete finite transverse point-vector fields with discrete and localized point interactions. These fields are taken as a classical representation of photons, ``classical photons". They are all transversal photons; there are no scalar nor longitudinal photons as these are definitely eliminated by the gauge condition. The angular distribution of emitted photons coincides with the directions of maximum emission in the standard formalism. The Maxwell formalism and its standard field are retrieved by the replacement of these discrete fields by their space-time averages, and in this process scalar and longitudinal photons are necessarily created and added. Divergences and singularities are by-products of this averaging process. This formalism enlighten the meaning and the origin of the non-physical photons, the ones that violate the Lorentz condition in manifestly covariant quantization methods.
Fast divide-and-conquer algorithm for evaluating polarization in classical force fields
Nocito, Dominique; Beran, Gregory J. O.
2017-03-01
Evaluation of the self-consistent polarization energy forms a major computational bottleneck in polarizable force fields. In large systems, the linear polarization equations are typically solved iteratively with techniques based on Jacobi iterations (JI) or preconditioned conjugate gradients (PCG). Two new variants of JI are proposed here that exploit domain decomposition to accelerate the convergence of the induced dipoles. The first, divide-and-conquer JI (DC-JI), is a block Jacobi algorithm which solves the polarization equations within non-overlapping sub-clusters of atoms directly via Cholesky decomposition, and iterates to capture interactions between sub-clusters. The second, fuzzy DC-JI, achieves further acceleration by employing overlapping blocks. Fuzzy DC-JI is analogous to an additive Schwarz method, but with distance-based weighting when averaging the fuzzy dipoles from different blocks. Key to the success of these algorithms is the use of K-means clustering to identify natural atomic sub-clusters automatically for both algorithms and to determine the appropriate weights in fuzzy DC-JI. The algorithm employs knowledge of the 3-D spatial interactions to group important elements in the 2-D polarization matrix. When coupled with direct inversion in the iterative subspace (DIIS) extrapolation, fuzzy DC-JI/DIIS in particular converges in a comparable number of iterations as PCG, but with lower computational cost per iteration. In the end, the new algorithms demonstrated here accelerate the evaluation of the polarization energy by 2-3 fold compared to existing implementations of PCG or JI/DIIS.
Franklin, Joel
2017-01-01
Classical field theory, which concerns the generation and interaction of fields, is a logical precursor to quantum field theory, and can be used to describe phenomena such as gravity and electromagnetism. Written for advanced undergraduates, and appropriate for graduate level classes, this book provides a comprehensive introduction to field theories, with a focus on their relativistic structural elements. Such structural notions enable a deeper understanding of Maxwell's equations, which lie at the heart of electromagnetism, and can also be applied to modern variants such as Chern–Simons and Born–Infeld. The structure of field theories and their physical predictions are illustrated with compelling examples, making this book perfect as a text in a dedicated field theory course, for self-study, or as a reference for those interested in classical field theory, advanced electromagnetism, or general relativity. Demonstrating a modern approach to model building, this text is also ideal for students of theoretic...
Covariantizing Classical Field Theories
López, Marco Castrillón
2010-01-01
We show how to enlarge the covariance group of any classical field theory in such a way that the resulting "covariantized" theory is 'essentially equivalent' to the original. In particular, our technique will render any classical field theory generally covariant, that is, the covariantized theory will be spacetime diffeomorphism-covariant and free of absolute objects. Our results thus generalize the well-known parametrization technique of Dirac and Kucha\\v{r}. Our constructions apply equally well to internal covariance groups, in which context they produce natural derivations of both the Utiyama minimal coupling and St\\"uckelberg tricks.
Classical theory of electric and magnetic fields
Good, Roland H
1971-01-01
Classical Theory of Electric and Magnetic Fields is a textbook on the principles of electricity and magnetism. This book discusses mathematical techniques, calculations, with examples of physical reasoning, that are generally applied in theoretical physics. This text reviews the classical theory of electric and magnetic fields, Maxwell's Equations, Lorentz Force, and Faraday's Law of Induction. The book also focuses on electrostatics and the general methods for solving electrostatic problems concerning images, inversion, complex variable, or separation of variables. The text also explains ma
Invariants from classical field theory
Diaz, Rafael
2007-01-01
We introduce a method that generates invariant functions from classical field theories depending on external parameters. We apply our method to several field theories such as abelian BF, Chern-Simons and 2-dimensional Yang-Mills theory.
Biswas, Santu; Sarkar, Sujit; Pandey, Prithvi Raj; Roy, Sudip
2016-02-21
Amino acids can form d and l enantiomers, of which the l enantiomer is abundant in nature. The naturally occurring l enantiomer has a greater preference for a right handed helical conformation, and the d enantiomer for a left handed helical conformation. The other conformations, that is, left handed helical conformations of the l enantiomers and right handed helical conformations of the d enantiomers, are not common. The energetic differences between left and right handed alpha helical peptide chains constructed from enantiomeric amino acids are investigated using quantum chemical calculations (using the M06/6-311g(d,p) level of theory). Further, the performances of commonly used biomolecular force fields (OPLS/AA, CHARMM27/CMAP and AMBER) to represent the different helical conformations (left and right handed) constructed from enantiomeric (D and L) amino acids are evaluated. 5- and 10-mer chains from d and l enantiomers of alanine, leucine, lysine, and glutamic acid, in right and left handed helical conformations, are considered in the study. Thus, in total, 32 α-helical polypeptides (4 amino acids × 4 conformations of 5-mer and 10-mer) are studied. Conclusions, with regards to the performance of the force fields, are derived keeping the quantum optimized geometry as the benchmark, and on the basis of phi and psi angle calculations, hydrogen bond analysis, and different long range helical order parameters.
Identifying the Stern-Gerlach force of classical electron dynamics
Wen, Meng; Bauke, Heiko; Keitel, Christoph H.
2016-08-01
Different classical theories are commonly applied in various branches of physics to describe the relativistic dynamics of electrons by coupled equations for the orbital motion and spin precession. Exemplarily, we benchmark the Frenkel model and the classical Foldy-Wouthuysen model with spin-dependent forces (Stern-Gerlach forces) to the quantum dynamics as predicted by the Dirac equation. Both classical theories can lead to different or even contradicting predictions how the Stern-Gerlach forces modify the electron’s orbital motion, when the electron moves in strong electromagnetic field configurations of emerging high-intensity laser facilities. In this way, one may evaluate the validity and identify the limits of these classical theories via a comparison with possible experiments to provide a proper description of spin-induced dynamics. Our results indicate that the Foldy-Wouthuysen model is qualitatively in better agreement with the Dirac theory than the widely used Frenkel model.
Stress theory for classical fields
Kupferman, Raz; Olami, Elihu; Segev, Reuven
2017-01-01
Classical field theories together with the Lagrangian and Eulerian approaches to continuum mechanics are embraced under a geometric setting of a fiber bundle. The base manifold can be either the body manifold of continuum mechanics, space manifold, or space-time. Differentiable sections of the fiber bundle represent configurations of the system and the configuration space containing them is given the structure of an infinite dimensional manifold. Elements of the cotangent bundle of the config...
From classical to quantum fields
Baulieu, Laurent; Sénéor, Roland
2017-01-01
Quantum Field Theory has become the universal language of most modern theoretical physics. This introductory textbook shows how this beautiful theory offers the correct mathematical framework to describe and understand the fundamental interactions of elementary particles. The book begins with a brief reminder of basic classical field theories, electrodynamics and general relativity, as well as their symmetry properties, and proceeds with the principles of quantisation following Feynman's path integral approach. Special care is used at every step to illustrate the correct mathematical formulation of the underlying assumptions. Gauge theories and the problems encountered in their quantisation are discussed in detail. The last chapters contain a full description of the Standard Model of particle physics and the attempts to go beyond it, such as grand unified theories and supersymmetry. Written for advanced undergraduate and beginning graduate students in physics and mathematics, the book could also serve as a re...
Classical Fields and the Quantum Concept
De Souza, M M
1996-01-01
We do a critical review of the Faraday-Maxwell concept of classical field and of its quantization process. With the hindsight knowledge of the essentially quantum character of the interactions, we use a naive classical model of field, based on exchange of classical massless particles, for a comparative and qualitative analysis of the physical content of the Coulomb's and Gauss's laws. It enlightens the physical meaning of a field singularity and of a static field. One can understand the problems on quantizing a classical field but not the hope of quantizing the gravitational field right from General Relativity.
Antila, Hanne S; Salonen, Emppu
2013-01-01
This chapter provides an overview of the most common methods for including an explicit description of electronic polarization in molecular mechanics force fields: the induced point dipole, shell, and fluctuating charge models. The importance of including polarization effects in biomolecular simulations is discussed, and some of the most important achievements in the development of polarizable biomolecular force fields to date are highlighted.
On the tomographic description of classical fields
Ibort, A; Man'ko, V I; Marmo, G; Simoni, A; Sudarshan, E C G; Ventriglia, F
2012-01-01
After a general description of the tomographic picture for classical systems, a tomographic description of free classical scalar fields is proposed both in a finite cavity and the continuum. The tomographic description is constructed in analogy with the classical tomographic picture of an ensemble of harmonic oscillators. The tomograms of a number of relevant states such as the canonical distribution, the classical counterpart of quantum coherent states and a new family of so called Gauss--Laguerre states, are discussed. Finally the Liouville equation for field states is described in the tomographic picture offering an alternative description of the dynamics of the system that can be extended naturally to other fields.
Polarization effects in molecular mechanical force fields
Cieplak, Piotr; Dupradeau, François-Yves; Duan, Yong; Wang, Junmei
2014-01-01
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component—polarization energy—and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. PMID:21828594
Polarization effects in molecular mechanical force fields
Energy Technology Data Exchange (ETDEWEB)
Cieplak, Piotr [Burnham Institute for Medical Research, 10901 North Torrey Pines Road, La Jolla, CA 92120 (United States); Dupradeau, Francois-Yves [UMR CNRS 6219-Faculte de Pharmacie, Universite de Picardie Jules Verne, 1 rue des Louvels, F-80037 Amiens (France); Duan, Yong [Genome Center and Department of Applied Science, University of California, Davis, One Shields Avenue, Davis, CA 95616 (United States); Wang Junmei, E-mail: pcieplak@burnham.or [Department of Pharmacology, University of Texas Southwestern Medical Center, 6001 Forest Park Boulevard, ND9.136, Dallas, TX 75390-9050 (United States)
2009-08-19
The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component-polarization energy-and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations. (topical review)
Modern Classical Electrodynamics and Electromagnetic Radiation - Vacuum Field Theory Aspects
2011-01-01
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and related with them physical aspects. Based on the vacuum field theory no-geometry approach, developed in \\cite{BPT,BPT1}, the Lagrangian and Hamiltonian reformulations of some alternative classical electrodynamics models are devised. A problem closely related to the radiation reaction force is analyzed aiming to explain the Wheeler and Feynman reaction radiation mechanism, well ...
Classical and quantum wormholes with tachyon field
Institute of Scientific and Technical Information of China (English)
高长军; 沈有根
2003-01-01
The wormhole equations are presented in the presence of tachyon field. Specializing at some values of ω (the ratio of pressure to energy density), we find a family of classical and quantum wormhole solutions.
Equilibration properties of classical integrable field theories
De Luca, Andrea; Mussardo, Giuseppe
2016-06-01
We study the equilibration properties of classical integrable field theories at a finite energy density, with a time evolution that starts from initial conditions far from equilibrium. These classical field theories may be regarded as quantum field theories in the regime of high occupation numbers. This observation permits to recover the classical quantities from the quantum ones by taking a proper \\hslash \\to 0 limit. In particular, the time averages of the classical theories can be expressed in terms of a suitable version of the LeClair-Mussardo formula relative to the generalized Gibbs ensemble. For the purposes of handling time averages, our approach provides a solution of the problem of the infinite gap solutions of the inverse scattering method.
Quantum field theory from classical statistics
Wetterich, C
2011-01-01
An Ising-type classical statistical model is shown to describe quantum fermions. For a suitable time-evolution law for the probability distribution of the Ising-spins our model describes a quantum field theory for Dirac spinors in external electromagnetic fields, corresponding to a mean field approximation to quantum electrodynamics. All quantum features for the motion of an arbitrary number of electrons and positrons, including the characteristic interference effects for two-fermion states, are described by the classical statistical model. For one-particle states in the non-relativistic approximation we derive the Schr\\"odinger equation for a particle in a potential from the time evolution law for the probability distribution of the Ising-spins. Thus all characteristic quantum features, as interference in a double slit experiment, tunneling or discrete energy levels for stationary states, are derived from a classical statistical ensemble. Concerning the particle-wave-duality of quantum mechanics, the discret...
Classical Higgs fields on gauge gluon bundles
Directory of Open Access Journals (Sweden)
Palese Marcella
2016-01-01
Full Text Available Classical Higgs fields and related canonical conserved quantities are defined by invariant variational problems on suitably defined gauge gluon bundles. We consider Lagrangian field theories which are assumed to be invariant with respect to the action of a gauge-natural group. As an illustrative example we exploit the ‘gluon Lagrangian’, i.e. a Yang-Mills Lagrangian on the (1, 1-order gauge-natural bundle of SU(3-principal connections. The kernel of the gauge-natural Jacobi morphism for such a Lagrangian, by inducing a reductive split structure, canonically defines a ‘gluon classical Higgs field’.
The classical theory of fields electromagnetism
Helrich, Carl S
2012-01-01
The study of classical electromagnetic fields is an adventure. The theory is complete mathematically and we are able to present it as an example of classical Newtonian experimental and mathematical philosophy. There is a set of foundational experiments, on which most of the theory is constructed. And then there is the bold theoretical proposal of a field-field interaction from James Clerk Maxwell. This textbook presents the theory of classical fields as a mathematical structure based solidly on laboratory experiments. Here the student is introduced to the beauty of classical field theory as a gem of theoretical physics. To keep the discussion fluid, the history is placed in a beginning chapter and some of the mathematical proofs in the appendices. Chapters on Green’s Functions and Laplace’s Equation and a discussion of Faraday’s Experiment further deepen the understanding. The chapter on Einstein’s relativity is an integral necessity to the text. Finally, chapters on particle motion and waves in a dis...
Classical Simulation of Quantum Fields I
Hirayama, T
2005-01-01
We study classical field theories in a background field configuration where all modes of the theory are excited, matching the zero-point energy spectrum of quantum field theory. Our construction involves elements of a theory of classical electrodynamics by Wheeler-Feynman and the theory of stochastic electrodynamics of Boyer. The nonperturbative effects of interactions in these theories can be very efficiently studied on the lattice. In $\\lambda\\phi^{4}$ theory in 1+1 dimensions we find results, in particular for mass renormalization and the critical coupling for symmetry breaking, that are in agreement with their quantum counterparts. We then study the perturbative expansion of the $n$-point Green's functions and find a loop expansion very similar to that of quantum field theory. When compared to the usual Feynman rules, we find some differences associated with particular combinations of internal lines going on-shell simultaneously.
Classical simulation of quantum fields I
Hirayama, T.; Holdom, B.
2006-10-01
We study classical field theories in a background field configuration where all modes of the theory are excited, matching the zero-point energy spectrum of quantum field theory. Our construction involves elements of a theory of classical electrodynamics by Wheeler-Feynman and the theory of stochastic electrodynamics of Boyer. The nonperturbative effects of interactions in these theories can be very efficiently studied on the lattice. In lambda phi(4) theory in 1 + 1 dimensions, we find results, in particular, for mass renormalization and the critical coupling for symmetry breaking that are in agreement with their quantum counterparts. We then study the perturbative expansion of the n-point Green's functions and find a loop expansion very similar to that of quantum field theory. When compared to the usual Feynman rules, we find some differences associated with particular combinations of internal lines going on-shell simultaneously.
Synthetic Lorentz force in classical atomic gases via Doppler effect and radiation pressure
Dubček, T; Jukić, D; Aumiler, D; Ban, T; Buljan, H
2014-01-01
We theoretically predict a novel type of synthetic Lorentz force for classical (cold) atomic gases, which is based on the Doppler effect and radiation pressure. A fairly uniform and strong force can be constructed for gases in macroscopic volumes of several cubic millimeters and more. This opens the possibility to mimic classical charged gases in magnetic fields, such as those in a tokamak, in cold atom experiments.
Knot Invariants from Classical Field Theories
Leal, L C
1999-01-01
We consider the Non-Abelian Chern-Simons term coupled to external particles, in a gauge and diffeomorphism invariant form. The classical equations of motion are perturbativelly studied, and the on-shell action is shown to produce knot-invariants associated with the sources. The first contributions are explicitly calculated, and the corresponding knot-invariants are recognized. We conclude that the interplay between Knot Theory and Topological Field Theories is manifested not only at the quantum level, but in a classical context as well.
Modern Classical Electrodynamics and Electromagnetic Radiation - Vacuum Field Theory Aspects
Bogolubov, N N
2012-01-01
The work is devoted to studying some new classical electrodynamics models of interacting charged point particles and related with them physical aspects. Based on the vacuum field theory no-geometry approach, developed in \\cite{BPT,BPT1}, the Lagrangian and Hamiltonian reformulations of some alternative classical electrodynamics models are devised. A problem closely related to the radiation reaction force is analyzed aiming to explain the Wheeler and Feynman reaction radiation mechanism, well known as the absorption radiation theory, and strongly dependent on the Mach type interaction of a charged point particle in an ambient vacuum electromagnetic medium. There are discussed some relationships between this problem and the one derived within the context of the vacuum field theory approach. The R. \\ Feynman's \\textquotedblleft heretical\\textquotedblright\\ approach \\cite{Dy1,Dy2} to deriving the Lorentz force based Maxwell electromagnetic equations is also revisited, its complete legacy is argued both by means o...
Energy conditions and classical scalar fields
Bellucci, S
2002-01-01
Attention has been recently called upon the fact that the weak and null energy conditions and the second law of thermodynamics are violated in wormhole solutions of Einstein's theory with classical, nonminimally coupled, scalar fields as material source. It is shown that the discussion is only meaningful when ambiguities in the definitions of stress-energy tensor and energy density of a nonminimally coupled scalar are resolved. The three possible approaches are discussed with emphasis on the positivity of the respective energy densities and covariant conservation laws. The root of the ambiguities is traced to the energy localization problem for the gravitational field.
Apparent Paradoxes in Classical Electrodynamics: Relativistic Transformation of Force
Kholmetskii, A. L.; Yarman, T.
2007-01-01
In this paper, we analyse a number of paradoxical teaching problems of classical electrodynamics, dealing with the relativistic transformation of force for complex macro systems, consisting of a number of subsystems with nonzero relative velocities such as electric circuits that change their shape in the course of time. (Contains 7 figures.)
Boyer, Timothy H
2014-01-01
A new classical electromagnetic analysis is presented suggesting that the Aharonov-Bohm phase shift is overwhelmingly likely to arise from a classical lag effect based upon classical electromagnetic forces. The analysis makes use of several aspects of classical electromagnetic theory which are unfamiliar to most physicists, including the Darwin Lagrangian, acceleration-based electric fields, internal electromagnetic momentum in a magnet, and a magnet model involving at least three mutually-interacting particles. Only when the acceleration-based electric forces acting on the passing charge are included do we find consistency with all the relativistic conservation laws: energy, linear momentum, angular momentum, and constant center-of-mass velocity. The electric forces on the passing charge lead to a lag effect which accounts quantitatively for the Aharonov-Bohm phase shift. Thus the classical analysis strongly suggests that the Aharonov-Bohm phase shift (observed when electrons pass a long solenoid which corre...
The Force Law of Classical Electrodynamics: Lorentz versus Einstein and Laub
Mansuripur, Masud
2013-01-01
The classical theory of electrodynamics is built upon Maxwell's equations and the concepts of electromagnetic field, force, energy, and momentum, which are intimately tied together by Poynting's theorem and the Lorentz force law. Whereas Maxwell's macroscopic equations relate the electric and magnetic fields to their material sources (i.e., charge, current, polarization and magnetization), Poynting's theorem governs the flow of electromagnetic energy and its exchange between fields and material media, while the Lorentz law regulates the back-and-forth transfer of momentum between the media and the fields. As it turns out, an alternative force law, first proposed in 1908 by Einstein and Laub, exists that is consistent with Maxwell's macroscopic equations and complies with the conservation laws as well as with the requirements of special relativity. While the Lorentz law requires the introduction of hidden energy and hidden momentum in situations where an electric field acts on a magnetic material, the Einstein...
Fisher information and quantum-classical field theory: classical statistics similarity
Energy Technology Data Exchange (ETDEWEB)
Syska, J. [Department of Field Theory and Particle Physics, Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland)
2007-07-15
The classical statistics indication for the impossibility to derive quantum mechanics from classical mechanics is proved. The formalism of the statistical Fisher information is used. Next the Fisher information as a tool of the construction of a self-consistent field theory, which joins the quantum theory and classical field theory, is proposed. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)
Quantum and classical statistics of the electromagnetic zero-point field
Ibison, M
1996-01-01
A classical electromagnetic zero-point field (ZPF) analogue of the vacuum of quantum field theory has formed the basis for theoretical investigations in the discipline known as random or stochastic electrodynamics (SED) wherein quantum measurements are imitated by the introduction of a stochastic classical background EM field. Random EM fluctuations are assumed to provide perturbations which can mimic some quantum phenomena while retaining a purely classical basis, e.g. the Casimir force, the Van-der-Waals force, the Lamb shift, spontaneous emission, the RMS radius of the harmonic oscillator, and the radius of the Bohr atom. This classical ZPF is represented as a homogeneous, isotropic ensemble of plane waves with fixed amplitudes and random phases. Averaging over the random phases is assumed to be equivalent to taking the ground-state expectation values of the corresponding quantum operator. We demonstrate that this is not precisely correct by examining the statistics of the classical ZPF in contrast to that...
Classical stabilization of the hydrogen atom in a monochromatic field
Energy Technology Data Exchange (ETDEWEB)
Benvenuto, F.; Casati, G. (Dipartimento di Fisica dell' Universita, Via Castelnuovo 7, 22100 Como (Italy)); Shepelyansky, D.L. (Laboratoire de Physique Quantique, Universite Paul Sabatier, 31062, Toulouse (France))
1993-02-01
We report the results of analytical and numerical investigations on the ionization of a classical atom in a strong, linearly polarized, monochromatic field. We show that the ionization probability decreases with increasing field intensity at field amplitudes much larger than the classical chaos border. This effect should be observable in real laboratory experiments.
Beyond Quantum Fields: A Classical Fields Approach to QED
Directory of Open Access Journals (Sweden)
Chafin C.
2015-07-01
Full Text Available A classical field theory is introduced that is defined on a tower of dimensionally in- creasing spaces and is argued to be equivalent to QED. The domain of dependence is discussed to show how an equal times picture of the many coordinate space gives QED results as part of a well posed initial value formalism. Identical particle symmetries are not, a priori, required but when introduced are clearly propagated. This construc- tion uses only classical fields to provide some explanation for why quantum fields and canonical commutation results have been successful. Some old and essential questions regarding causality of propagators are resolved. The problem of resummation, gener- ally forbidden for conditionally convergent series, is dis cussed from the standpoint of particular truncations of the infinite tower of functions an d a two step adiabatic turn on for scattering. As a result of this approach it is shown that the photon inherits its quantization ~ ω from the free lagrangian of the Dirac electrons despite the fact that the free electromagnetic lagrangian has no ~ in it. This provides a possible explanation for the canonical commutation relations for quantum operators , [ ˆ P , ˆ Q ] = i ~ , without ever needing to invoke such a quantum postulate. The form of the equal times conservation laws in this many particle field theory suggests a simplification of the radiation reaction process for fields that allows QED to arise from a sum of path integrals in the various particle time coordinates. A novel method of unifying this theory with gravity, but that has no obvious quantum field theoretic computational scheme , is introduced.
Classical Radiation Reaction Off-Shell Corrections to the Covariant Lorentz Force
Oron, O.; Horwitz, L. P.
2000-01-01
It has been shown by Gupta and Padmanabhan that the radiation reaction force of the Abraham-Lorentz-Dirac equation can be obtained by a coordinate transformation from the inertial frame of an accelerating charged particle to that of the laboratory. We show that the problem may be formulated in a flat space of five dimensions, with five corresponding gauge fields in the framework of the classical version of a fully gauge covariant form of the Stueckelberg- Feynman-Schwinger covariant mechanics...
Variational principles for multisymplectic second-order classical field theories
Prieto-Martínez, Pedro Daniel; Román-Roy, Narciso
2015-06-01
We state a unified geometrical version of the variational principles for second-order classical field theories. The standard Lagrangian and Hamiltonian variational principles and the corresponding field equations are recovered from this unified framework.
Variational principles for multisymplectic second-order classical field theories
Román Roy, Narciso; Prieto Martínez, Pedro Daniel
2015-01-01
We state a unified geometrical version of the variational principles for second-order classical field theories. The standard Lagrangian and Hamiltonian variational principles and the corresponding field equations are recovered from this unified framework. Peer Reviewed
PREFACE: Particles and Fields: Classical and Quantum
Asorey, M.; Clemente-Gallardo, J.; Marmo, G.
2007-07-01
This volume contains some of the contributions to the Conference Particles and Fields: Classical and Quantum, which was held at Jaca (Spain) in September 2006 to honour George Sudarshan on his 75th birthday. Former and current students, associates and friends came to Jaca to share a few wonderful days with George and his family and to present some contributions of their present work as influenced by George's impressive achievements. This book summarizes those scientific contributions which are presented as a modest homage to the master, collaborator and friend. At the social ceremonies various speakers were able to recall instances of his life-long activity in India, the United States and Europe, adding colourful remarks on the friendly and intense atmosphere which surrounded those collaborations, some of which continued for several decades. This meeting would not have been possible without the financial support of several institutions. We are deeply indebted to Universidad de Zaragoza, Ministerio de Educación y Ciencia de España (CICYT), Departamento de Ciencia, Tecnología y Universidad del Gobierno de Aragón, Universitá di Napoli 'Federico II' and Istituto Nazionale di Fisica Nucleare. Finally, we would like to thank the participants, and particularly George's family, for their contribution to the wonderful atmosphere achieved during the Conference. We would like also to acknowledge the authors of the papers collected in the present volume, the members of the Scientific Committee for their guidance and support and the referees for their generous work. M Asorey, J Clemente-Gallardo and G Marmo The Local Organizing Committee George Sudarshan International Advisory Committee A. Ashtekhar (Pennsylvania State University, USA) L. J. Boya (Universidad de Zaragoza, Spain) I. Cirac (Max Planck Institute, Garching, Germany) G. F. Dell Antonio (Universitá di Roma La Sapienza, Italy) A. Galindo (Universidad Complutense de Madrid, Spain) S. L. Glashow (Boston University
Classical and Quantum Mechanical Motion in Magnetic Fields
Franklin, J
2016-01-01
We study the motion of a particle in a particular magnetic field configuration both classically and quantum mechanically. For flux-free radially symmetric magnetic fields defined on circular regions, we establish that particle escape speeds depend, classically, on a gauge-fixed magnetic vector potential, and demonstrate some trajectories associated with this special type of magnetic field. Then we show that some of the geometric features of the classical trajectory (perpendicular exit from the field region, trapped and escape behavior) are reproduced quantum mechanically using a numerical method that extends the norm-preserving Crank-Nicolson method to problems involving magnetic fields. While there are similarities between the classical trajectory and the position expectation value of the quantum mechanical solution, there are also differences, and we demonstrate some of these.
Classical and quantum electrodynamics and the B(3) field
Evans, Myron W
2001-01-01
It is well known that classical electrodynamics is riddled with internal inconsistencies springing from the fact that it is a linear, Abelian theory in which the potentials are unphysical. This volume offers a self-consistent hypothesis which removes some of these problems, as well as builds a framework on which linear and nonlinear optics are treated as a non-Abelian gauge field theory based on the emergence of the fundamental magnetizing field of radiation, the B(3) field. Contents: Interaction of Electromagnetic Radiation with One Fermion; The Field Equations of Classical O (3) b Electrodyn
Lectures on classical and quantum theory of fields
Arodz, Henryk
2017-01-01
This textbook addresses graduate students starting to specialize in theoretical physics. It provides didactic introductions to the main topics in the theory of fields, while taking into account the contemporary view of the subject. The student will find concise explanations of basic notions essential for applications of the theory of fields as well as for frontier research in theoretical physics. One third of the book is devoted to classical fields. Each chapter contains exercises of varying degree of difficulty with hints or solutions, plus summaries and worked examples as useful. It aims to deliver a unique combination of classical and quantum field theory in one compact course.
ClassSTRONG: Classical simulations of Strong Field processes
Ciappina, M F; Lewenstein, M
2013-01-01
A set of Mathematica functions is presented to model classically two of the most important processes in strong field physics, namely high-order harmonic generation (HHG) and above-threshold ionization (ATI). Our approach is based on the numerical solution of the Newton-Lorentz equation of an electron moving on an electric field and takes advantage of the symbolic languages features and graphical power of Mathematica. Similarly as in the Strong Field Approximation (SFA), the effects of atomic potential on the motion of electron in the laser field are neglected. The SFA has proven to be an essential tool in strong field physics in the sense that it is able to predict with great precision the harmonic (in the HHG) and energy (in the ATI) limits. We have extended substantially the conventional classical simulations, where the electric field is only dependent on time, including spatial nonhomogeneous fields and spatial and temporal synthesized fields. Spatial nonhomogeneous fields appear when metal nanosystems int...
Lectures on Classical and Quantum Theory of Fields
Arodź, Henryk
2010-01-01
This textbook on classical and quantum theory of fields addresses graduate students starting to specialize in theoretical physics. It provides didactic introductions to the main topics in the theory of fields, while taking into account the contemporary view of the subject. The student will find concise explanations of basic notions essential for applications of the theory of fields as well as for frontier research in theoretical physics. One third of the book is devoted to classical fields. Each chapter contains exercises of varying degree of difficulty with hints or solutions, plus summaries and worked examples as useful. The textbook is based on lectures delivered to students of theoretical physics at Jagiellonian University. It aims to deliver a unique combination of classical and quantum field theory in one compact course.
Lectures on classical and quantum theory of fields
Energy Technology Data Exchange (ETDEWEB)
Arodz, Henryk; Hadasz, Leszek [Jagiellonian Univ., Krakow (Poland). Inst. Physics
2010-07-01
This textbook on classical and quantum theory of fields addresses graduate students starting to specialize in theoretical physics. It provides didactic introductions to the main topics in the theory of fields, while taking into account the contemporary view of the subject. The student will find concise explanations of basic notions essential for applications of the theory of fields as well as for frontier research in theoretical physics. One third of the book is devoted to classical fields. Each chapter contains exercises of varying degree of difficulty with hints or solutions, plus summaries and worked examples as useful. The textbook is based on lectures delivered to students of theoretical physics at Jagiellonian University. It aims to deliver a unique combination of classical and quantum field theory in one compact course. (orig.)
Qian, Xiao-Feng; Howell, John C; Eberly, J H
2015-01-01
The growing recognition that entanglement is not exclusively a quantum property, and does not even originate with Schr\\"odinger's famous remark about it [Proc. Camb. Phil. Soc. {\\bf 31}, 555 (1935)], prompts examination of its role in marking the quantum-classical boundary. We have done this by subjecting correlations of classical optical fields to new Bell-analysis experiments, and report here values of the Bell parameter greater than ${\\cal B} = 2.54$. This is many standard deviations outside the limit ${\\cal B} = 2$ established by the Clauser-Horne-Shimony-Holt (CHSH) Bell inequality [Phys. Rev. Lett. {\\bf 23}, 880 (1969)], in agreement with our theoretical classical prediction, and not far from the Tsirelson limit ${\\cal B} = 2.828...$. These results cast a new light on the standard quantum-classical boundary description, and suggest a reinterpretation of it.
Dynamics of classical and quantum fields an introduction
Setlur, Girish S
2014-01-01
Dynamics of Classical and Quantum Fields: An Introduction focuses on dynamical fields in non-relativistic physics. Written by a physicist for physicists, the book is designed to help readers develop analytical skills related to classical and quantum fields at the non-relativistic level, and think about the concepts and theory through numerous problems. In-depth yet accessible, the book presents new and conventional topics in a self-contained manner that beginners would find useful. A partial list of topics covered includes: Geometrical meaning of Legendre transformation in classical mechanics Dynamical symmetries in the context of Noether's theorem The derivation of the stress energy tensor of the electromagnetic field, the expression for strain energy in elastic bodies, and the Navier Stokes equation Concepts of right and left movers in case of a Fermi gas explained Functional integration is interpreted as a limit of a sequence of ordinary integrations Path integrals for one and two quantum particles and for...
A Classical Solution of Massive Yang-Mills Fields
Mogami, Tsuguo
2016-01-01
Recent researches on the solution of Schwinger-Dyson equations, as well as lattice simulations of pure QCD, suggest that the gluon propagator is massive. In this letter, we assume that the classical counterpart of this massive gluon field may be represented with the equation of motion for Yang-Mills theory with a mass term added. A new classical solution is given for this equation. It is discussed that this solution may have some role in confinement.
Classical and quantum mechanics of diatomic molecules in tilted fields.
Arango, Carlos A; Kennerly, William W; Ezra, Gregory S
2005-05-08
We investigate the classical and quantum mechanics of diatomic molecules in noncollinear (tilted) static electric and nonresonant linearly polarized laser fields. The classical diatomic in tilted fields is a nonintegrable system, and we study the phase space structure for physically relevant parameter regimes for the molecule KCl. While exhibiting low-energy (pendular) and high-energy (free-rotor) integrable limits, the rotor in tilted fields shows chaotic dynamics at intermediate energies, and the degree of classical chaos can be tuned by changing the tilt angle. We examine the quantum mechanics of rotors in tilted fields. Energy-level correlation diagrams are computed, and the presence of avoided crossings quantified by the study of nearest-neighbor spacing distributions as a function of energy and tilting angle. Finally, we examine the influence of classical periodic orbits on rotor wave functions. Many wave functions in the tilted field case are found to be highly nonseparable in spherical polar coordinates. Localization of wave functions in the vicinity of classical periodic orbits, both stable and unstable, is observed for many states.
Classical-field model of the hydrogen atom
Rashkovskiy, Sergey A.
2017-02-01
It is shown that all of the basic properties of the hydrogen atom can be consistently described in terms of classical electrodynamics if instead of considering the electron to be a particle, we consider an electrically charged classical wave field—an "electron wave"—which is held by the electrostatic field of the proton. It is shown that quantum mechanics must be considered not as a theory of particles but as a classical field theory in the spirit of classical electrodynamics. In this case, we are not faced with difficulties in interpreting the results of the theory. In the framework of classical electrodynamics, all of the well-known regularities of the spontaneous emission of the hydrogen atom are obtained, which is usually derived in the framework of quantum electrodynamics. It is shown that there are no discrete states and discrete energy levels of the atom: the energy of the atom and its states change continuously. An explanation of the conventional corpuscular-statistical interpretation of atomic phenomena is given. It is shown that this explanation is only a misinterpretation of continuous deterministic processes. In the framework of classical electrodynamics, the nonlinear Schrödinger equation is obtained, which accounts for the inverse action of self-electromagnetic radiation of the electron wave and completely describes the spontaneous emissions of an atom.
Classical Effective Field Theory and Caged Black Holes
Kol, Barak
2007-01-01
Matched Asymptotic Expansion (MAE) is a useful technique in General Relativity and other fields whenever interaction takes place between physics at two different length scales. Here MAE is argued to be equivalent quite generally to Classical Effective Field Theory (ClEFT) where one (or more) of the zones is replaced by an effective theory whose terms are organized in order of increasing irrelevancy, as demonstrated by Goldberger and Rothstein in a certain gravitational context. The ClEFT perspective has advantages as the procedure is clearer, it allows a representation via Feynman diagrams, and divergences can be regularized and renormalized in standard field theoretic methods. As a side product we obtain a wide class of classical examples of regularization and renormalization, concepts which are usually associated with Quantum Field Theories. We demonstrate these ideas through the thermodynamics of caged black holes, both simplifying the non-rotating case, and computing the rotating case. In particular we ar...
DRF90 : a polarizable force field
Swart, M.; van Duijnen, P. Th.
2006-01-01
The direct reaction field (DRF) approach has proven to be a useful tool to investigate the influence of solvents on the quantum/classical behaviour of solute molecules. In this paper, we report the latest extension of this DRF approach, which consists of the gradient of the completely classical ener
Classical Electromagnetic Field Theory in the Presence of Magnetic Sources
Institute of Scientific and Technical Information of China (English)
LI Kang(李康); CHEN Wen-Jun(陈文俊); NAON Carlos M.
2003-01-01
Using two new well-defined four-dimensional potential vectors, we formulate the classical Maxwell field theory in a form which has manifest Lorentz covariance and SO(2) duality symmetry in the presence of magnetic sources.We set up a consistent Lagrangian for the theory. Then from the action principle we obtain both Maxwell's equation and the equation of motion of a dyon moving in the electromagnetic field.
Exact solutions for classical Yang-Mills fields
2014-01-01
We provide a set of exact solutions of the classical Yang-Mills equations. They have the property to satisfy a massive dispersion relation and hold in all gauges. These solutions can be used to describe the vacuum of the quantum Yang-Mills theory and so, they provide a general framework to build a quantum field theory. The components of the field become separated on a generic gauge but are all equal just in the Lorenz (Landau) gauge.
Scalar Field Dynamics Classical, Quantum and in Between
Salle, M; Vink, Jeroen C
2000-01-01
Using a Hartree ensemble approximation, we investigate the dynamics of the \\phi^4 model in 1+1 dimensions. We find that the fields initially thermalize with a Bose-Einstein distribution for the fields. Gradually, however, the distribution changes towards classical equipartition. Using suitable initial conditions quantum thermalization is achieved much faster than the onset of this undesirable equipartition. We also show how the numerical efficiency of our method can be significantly improved.
Classical electromagnetic field theory in the presence of magnetic sources
Chen, W J; Naón, C M; Chen, Wen-Jun; Li, Kang
2001-01-01
Using two new well defined 4-dimensional potential vectors, we formulate the classical Maxwell's field theory in a form which has manifest Lorentz covariance and SO(2) duality symmetry in the presence of magnetic sources. We set up a consistent Lagrangian for the theory. Then from the action principle we get both Maxwell's equation and the equation of motion of a dyon moving in the electro-magnetic field.
Classical Scalar Fields and Violations of the Second Law
Ford, L H; Roman, Thomas A.
2001-01-01
It has been recently shown that classical non-minimally coupled scalar fields can violate all of the standard energy conditions in general relativity. Violations of the null and averaged null energy conditions obtainable with such fields have been suggested as possible exotic matter candidates required for the maintenance of traversable wormholes. In this paper, we demonstrate that if such fields exist, they could be used to produce large negative energy fluxes and macroscopic violations of the generalized second law of thermodynamics. This would appear to present a serious problem, as such fields are widely used in many areas of modern theoretical physics.
Classical tunneling as a consequence of radiation reaction forces
Denef, Frederik; Raeymaekers, Joris; Studer, Urban M.; Troost, Walter
1997-09-01
We show that the classical equation of motion of a radiating charged point particle (the Lorentz-Dirac equation) has ``tunneling'' solutions. For a given initial position and velocity we find that, contrary to common belief, several different physically acceptable solutions exist for a range of initial data. Both features are demonstrated for a rectangular barrier. To check that these phenomena are not dependent on the discontinuities of the potential, we also study in detail the solutions for a smoothened (single) potential step.
Green, D. G.; Harvey, C. N.
2015-07-01
We present the Fortran program SIMLA, which is designed for the study of charged particle dynamics in laser and other background fields. The dynamics can be determined classically via the Lorentz force and Landau-Lifshitz equations or, alternatively, via the simulation of photon emission events determined by strong-field quantum-electrodynamics amplitudes and implemented using Monte-Carlo routines. Multiple background fields can be included in the simulation and, where applicable, the propagation direction, field type (plane wave, focussed paraxial, constant crossed, or constant magnetic), and time envelope of each can be independently specified.
Exact solutions for classical Yang-Mills fields
Frasca, Marco
2014-01-01
Some years ago we displayed a set of classical solutions for the classical Yang-Mills field theory having the property to satisfy a dispersion relation typical of a massive theory. But such solutions seemed to be exact only in the Landau gauge making all the argument an asymptotic one for the most general case of a generic gauge. These solutions can be used to describe the vacuum of the quantum Yang-Mills theory and so, to prove that they are always exact can grant a general framework to build a quantum field theory. Here we show that these solutions are always exact changing just the normalization factor. The components of the field become separated on a generic gauge being all equal just in the Landau gauge.
Classical solutions for the Carroll-Field-Jackiw-Proca electrodynamics
Casana, Rodolfo; Santos, Carlos E H
2008-01-01
In the present work, we investigate classical solutions of the Maxwell-Carroll-Field-Jackiw-Proca (MCFJP) electrodynamics for the cases a purely timelike and spacelike Lorentz-violating (LV) background. Starting from the MCFJP Lagrangian and the associated wave equations written for the potential four-vector, the tensor form of the Green function is achieved. In the timelike case, the components of the stationary Green function are explicitly written. The classical solutions for the electric and magnetic field strengths are then evaluated, being observed that the electric sector is not modified by the LV background, keeping the Maxwell-Proca behavior. The magnetic field associated with a charge in uniform motion presents an oscillating behavior that also provides an oscillating MCFJ solution (in the limit of a vanishing background), but does not recover the Maxwell-Proca solution in the limit of vanishing background. In the spacelike case, the stationary Green function is written and also explicitly carried o...
Noether symmetric classical and quantum scalar field cosmology
Vakili, Babak
2011-01-01
We study the evolution of a two dimensional minisuperspace cosmological model in classical and quantum levels by the Noether symmetry approach. The phase space variables turn out to correspond to the scale factor of a Friedmann-Robertson-Walker (FRW) model and a scalar field with which the action of the model is augmented. It is shown that the minisuperspace of such a model is a two dimensional manifold with vanishing Ricci scalar. We present a coordinate transformation which cast the corresponding minisuper metric to a Minkowskian or Euclidean one according to the choices of an ordinary or phantom model for the scalar field. Then, the Noether symmetry of such a cosmological model is investigated by utilizing the behavior of the corresponding Lagrangian under the infinitesimal generators of the desired symmetry. We explicitly calculate the form of the scalar field potential functions for which such symmetries exist. For these potential functions, the exact classical and quantum solutions in the cases where th...
From the classical self-force problem to the foundations of quantum mechanics and beyond
2012-01-01
Classical electrodynamics and general relativity are successful non-theories: Plagued by the self-force problem, both are ill defined yet extremely practical. The paradox of a `practical non theory' is resolved in the current paper by showing that the experimentally valid content of classical electrodynamics can be extracted from a set of axioms, or constitutive relations, circumventing the ill-definedness of the self-force. A concrete realization of these constitutive relations by a well def...
Exact Classical and Quantum Dynamics in Background Electromagnetic Fields
Heinzl, Tom; Ilderton, Anton
2017-03-01
Analytic results for (Q)ED processes in external fields are limited to a few special cases, such as plane waves. However, the strong focusing of intense laser fields implies a need to go beyond the plane wave model. By exploiting Poincaré symmetry and superintegrability we show how to construct, and solve without approximation, new models of laser-matter interactions. We illustrate the method with a model of a radially polarized (TM) laser beam, for which we exactly determine the classical orbits and quantum wave functions. Including in this way the effects of transverse field structure should improve predictions and analyses for experiments at intense laser facilities.
Reactive Force Fields via Explicit Valency
Kale, Seyit
Computational simulations are invaluable in elucidating the dynamics of biological macromolecules. Unfortunately, reactions present a fundamental challenge. Calculations based on quantum mechanics can predict bond formation and rupture; however they suffer from severe length- and time-limitations. At the other extreme, classical approaches provide orders of magnitude faster simulations; however they regard chemical bonds as immutable entities. A few exceptions exist, but these are not always trivial to adopt for routine use. We bridge this gap by providing a novel, pseudo-classical approach, based on explicit valency. We unpack molecules into valence electron pairs and atomic cores. Particles bear ionic charges and interact via pairwise-only potentials. The potentials are informed of quantum effects in the short-range and obey dissociation limits in the long-range. They are trained against a small set of isolated species, including geometries and thermodynamics of small hydrides and of dimers formed by them. The resulting force field captures the essentials of reactivity, polarizability and flexibility in a simple, seamless setting. We call this model LEWIS, after the chemical theory that inspired the use of valence pairs. Following the introduction in Chapter 1, we initially focus on the properties of water. Chapter 2 considers gas phase clusters. To transition to the liquid phase, Chapter 3 describes a novel pairwise long-range compensation that performs comparably to infinite lattice summations. The approach is suited to ionic solutions in general. In Chapters 4 and 5, LEWIS is shown to correctly predict the dipolar and quadrupolar response in bulk liquid, and can accommodate proton transfers in both acid and base. Efficiency permits the study of proton defects at dilutions not accessible to experiment or quantum mechanics. Chapter 6 discusses explicit valency approaches in other hydrides, forming the basis of a reactive organic force field. Examples of simple
Transition States from Empirical Force Fields
DEFF Research Database (Denmark)
Jensen, Frank; Norrby, Per-Ola
2003-01-01
This is an overview of the use of empirical force fields in the study of reaction mechanisms. EVB-type methods (including RFF and MCMM) produce full reaction surfaces by mixing, in the simplest case, known force fields describing reactants and products. The SEAM method instead locates approximate...
Deriving force field parameters for coordination complexes
DEFF Research Database (Denmark)
Norrby, Per-Ola; Brandt, Peter
2001-01-01
The process of deriving molecular mechanics force fields for coordination complexes is outlined. Force field basics are introduced with an emphasis on special requirements for metal complexes. The review is then focused on how to set up the initial model, define the target, refine the parameters,...
BOOK REVIEW: Classical Solutions in Quantum Field Theory Classical Solutions in Quantum Field Theory
Mann, Robert
2013-02-01
Quantum field theory has evolved from its early beginnings as a tool for understanding the interaction of light with matter into a rather formidable technical paradigm, one that has successfully provided the mathematical underpinnings of all non-gravitational interactions. Over the eight decades since it was first contemplated the methods have become increasingly more streamlined and sophisticated, yielding new insights into our understanding of the subatomic world and our abilities to make clear and precise predictions. Some of the more elegant methods have to do with non-perturbative and semiclassical approaches to the subject. The chief players here are solitons, instantons, and anomalies. Over the past three decades there has been a steady rise in our understanding of these objects and of our ability to calculate their effects and implications for the rest of quantum field theory. This book is a welcome contribution to this subject. In 12 chapters it provides a clear synthesis of the key developments in these subjects at a level accessible to graduate students that have had an introductory course to quantum field theory. In the author's own words it provides both 'a survey and an overview of this field'. The first half of the book concentrates on solitons--kinks, vortices, and magnetic monopoles--and their implications for the subject. The reader is led first through the simplest models in one spatial dimension, into more sophisticated cases that required more advanced topological methods. The author does quite a nice job of introducing the various concepts as required, and beginning students should be able to get a good grasp of the subject directly from the text without having to first go through the primary literature. The middle part of the book deals with the implications of these solitons for both cosmology and for duality. While the cosmological discussion is quite nice, the discussion on BPS solitons, supersymmetry and duality is rather condensed. It is
Classical solutions for the Carroll-Field-Jackiw-Proca electrodynamics
Casana, Rodolfo; Ferreira, Manoel M., Jr.; Santos, Carlos E. H.
2008-07-01
In the present work, we investigate classical solutions of the Maxwell-Carroll-Field-Jackiw-Proca (MCFJP) electrodynamics for the cases of a purely timelike and spacelike Lorentz-violating (LV) background. Starting from the MCFJP Lagrangian and the associated wave equations written for the potential four-vector, the tensor form of the Green function is achieved. In the timelike case, the components of the stationary Green function are explicitly written. The classical solutions for the electric and magnetic field strengths are then evaluated, being observed that the electric sector is not modified by the LV background, keeping the Maxwell-Proca behavior. The magnetic field associated with a charge in uniform motion presents an oscillating behavior that also provides an oscillating MCFJ solution (in the limit of a vanishing Proca mass), but does not recover the Maxwell-Proca solution in the limit of vanishing background. In the spacelike case, the stationary Green function is written and also explicitly carried out in the regime of a small background. The electric and magnetic fields reveal to possess an exponentially decaying behavior, that recover the Maxwell-Proca solutions.
Khrennikov, Andrei
2011-03-01
The idea that quantum randomness can be reduced to randomness of classical fields (fluctuating at time and space scales which are essentially finer than scales approachable in modern quantum experiments) is rather old. Various models have been proposed, e.g., stochastic electrodynamics or the semiclassical model. Recently a new model, so called prequantum classical statistical field theory (PCSFT), was developed. By this model a "quantum system" is just a label for (so to say "prequantum") classical random field. Quantum averages can be represented as classical field averages. Correlations between observables on subsystems of a composite system can be as well represented as classical correlations. In particular, it can be done for entangled systems. Creation of such classical field representation demystifies quantum entanglement. In this paper we show that quantum dynamics (given by Schrödinger's equation) of entangled systems can be represented as the stochastic dynamics of classical random fields. The "effect of entanglement" is produced by classical correlations which were present at the initial moment of time, cf. views of Albert Einstein.
Semi-Classical field theory as Decoherence Free Subspaces
Varela, Jaime
2014-01-01
We formulate semi-classical field theory as an approximate decoherence-free-subspace of a finite-dimensional quantum-gravity hilbert space. A complementarity construction can be realized as a unitary transformation which changes the decoherence-free-subspace. This can be translated to signify that field theory on a global slice, in certain space-times, is the simultaneous examination of two different superselected sectors of a gauge theory. We posit that a correct course graining procedure of quantum gravity should be WKB states propagating in a curved background in which particles exiting a horizon have imaginary components to their phases. The field theory appears non-unitary, but it is due to the existence of approximate decoherence free sub-spaces. Furthermore, the importance of operator spaces in the course-graining procedure is discussed. We also briefly touch on Firewalls.
On the number of soft quanta in classical field configurations
Mueck, Wolfgang
2013-01-01
A central point in the large-N portrait of black holes proposed by Dvali and Gomez is the estimate of the number of soft quanta that make up the classical gravitational field. It is shown here that the coherent state formalism provides a way to calculate that number directly. As a consequence, the average energy of the quanta is such that the typical geometric size of the field source can be roughly interpreted as their de Broglie wavelength. The calculation is done for the electromagnetic field and for Newtonian gravity, and it is argued that the number of soft quanta should be unchanged in General Relativity due to the long range nature of gravity.
Quantum Mind from a Classical Field Theory of the Brain
Zizzi, Paola
2011-01-01
We suggest that, with regard to a theory of quantum mind, brain processes can be described by a classical, dissipative, non-abelian gauge theory. In fact, such a theory has a hidden quantum nature due to its non-abelian character, which is revealed through dissipation, when the theory reduces to a quantum vacuum, where temperatures are of the order of absolute zero, and coherence of quantum states is preserved. We consider in particular the case of pure SU(2) gauge theory with a special anzatz for the gauge field, which breaks Lorentz invariance. In the ansatz, a contraction mapping plays the role of dissipation. In the limit of maximal dissipation, which corresponds to the attractive fixed point of the contraction mapping, the gauge fields reduce, up to constant factors, to the Pauli quantum gates for one-qubit states. Then tubuline-qubits can be processed in the quantum vacuum of the classical field theory of the brain, where decoherence is avoided due to the extremely low temperature. Finally, we interpret...
Solar Force-free Magnetic Fields
Wiegelmann, Thomas
2012-01-01
The structure and dynamics of the solar corona is dominated by the magnetic field. In most areas in the corona magnetic forces are so dominant that all non-magnetic forces like plasma pressure gradient and gravity can be neglected in the lowest order. This model assumption is called the force-free field assumption, as the Lorentz force vanishes. This can be obtained by either vanishing electric currents (leading to potential fields) or the currents are co-aligned with the magnetic field lines. First we discuss a mathematically simpler approach that the magnetic field and currents are proportional with one global constant, the so-called linear force-free field approximation. In the generic case, however, the relation between magnetic fields and electric currents is nonlinear and analytic solutions have been only found for special cases, like 1D or 2D configurations. For constructing realistic nonlinear force-free coronal magnetic field models in 3D, sophisticated numerical computations are required and boundar...
Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field
Savelyev, Alexey; MacKerell, Alexander D.
2014-01-01
Recently we presented a first-generation all-atom Drude polarizable force field for DNA based on the classical Drude oscillator model, focusing on optimization of key dihedral angles followed by extensive validation of the force field parameters. Presently, we describe the procedure for balancing the electrostatic interactions between ions, water, and DNA as required for development of the Drude force field for DNA. The proper balance of these interactions is shown to impact DNA stability and...
Lie Groupoids in Classical Field Theory I: Noether's Theorem
Costa, Bruno T; Pêgas, Luiz Henrique P
2015-01-01
In the two papers of this series, we initiate the development of a new approach to implementing the concept of symmetry in classical field theory, based on replacing Lie groups/algebras by Lie groupoids/algebroids, which are the appropriate mathematical tools to describe local symmetries when gauge transformations are combined with space-time transformations. Here, we outline the basis of the program and, as a first step, show how to (re)formulate Noether's theorem about the connection between symmetries and conservation laws in this approach.
Conformal Field Theory Correlators from Classical Scalar Field Theory on $AdS_{d+1}$
Mück, W; Mueck, Wolfgang
1998-01-01
We use the correspondence between scalar field theory on $AdS_{d+1}$ and a conformal field theory on $R^d$ to calculate the 3- and 4-point functions of the latter. The classical scalar field theory action is evaluated at tree level.
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Chmiela, Stefan; Sauceda, Huziel E; Poltavsky, Igor; Schütt, Kristof; Müller, Klaus-Robert
2016-01-01
Using conservation of energy -- a fundamental property of closed classical and quantum mechanical systems -- we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential-energy surfaces of intermediate-size molecules with an accuracy of 0.3 kcal/mol for energies and 1 kcal/mol/{\\AA} for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations...
A formally exact field theory for classical systems at equilibrium
Energy Technology Data Exchange (ETDEWEB)
Di Caprio, D; Badiali, J P [Laboratoire d' Electrochimie et de Chimie Analytique, UMR 7575, UPMC Univ Paris 06, CNRS, ENSCP, Universite Paris 6, Bat. F74, B P 39, 4, Place Jussieu, 75230 Paris Cedex 05 (France)], E-mail: dicaprio@ccr.jussieu.fr
2008-03-28
We propose a formally exact statistical field theory for describing classical fluids with ingredients similar to those introduced in quantum field theory. We consider the following essential and related problems: (i) how to find the correct field functional (Hamiltonian) which determines the partition function, (ii) how to introduce in a field theory the equivalent of the indiscernibility of particles, and (iii) how to test the validity of this approach. We can use a simple Hamiltonian in which a local functional transposes, in terms of fields, the equivalent of the indiscernibility of particles. The diagrammatic expansion and the renormalization of this term are presented. This corresponds to a non-standard problem in Feynman expansion and requires a careful investigation. Then a non-local term associated with an interaction pair potential is introduced in the Hamiltonian. It has been shown that there exists a mapping between this approach and the standard statistical mechanics given in terms of Mayer function expansion. We show on three properties (the chemical potential, the so-called contact theorem and the interfacial properties) that in the field theory the correlations are shifted on non-usual quantities. Some perspectives of the theory also are given.
Classical and quantum particle dynamics in univariate background fields
Heinzl, Thomas; King, Ben
2016-01-01
We investigate deviations from the plane wave model in the interaction of charged particles with strong electromagnetic fields. A general result is that integrability of the dynamics is lost when going from lightlike to timelike or spacelike field dependence. For a special scenario in the classical regime we show how the radiation spectrum in the spacelike (undulator) case becomes well-approximated by the plane wave model in the high energy limit, despite the two systems being Lorentz inequivalent. In the quantum problem, there is no analogue of the WKB-exact Volkov solution. Nevertheless, WKB and uniform-WKB approaches give good approximations in all cases considered. Other approaches that reduce the underlying differential equations from second to first order are found to miss the correct physics for situations corresponding to barrier transmission and wide-angle scattering.
Latfield2: A c++ library for classical lattice field theory
David, Daverio; Bevis, Neil
2015-01-01
latfield2 is a C++ library designed to simplify writing parallel codes for solving partial differen- tial equations, developed for application to classical field theories in particle physics and cosmology. It is a significant rewrite of the latfield framework, moving from a slab domain decomposition to a rod decomposition, where the last two dimension of the lattice are scattered into a two dimensional process grid. Parallelism is implemented using the Message Passing Interface (MPI) standard, and hidden in the basic objects of grid-based simulations: Lattice, Site and Field. It comes with an integrated parallel fast Fourier transform, and I/O server class permitting computation to continue during the writing of large files to disk. latfield2 has been used for production runs on tens of thousands of processor elements, and is expected to be scalable to hundreds of thousands.
Geometry of Lagrangian First-order Classical Field Theories
Echeverría-Enríquez, A; Román-Roy, N; Echeverr\\'ia-Enr\\'iquez, Arturo; Muñoz-Lecanda, Miguel C.; Román-Roy, Narciso
1996-01-01
We construct a lagrangian geometric formulation for first-order field theories using the canonical structures of first-order jet bundles, which are taken as the phase spaces of the systems in consideration. First of all, we construct all the geometric structures associated with a first-order jet bundle and, using them, we develop the lagrangian formalism, defining the canonical forms associated with a lagrangian density and the density of lagrangian energy, obtaining the {\\sl Euler-Lagrange equations} in two equivalent ways: as the result of a variational problem and developing the {\\sl jet field formalism} (which is a formulation more similar to the case of mechanical systems). A statement and proof of Noether's theorem is also given, using the latter formalism. Finally, some classical examples are briefly studied.
Principles of physics from quantum field theory to classical mechanics
Jun, Ni
2014-01-01
This book starts from a set of common basic principles to establish the formalisms in all areas of fundamental physics, including quantum field theory, quantum mechanics, statistical mechanics, thermodynamics, general relativity, electromagnetic field, and classical mechanics. Instead of the traditional pedagogic way, the author arranges the subjects and formalisms in a logical-sequential way, i.e. all the formulas are derived from the formulas before them. The formalisms are also kept self-contained. Most of the required mathematical tools are also given in the appendices. Although this book covers all the disciplines of fundamental physics, the book is concise and can be treated as an integrated entity. This is consistent with the aphorism that simplicity is beauty, unification is beauty, and thus physics is beauty. The book may be used as an advanced textbook by graduate students. It is also suitable for physicists who wish to have an overview of fundamental physics. Readership: This is an advanced gradua...
Generalized Faraday law derived from classical forces in a rotating frame
Choi, Taeseung
2009-01-01
We show the additional spin dependent classical force due to the rotation of an electron spin's rest frame is essential to derive a spin-Faraday law by using an analogy with the usual Faraday law. The contribution of the additional spin dependent force to the spin-Faraday law is the same as that of the spin geometric phase. With this observations, Faraday law is generalized to include both the usual Faraday and the spin-Faraday laws in a unified manner.
Global classical solution to the inelastic Boltzmann equation with potential force
Wang, Xiaolong; Jiang, Zhenglu
2017-08-01
In this paper, motivated by Guo [Commun. Math. Phys. 218(2), 293-313 (2001)], we construct the global classical solution to the inelastic Boltzmann equation with potential force by using the standard contraction mapping theorem. Moreover, the dispersion estimates of the solution are obtained.
Accurate Force Field Development for Modeling Conjugated Polymers.
DuBay, Kateri H; Hall, Michelle Lynn; Hughes, Thomas F; Wu, Chuanjie; Reichman, David R; Friesner, Richard A
2012-11-13
The modeling of the conformational properties of conjugated polymers entails a unique challenge for classical force fields. Conjugation imposes strong constraints upon bond rotation. Planar configurations are favored, but the concomitantly shortened bond lengths result in moieties being brought into closer proximity than usual. The ensuing steric repulsions are particularly severe in the presence of side chains, straining angles, and stretching bonds to a degree infrequently found in nonconjugated systems. We herein demonstrate the resulting inaccuracies by comparing the LMP2-calculated inter-ring torsion potentials for a series of substituted stilbenes and bithiophenes to those calculated using standard classical force fields. We then implement adjustments to the OPLS-2005 force field in order to improve its ability to model such systems. Finally, we show the impact of these changes on the dihedral angle distributions, persistence lengths, and conjugation length distributions observed during molecular dynamics simulations of poly[2-methoxy-5-(2'-ethylhexyloxy)-p-phenylene vinylene] (MEH-PPV) and poly 3-hexylthiophene (P3HT), two of the most widely used conjugated polymers.
Chiral effective field theory and nuclear forces
Machleidt, R
2011-01-01
We review how nuclear forces emerge from low-energy QCD via chiral effective field theory. The presentation is accessible to the non-specialist. At the same time, we also provide considerable detailed information (mostly in appendices) for the benefit of researchers who wish to start working in this field.
A New Force-Matched Reactive Force Field for Bulk Water Under Extreme Thermodynamic Conditions
Fried, Laurence; Koziol, Lucas
2015-06-01
A many-body classical force field is presented for water under dissociative thermodynamic conditions. The force field is optimized by force-matching to ab initio molecular dynamics (AIMD) simulations calculated with Density Functional Theory (DFT). The force field contains short-ranged central and many-body over-coordination terms, and long-range Ewald electrostatics. It is optimized and tested on water at density 1.5 g/mL and 2000 K, which is approximately 10% dissociated according to DFT. Molecular dynamics simulations closely reproduce DFT radial distribution functions, as well as the distribution of wat and dissociation products. The calculated atomic self-diffusion constants appear about 50% lower than in DFT, although precise comparison is impossible due to the short timescale accessible to AIMD (about 20 ps). The force field is also compared to ReaxFF using the CHO parameter set of Chenowith et al. ReaxFF structural and dynamical properties are in overall fair agreement with DFT, although ReaxFF water is not dissociative at these conditions. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.
Enhancing Quantum Discord in Cavity QED by Applying Classical Driving Field
Institute of Scientific and Technical Information of China (English)
QIAN Yi; XU Jing-Bo
2012-01-01
We investigate the quantum discord dynamics in a cavity quantum electrodynamics system, which consists of two noninteracting two-level atoms driven by independent optical Gelds and classical fields, and find that the quantum discord vanishes only asymptotically although entanglement disappears suddenly during the time evolution in the absence of classical fields. It is shown that the amount of quantum discord can be increased by adjusting the classical driving fields because the increasing degree of the amount of quantum mutual information is greater than classical correlation by applying the classical driving fields. Finally, the influence of the classical driving field on the fidelity of the system is also examined.%We investigate the quantum discord dynamics in a cavity quantum electrodynamics system,which consists of two noninteracting two-level atoms driven by independent optical fields and classical fields,and find that the quantum discord vanishes only asymptotically although entanglement disappears suddenly during the time evolution in the absence of classical fields.It is shown that the amount of quantum discord can be increased by adjusting the classical driving fields because the increasing degree of the amount of quantum mutual information is greater than classical correlation by applying the classical driving fields.Finally,the influence of the classical driving field on the fidelity of the system is also examined.
On the construction of classical superstring field theories
Energy Technology Data Exchange (ETDEWEB)
Konopka, Sebastian Johann Hermann
2016-07-01
This thesis describes the construction of classical superstring field theories based on the small Hilbert space. First we describe the traditional construction of perturbative superstring theory as an integral over the supermoduli space of type II world sheets. The geometry of supermoduli space dictates many algebraic properties of the string field theory action. In particular it allows for an algebraisation of the construction problem for classical superstring field theories in terms of homotopy algebras. Next, we solve the construction problem for open superstrings based on Witten's star product. The construction is recursive and involves a choice of homotopy operator for the zero mode of the η-ghost. It turns out that the solution can be extended to the Neveu-Schwarz subsectors of all superstring field theories. The recursive construction involves a hierarchy of string products at various picture deficits. The construction is not entirely natural, but it is argued that different choices give rise to solutions related by a field redefinition. Due to the presence of odd gluing parameters for Ramond states the extension to full superstring field theory is non-trivial. Instead, we construct gauge-invariant equations of motion for all superstring field theories. The realisation of spacetime supersymmetry in the open string sector is highly non-trivial and is described explicitly for the solution based on Witten's star product. After a field redefinition the non-polynomial equations of motion and the small Hilbert space constraint become polynomial. This polynomial system is shown to be supersymmetric. Quite interestingly, the supersymmetry algebra closes only up to gauge transformations. This indicates that only the physical phase space realizes N=1 supersymmetry. Apart from the algebraic constraints dictated by the geometry of supermoduli space the equations of motion or action should reproduce the traditional string S-matrix. The S-matrix of a field
Combining configurational energies and forces for molecular force field optimization
Vlcek, Lukas; Sun, Weiwei; Kent, Paul R. C.
2017-10-01
While quantum chemical simulations have been increasingly used as an invaluable source of information for atomistic model development, the high computational expenses typically associated with these techniques often limit thorough sampling of the systems of interest. It is therefore of great practical importance to use all available information as efficiently as possible, and in a way that allows for consistent addition of constraints that may be provided by macroscopic experiments. Here we propose a simple approach that combines information from configurational energies and forces generated in a molecular dynamics simulation to increase the effective number of samples. Subsequently, this information is used to optimize a molecular force field by minimizing the statistical distance similarity metric. We illustrate the methodology on an example of a trajectory of configurations generated in equilibrium molecular dynamics simulations of argon and water and compare the results with those based on the force matching method.
The principle of stationary nonconservative action for classical mechanics and field theories
Galley, Chad R; Stein, Leo C
2014-01-01
We further develop a recently introduced variational principle of stationary action for problems in nonconservative classical mechanics and extend it to classical field theories. The variational calculus used is consistent with an initial value formulation of physical problems and allows for time-irreversible processes, such as dissipation, to be included at the level of the action. In this formalism, the equations of motion are generated by extremizing a nonconservative action $\\mathcal{S}$, which is a functional of a doubled set of degrees of freedom. The corresponding nonconservative Lagrangian contains a potential $K$ which generates nonconservative forces and interactions. Such a nonconservative potential can arise in several ways, including from an open system interacting with inaccessible degrees of freedom or from integrating out or coarse-graining a subset of variables in closed systems. We generalize Noether's theorem to show how Noether currents are modified and no longer conserved when $K$ is non-...
Energy, Momentum, and Force in Classical Electrodynamics: Application to Negative-index Media
Mansuripur, Masud; 10.1016/j.optcom.2010.06.101
2012-01-01
The classical theory of electromagnetism is based on Maxwell's macroscopic equations, an energy postulate, a momentum postulate, and a generalized form of the Lorentz law of force. These seven postulates constitute the foundation of a complete and consistent theory, thus eliminating the need for physical models of polarization P and magnetization M - these being the distinguishing features of Maxwell's macroscopic equations. In the proposed formulation, P(r,t) and M(r,t) are arbitrary functions of space and time, their physical properties being embedded in the seven postulates of the theory. The postulates are self-consistent, comply with special relativity, and satisfy the laws of conservation of energy, linear momentum, and angular momentum. The Abraham momentum density p_EM(r,t)= E(r,t)\\timesH(r,t)/c^2 emerges as the universal electromagnetic momentum that does not depend on whether the field is propagating or evanescent, and whether or not the host media are homogeneous, transparent, isotropic, linear, di...
Machine learning of accurate energy-conserving molecular force fields
Chmiela, Stefan; Tkatchenko, Alexandre; Sauceda, Huziel E.; Poltavsky, Igor; Schütt, Kristof T.; Müller, Klaus-Robert
2017-01-01
Using conservation of energy—a fundamental property of closed classical and quantum mechanical systems—we develop an efficient gradient-domain machine learning (GDML) approach to construct accurate molecular force fields using a restricted number of samples from ab initio molecular dynamics (AIMD) trajectories. The GDML implementation is able to reproduce global potential energy surfaces of intermediate-sized molecules with an accuracy of 0.3 kcal mol−1 for energies and 1 kcal mol−1 Å̊−1 for atomic forces using only 1000 conformational geometries for training. We demonstrate this accuracy for AIMD trajectories of molecules, including benzene, toluene, naphthalene, ethanol, uracil, and aspirin. The challenge of constructing conservative force fields is accomplished in our work by learning in a Hilbert space of vector-valued functions that obey the law of energy conservation. The GDML approach enables quantitative molecular dynamics simulations for molecules at a fraction of cost of explicit AIMD calculations, thereby allowing the construction of efficient force fields with the accuracy and transferability of high-level ab initio methods. PMID:28508076
Generalized Faraday law derived from classical forces in a rotating frame
Energy Technology Data Exchange (ETDEWEB)
Choi, Taeseung [Seoul Women' s University, Seoul (Korea, Republic of)
2010-06-15
We show that an additional spin-dependent classical force due to the rotation of an electron spin's rest frame is essential to derive a spin-Faraday law that has the same form as the usual Faraday law. We show that the contribution of the additional spin-dependent force to the spin-Faraday law is the same as the time derivative of the spin geometric phase. With this observations, the spin-Faraday law is generalized to include both an Aharonov-Casher (AC) effect and a scalar AC effect in a unified manner.
Vaccinology of classical swine fever: from lab to field
Oirschot, van J.T.
2003-01-01
There are two types of classical swine fever vaccines available: the classical live and the recently developed E2 subunit vaccines. The live Chinese strain vaccine is the most widely used. After a single vaccination, it confers solid immunity within a few days that appears to persist lifelong. The E
Vaccinology of classical swine fever: from lab to field
Oirschot, van J.T.
2003-01-01
There are two types of classical swine fever vaccines available: the classical live and the recently developed E2 subunit vaccines. The live Chinese strain vaccine is the most widely used. After a single vaccination, it confers solid immunity within a few days that appears to persist lifelong. The
The interoperability force in the ERP field
Boza, Andrés; Cuenca, Llanos; Poler, Raúl; Michaelides, Zenon
2015-04-01
Enterprise resource planning (ERP) systems participate in interoperability projects and this participation sometimes leads to new proposals for the ERP field. The aim of this paper is to identify the role that interoperability plays in the evolution of ERP systems. To go about this, ERP systems have been first identified within interoperability frameworks. Second, the initiatives in the ERP field driven by interoperability requirements have been identified from two perspectives: technological and business. The ERP field is evolving from classical ERP as information system integrators to a new generation of fully interoperable ERP. Interoperability is changing the way of running business, and ERP systems are changing to adapt to the current stream of interoperability.
Classical-field description of the quantum effects in the light-atom interaction
Rashkovskiy, Sergey A
2016-01-01
In this paper I show that light-atom interaction can be described using purely classical field theory without any quantization. In particular, atom excitation by light that accounts for damping due to spontaneous emission is fully described in the framework of classical field theory. I show that three well-known laws of the photoelectric effect can also be derived and that all of its basic properties can be described within classical field theory.
Molecular simulations of primary alkanolamines using an extendable force field.
Simond, Mickaël R; Ballerat-Busserolles, Karine; Coxam, Jean-Yves; Pádua, Agílio A H
2012-12-07
A classical force field is proposed for the molecular simulation of primary alkanolamines containing a NH(2)-C-C-OH backbone. A method is devised to take into account the polar (H-bonding) environment of the alkanolamines by calculating electrostatic charges in the presence of explicit solvent molecules. The force field does not use a universal set of charges, but is rather constructed by following a general method for obtaining specific charges for the different alkanolamines. The model is parameterized on the two simplest primary alkanolamines and then validated by calculating thermodynamic properties of five other molecules. Experimental liquid densities and enthalpies of vaporization are also reported in order to complete existing literature data. The predicted ability of the force field is evaluated by comparing the simulation results with experimental densities and enthalpies of vaporization. Densities are predicted with an uncertainty of 1.5 % and enthalpies of vaporization with an uncertainty of 1 kJ mol(-1). A decomposition of the interaction energy into electrostatic and repulsive-dispersive interactions and an analysis of hydrogen-bond statistics lead to a complex picture. Some terms of these interactions are related to the molecular structure in a clear way, others are not. The results provide insights into the structure-property relations that contribute to a better description of the thermodynamic properties of alkanolamines.
First Principles Force Field for Metallic Tantalum
Strachan, Alejandro; Cagin, Tahir; Gulseren, Oguz; Mukherjee, Sonali; Cohen, Ronald E.; Goddard III, William A.
2002-01-01
We propose a general strategy to develop accurate Force Fields (FF) for metallic systems derived from ab initio quantum mechanical (QM) calculations; we illustrate this approach for tantalum. As input data to the FF we use the linearized augmented plane wave method (LAPW) with the generalized gradient approximation (GGA) to calculate: (i) the zero temperature equation of state (EOS) of Ta for bcc, fcc, and hcp crystal structures for pressures up to ~500 GPa. (ii) Elastic constants. (iii) We u...
Energy Technology Data Exchange (ETDEWEB)
Barbosa, Gabriel Duarte; Ferreira, Renata Rosa; Thibes, Ronaldo [Universidade Estadual do Sudoeste da Bahia (UESB), BA (Brazil)
2011-07-01
Full text: We consider a classical particle minimally coupled to an external electromagnetic field, in both non-relativistic and relativistic regimes. The coupling is constructed via the electromagnetic potential which is assumed to satisfy the classical Maxwell equations. We review Noether's theorem at classical level associating infinitesimal symmetries to conserved quantities. The fundamental space-time symmetries are investigated considering a non-relativistic action, a relativistic action in a particular reference frame and an explicitly Lorentz invariant Lagrangian. We work out in detail the corresponding conserved quantities for each case. The well-known Noether's theorem establishes a connection between continuous infinitesimal symmetries of the action and conserved quantities - given a particular action, for each infinitesimal symmetry there exists an explicit conserved quantity. In particular, a single particle subjected to an external electromagnetic field gives rise to an action which may enjoy space-time symmetries. For the non-relativistic particle, we analyze translations in space and time and spatial rotations, calculating the conserved quantities - linear momentum, energy and angular momentum. The relativistic particle enjoys space-time Lorentz symmetry. Thus we check the six symmetries of the homogeneous Lorentz group, corresponding to three spatial rotations and three boosts, and the four space-time translations extending to the non-homogeneous Lorentz group (Poincare group). We consider two distinct actions describing the relativistic particle minimally coupled to an external electromagnetic field - the first one describes the particle in a particular frame of reference enforcing the relativistic generalization of Newton's second law with the Lorentz force while the second one is obtained from a Lorentz scalar Lagrangian. In all cases the conserved quantities are explicitly calculated via Noether's theorem. (author)
Energy Technology Data Exchange (ETDEWEB)
Teo, L P [Faculty of Information Technology, Multimedia University, Jalan Multimedia, Cyberjaya, 63100, Selangor Darul Ehsan (Malaysia)], E-mail: lpteo@mmu.edu.my
2009-03-13
In this paper, the finite-temperature Casimir force acting on a two-dimensional Casimir piston due to an electromagnetic field is computed. It was found that if mixed boundary conditions are assumed on the piston and its opposite wall, then the Casimir force always tends to restore the piston toward the equilibrium position, regardless of the boundary conditions assumed on the walls transverse to the piston. In contrast, if pure boundary conditions are assumed on the piston and the opposite wall, then the Casimir force always tends to pull the piston toward the closer wall and away from the equilibrium position. The nature of the force is not affected by temperature. However, in the high-temperature regime, the magnitude of the Casimir force grows linearly with respect to temperature. This shows that the Casimir effect has a classical limit as has been observed in other literature.
Fu, Jian
2010-01-01
We demonstrate that a tensor product structure could be obtained by introducing pseudorandom phase sequences into classical fields with two orthogonal modes. Using classical fields modulated with pseudorandom phase sequences, we discuss efficient simulation of several typical quantum states, including product state, Bell states, GHZ state, and W state. By performing quadrature demodulation scheme, we could obtain the mode status matrix of the simulating classical fields, based on which we propose a sequence permutation mechanism to reconstruct the simulated quantum states. The research on classical simulation of quantum states is important, for it not only enables potential practical applications in quantum computation, but also provides useful insights into fundamental concepts of quantum mechanics.
Field theory and weak Euler-Lagrange equation for classical particle-field systems
Energy Technology Data Exchange (ETDEWEB)
Qin, Hong [PPPL; Burby, Joshua W [PPPL; Davidson, Ronald C [PPPL
2014-10-01
It is commonly believed that energy-momentum conservation is the result of space-time symmetry. However, for classical particle-field systems, e.g., Klimontovich-Maxwell and Klimontovich- Poisson systems, such a connection hasn't been formally established. The difficulty is due to the fact that particles and the electromagnetic fields reside on different manifolds. To establish the connection, the standard Euler-Lagrange equation needs to be generalized to a weak form. Using this technique, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived.
A Four-Dimensional Continuum Theory of Space-Time and the Classical Physical Fields
Directory of Open Access Journals (Sweden)
Suhendro I.
2007-10-01
Full Text Available In this work, we attempt to describe the classical physical fields of gravity, electromagnetism, and the so-called intrinsic spin (chirality in terms of a set of fully geometrized constitutive equations. In our formalism, we treat the four-dimensional space-time continuum as a deformable medium and the classical fields as intrinsic stress and spin fields generated by infinitesimal displacements and rotations in the space-time continuum itself. In itself, the unifying continuum approach employed herein may suggest a possible unified field theory of the known classical physical fields.
Quantum Electrodynamics Basis of Classical-Field High-Harmonic Generation Theory
Institute of Scientific and Technical Information of China (English)
王兵兵; 高靓辉; 傅盘铭; 郭东升; R. R. Freeman
2001-01-01
From the nonperturbative quantum electrodynamics theory, we derive the Landau-Dykhne formula which represents the quantum-mechanical formulation of the three-step model. These studies provide a basis for the classical-field approaches to high-order harmonic generation and justify some assumptions used in classical-field modelling.
Management of change through force field analysis.
Baulcomb, Jean Sandra
2003-07-01
Today's NHS is rapidly changing, placing more emphasis on the managerial responsibilities of ward managers. Managing change is seen as being skilled at creating, acquiring and transferring knowledge to reflect new knowledge and insights. Defining core concepts is often difficult and requires the drawing on models/theories of change for guidance. Guidance from Lewin's (1951) force field analysis demonstrates the complexities of the change process and how driving and resisting forces were incorporated within the planning and implementation phases. Findings outline the benefits of a small scale change for staff, patients and the organization when successfully used to introduce a change of shift pattern within a progressively busy haematology day unit, in order to meet service demands without additional funding. Conclusions have been drawn in relation to the process and recommendations for practice made to further enhance care delivery within the unit.
Perez, Uzziel; Sugon, Quirino M; McNamara, Daniel J; Yoshikawa, Akimasa
2015-01-01
We studied the orbit of an electron revolving around an infinitely massive nucleus of a large classical Hydrogen atom subject to an AC electric field oscillating perpendicular to the electron's circular orbit. Using perturbation theory in geometric algebra, we show that the equation of motion of the electron perpendicular to the unperturbed orbital plane satisfies a forced simple harmonic oscillator equation found in Lorentz dispersion law in Optics. We show that even though we did not introduce a damping term, the initial orbital position and velocity of the electron results to a solution whose absorbed energies are finite at the dominant resonant frequency $\\omega=\\omega_0$; the electron slowly increases its amplitude of oscillation until it becomes ionized. We computed the average power absorbed by the electron both at the perturbing frequency and at the electron's orbital frequency. We graphed the trace of the angular momentum vector at different frequencies. We showed that at different perturbing frequen...
Force field dependence of riboswitch dynamics.
Hanke, Christian A; Gohlke, Holger
2015-01-01
Riboswitches are noncoding regulatory elements that control gene expression in response to the presence of metabolites, which bind to the aptamer domain. Metabolite binding appears to occur through a combination of conformational selection and induced fit mechanism. This demands to characterize the structural dynamics of the apo state of aptamer domains. In principle, molecular dynamics (MD) simulations can give insights at the atomistic level into the dynamics of the aptamer domain. However, it is unclear to what extent contemporary force fields can bias such insights. Here, we show that the Amber force field ff99 yields the best agreement with detailed experimental observations on differences in the structural dynamics of wild type and mutant aptamer domains of the guanine-sensing riboswitch (Gsw), including a pronounced influence of Mg2+. In contrast, applying ff99 with parmbsc0 and parmχOL modifications (denoted ff10) results in strongly damped motions and overly stable tertiary loop-loop interactions. These results are based on 58 MD simulations with an aggregate simulation time>11 μs, careful modeling of Mg2+ ions, and thorough statistical testing. Our results suggest that the moderate stabilization of the χ-anti region in ff10 can have an unwanted damping effect on functionally relevant structural dynamics of marginally stable RNA systems. This suggestion is supported by crystal structure analyses of Gsw aptamer domains that reveal χ torsions with high-anti values in the most mobile regions. We expect that future RNA force field development will benefit from considering marginally stable RNA systems and optimization toward good representations of dynamics in addition to structural characteristics.
Classical chaos in one-dimensional hydrogen in strong dc electric fields
Energy Technology Data Exchange (ETDEWEB)
Humm, D.C.; Nayfeh, M.H. (Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801 (US))
1989-10-01
We analyze the effect of a dc electric field on classical chaos in one-dimensional hydrogen in a microwave field in the {ital n} nonmixing regime and also in the inter-{ital n}-mixing regime where significant dc field-induced ionization occurs. We study the ac field-induced nonlinear classical resonances, the threshold of chaos, and the number of states trapped in the resonances. In the strong-{ital n}-mixing and ionizing regime (unclamping dc field), we find the chaotic dynamics depend sharply on the dc field and the number of states trapped in the resonances, allowing the system to undergo a transition from a regime of classical behavior to a regime of uniquely quantum behavior as the dc field is changed. We show that ionization by classical chaos competes favorably with ionization by tunneling in the transition region, and that tunneling allows very sensitive spectroscopy of this region.
Classical and quantum Big Brake cosmology for scalar field and tachyonic models
Kamenshchik, A
2013-01-01
We study a relation between the cosmological singularities in classical and quantum theory, comparing the classical and quantum dynamics in some models possessing the Big Brake singularity - the model based on a scalar field and two models based on a tachyon-pseudo-tachyon field . It is shown that the effect of quantum avoidance is absent for the soft singularities of the Big Brake type while it is present for the Big Bang and Big Crunch singularities. Thus, there is some kind of a classical - quantum correspondence, because soft singularities are traversable in classical cosmology, while the strong Big Bang and Big Crunch singularities are not traversable.
Classical and Quantum Big Brake Cosmology for Scalar Field and Tachyonic Models
Kamenshchik, Alexander; Manti, Serena
2015-01-01
We study a relation between the cosmological singularities in classical and quantum theory, comparing the classical and quantum dynamics in some models possessing the Big Brake singularity - the model based on a scalar field and two models based on a tachyon-pseudo-tachyon field. It is shown that the effect of quantum avoidance is absent for the soft singularities of the Big Brake type while it is present for the Big Bang and Big Crunch singularities. Thus, there is some kind of a classical - quantum correspondence, because soft singularities are traversable in classical cosmology, while the strong Big Bang and Big Crunch singularities are not traversable.
Classical and quantum Big Brake cosmology for scalar field and tachyonic models
Energy Technology Data Exchange (ETDEWEB)
Kamenshchik, A. Yu. [Dipartimento di Fisica e Astronomia and INFN, Via Irnerio 46, 40126 Bologna (Italy) and L.D. Landau Institute for Theoretical Physics of the Russian Academy of Sciences, Kosygin str. 2, 119334 Moscow (Russian Federation); Manti, S. [Scuola Normale Superiore, Piazza dei Cavalieri 7, 56126 Pisa (Italy)
2013-02-21
We study a relation between the cosmological singularities in classical and quantum theory, comparing the classical and quantum dynamics in some models possessing the Big Brake singularity - the model based on a scalar field and two models based on a tachyon-pseudo-tachyon field . It is shown that the effect of quantum avoidance is absent for the soft singularities of the Big Brake type while it is present for the Big Bang and Big Crunch singularities. Thus, there is some kind of a classical - quantum correspondence, because soft singularities are traversable in classical cosmology, while the strong Big Bang and Big Crunch singularities are not traversable.
A course in mathematical physics 1 and 2 classical dynamical systems and classical field theory
Thirring, Walter
1992-01-01
The last decade has seen a considerable renaissance in the realm of classical dynamical systems, and many things that may have appeared mathematically overly sophisticated at the time of the first appearance of this textbook have since become the everyday tools of working physicists. This new edition is intended to take this development into account. I have also tried to make the book more readable and to eradicate errors. Since the first edition already contained plenty of material for a one semester course, new material was added only when some of the original could be dropped or simplified. Even so, it was necessary to expand the chap ter with the proof of the K-A-M Theorem to make allowances for the cur rent trend in physics. This involved not only the use of more refined mathe matical tools, but also a reevaluation of the word "fundamental. " What was earlier dismissed as a grubby calculation is now seen as the consequence of a deep principle. Even Kepler's laws, which determine the radii of the ...
Solving effective field theory of interacting QCD pomerons in the semi-classical approximation
Bondarenko, S; Bondarenko, Sergey; Motyka, Leszek
2006-01-01
Effective field theory of BFKL pomerons interacting by QCD triple pomeron vertices is investigated. Classical equations of motion for the effective pomeron fields are presented being a minimal extension of the Balitsky-Kovchegov equation that incorporates both merging and splitting of the pomerons and that is self-dual. The equations are solved for symmetric boundary conditions. The solutions provide the dominant contribution to the scattering amplitudes in the semi-classical approximation. We find that for rapidities of the scattering larger than a critical value Y_c at least two classical solutions exist. Curiously, for each of the two classical solutions with the lowest action the symmetry between the projectile and the target is found to be spontaneously broken, being however preserved for the complete set of classical solutions. The solving configurations at rapidities Y>Y_c consist of a Gribov field being strongly suppressed even at very large gluon momenta and the complementary Gribov field that conver...
Bose Einstein condensation of the classical axion field in cosmology?
Davidson, Sacha
2013-01-01
The axion is a motivated cold dark matter candidate, which it would be interesting to distinguish from weakly interacting massive particles. Sikivie has suggested that axions could behave differently during non-linear galaxy evolution, if they form a bose einstein condensate. Using classical equations of motion during linear structure formation, we explore whether "gravitational thermalisation" can drive axions to a bose einstein condensate. At linear order in G_N, we interpret that the principle activities of gravity are to expand the Universe and grow density fluctuations. From the anisotropic stress, we estimate a short dissipation scale for axions which does not confirm previous estimates of their gravitational thermalisation rate.
k-Cosymplectic Classical Field Theories: Tulczyjew and Skinner-Rusk Formulations
Rey, Angel M.; Román-Roy, Narciso; Salgado, Modesto; Vilariño, Silvia
2012-06-01
The k-cosymplectic Lagrangian and Hamiltonian formalisms of first-order classical field theories are reviewed and completed. In particular, they are stated for singular and almost-regular systems. Subsequently, several alternative formulations for k-cosymplectic first-order field theories are developed: First, generalizing the construction of Tulczyjew for mechanics, we give a new interpretation of the classical field equations. Second, the Lagrangian and Hamiltonian formalisms are unified by giving an extension of the Skinner-Rusk formulation on classical mechanics.
Carter subgroups of singular classical groups over finite fields
Institute of Scientific and Technical Information of China (English)
高有; 石新华
2004-01-01
Let Fq be a finite field with qelements whereq = pα. In the present paper, the authors study the existence and structure of Carter subgroups of singular symplectic group Sp (Fq), singular unitary group U ( Fq2 ) and singular orthogonal group O ( Fq ) ( n is even) over finite fields Fq.
Classical Kinetic Theory of Landau Damping for Self-interacting Scalar Fields in the Broken Phase
1998-01-01
The classical kinetic theory of one-component self-interacting scalar fields is formulated in the broken symmetry phase and applied to the phenomenon of Landau damping. The domain of validity of the classical approach is found by comparing with the result of a 1-loop quantum calculation.
Second-order spatial correlation in the far-field: Comparing entangled and classical light sources
Zhang, Erfeng; Liu, Weitao; Lin, Huizu; Chen, Pingxing
2016-02-01
We consider second-order spatial correlation with entangled and classical light in the far-field. The quantum theory of second-order spatial correlation is analyzed, and the role of photon statistics and detection mode in the second-order spatial correlation are discussed. Meanwhile, the difference of second-order spatial correlation with entangled and classical light sources is deduced.
Field theory and weak Euler-Lagrange equation for classical particle-field systems.
Qin, Hong; Burby, Joshua W; Davidson, Ronald C
2014-10-01
It is commonly believed as a fundamental principle that energy-momentum conservation of a physical system is the result of space-time symmetry. However, for classical particle-field systems, e.g., charged particles interacting through self-consistent electromagnetic or electrostatic fields, such a connection has only been cautiously suggested. It has not been formally established. The difficulty is due to the fact that the dynamics of particles and the electromagnetic fields reside on different manifolds. We show how to overcome this difficulty and establish the connection by generalizing the Euler-Lagrange equation, the central component of a field theory, to a so-called weak form. The weak Euler-Lagrange equation induces a new type of flux, called the weak Euler-Lagrange current, which enters conservation laws. Using field theory together with the weak Euler-Lagrange equation developed here, energy-momentum conservation laws that are difficult to find otherwise can be systematically derived from the underlying space-time symmetry.
Fan, Peifeng; Liu, Jian; Xiang, Nong; Yu, Zhi
2016-01-01
A manifestly covariant, or geometric, field theory for relativistic classical particle-field system is developed. The connection between space-time symmetry and energy-momentum conservation laws for the system is established geometrically without splitting the space and time coordinates, i.e., space-time is treated as one identity without choosing a coordinate system. To achieve this goal, we need to overcome two difficulties. The first difficulty arises from the fact that particles and field reside on different manifold. As a result, the geometric Lagrangian density of the system is a function of the 4-potential of electromagnetic fields and also a functional of particles' world-lines. The other difficulty associated with the geometric setting is due to the mass-shell condition. The standard Euler-Lagrange (EL) equation for a particle is generalized into the geometric EL equation when the mass-shell condition is imposed. For the particle-field system, the geometric EL equation is further generalized into a w...
Stability of Nonlinear Force-Free Magnetic Fields
Institute of Scientific and Technical Information of China (English)
胡友秋
2001-01-01
Based on the magnetohydrodynamic energy principle, it is proved that Gold-Hoyle's nonlinear force-free magnetic field is unstable. This disproves the sufficient criterion for stability of nonlinear force-free magnetic fields given by Kriiger that a nonlinear force-free field is stable if the maximum absolute value of the force-free factor is smaller than the lowest eigenvalue associated with the domain of interest.
Embeddings of maximal tori in classical groups over local and global fields
Bayer-Fluckiger, E.; Lee, T.-Y.; Parimala, R.
2016-08-01
Embeddings of maximal tori in classical groups over fields of characteristic not 2 are the subject matter of several recent papers. The aim of the present paper is to give necessary and sufficient conditions for such an embedding to exist, when the base field is a local field, or the field of real numbers. This completes the results of [3], where a complete criterion is given for the Hasse principle to hold when the base field is a global field.
Dressing the Post-Newtonian two-body problem and Classical Effective Field Theory
Kol, Barak
2009-01-01
We apply a dressed perturbation theory to better organize and economize the computation of high orders of the 2-body effective action of an inspiralling Post-Newtonian gravitating binary. We use the effective field theory approach with the non-relativistic field decomposition (NRG fields). For that purpose we develop quite generally the dressing theory of a non-linear classical field theory coupled to point-like sources. We introduce dressed charges and propagators, but unlike the quantum theory there are no dressed bulk vertices. The dressed quantities are found to obey recursive integral equations which succinctly encode parts of the diagrammatic expansion, and are the classical version of the Schwinger-Dyson equations. Actually, the classical equations are somewhat stronger since they involve only finitely many quantities, unlike the quantum theory. Classical diagrams are shown to factorize exactly when they contain non-linear world-line vertices, and we classify all the possible topologies of irreducible ...
A course in mathematical physics 2 classical field theory
Thirring, Walter
1978-01-01
In the past decade the language and methods ofmodern differential geometry have been increasingly used in theoretical physics. What seemed extravagant when this book first appeared 12 years ago, as lecture notes, is now a commonplace. This fact has strengthened my belief that today students of theoretical physics have to learn that language-and the sooner the better. Afterall, they willbe the professors ofthe twenty-first century and it would be absurd if they were to teach then the mathematics of the nineteenth century. Thus for this new edition I did not change the mathematical language. Apart from correcting some mistakes I have only added a section on gauge theories. In the last decade it has become evident that these theories describe fundamental interactions, and on the classical level their structure is suffi cientlyclear to qualify them for the minimum amount ofknowledge required by a theoretician. It is with much regret that I had to refrain from in corporating the interesting developments in Kal...
Latyshev, A V
2015-01-01
The analysis of nonlinear interaction of transversal electromagnetic field with degenerate collisionless classical and quantum plasmas is carried out. Formulas for calculation electric current in degenerate collisionless classical and quantum plasmas are deduced. It has appeared, that the nonlinearity account leads to occurrence of longitudinal electric current directed along a wave vector. This second current is orthogonal to the known transversal current, received at the classical linear analysis. Graphic comparison of density of electric current for classical degenerate Fermi plasmas and Fermi-Dirac plasmas (plasmas with any degree of degeneration of electronic gas) is carried out. Graphic comparison of density of electric current for classical and quantum degenerate plasmas is carried out. Also comparison of dependence of density of electric current of quantum degenerate plasmas from dimensionless wave number at various values of dimensionless frequency of oscillations of electromagnetic field is carried ...
Green-Function-Based Monte Carlo Method for Classical Fields Coupled to Fermions
Weiße, Alexander
2009-01-01
Microscopic models of classical degrees of freedom coupled to non-interacting fermions occur in many different contexts. Prominent examples from solid state physics are descriptions of colossal magnetoresistance manganites and diluted magnetic semiconductors, or auxiliary field methods for correlated electron systems. Monte Carlo simulations are vital for an understanding of such systems, but notorious for requiring the solution of the fermion problem with each change in the classical field c...
The critical role of force-fields in property prediction
DEFF Research Database (Denmark)
Jonsdottir, Svava Osk; Welsh, William J.; Rasmussen, Kjeld
1999-01-01
of conformational energydifferences and interaction energies vary significantly from one force-field to another. As a test for the reliability of the non-bonded interactions, vapor-liquid equilibrium (VLE) data have been calculated for a small number of systems using three different force-fields. The force...
Finite size corrections to the radiation reaction force in classical electrodynamics.
Galley, Chad R; Leibovich, Adam K; Rothstein, Ira Z
2010-08-27
We introduce an effective field theory approach that describes the motion of finite size objects under the influence of electromagnetic fields. We prove that leading order effects due to the finite radius R of a spherically symmetric charge is order R2 rather than order R in any physical model, as widely claimed in the literature. This scaling arises as a consequence of Poincaré and gauge symmetries, which can be shown to exclude linear corrections. We use the formalism to calculate the leading order finite size correction to the Abraham-Lorentz-Dirac force.
Knoll, Yehonatan
2011-01-01
In a recent paper by the present author ("Scale covariant physics: a 'quantum deformation' of classical electrodynamics", J. Phys. A 2010), using a novel mathematical construction, the formalism of extended charge dynamics (ECD) was presented. In that Lorentz and scale covariant framework, charges are represented by localized conserved currents, while the electromagnetic field is the classical Maxwellian field. Despite this seemingly classical setting, and the reduction of ECD to classical electrodynamics in the latter's domain of validity, it is shown in the present paper that ensembles of ECD solutions could, in principle, reproduce the statistical predictions of quantum mechanics. Exclusively quantum mechanical concepts, such as interference, violations of Bell's inequalities, spin and even photons (despite the use of a classical EM field), all emerge as mere statistical manifestations of the self interaction of ECD charges. Moreover, ECD is not merely an interpretation of relativistic quantum mechanics, b...
Classical Field-Theoretical approach to the non-linear q-Klein-Gordon Equation
Plastino, A
2016-01-01
In the wake of efforts made in [EPL {\\bf 97}, 41001 (2012)], we extend them here by developing a classical field theory (FT)to the q-Klein-Gordon equation advanced in [Phys. Rev. Lett. {\\bf 106}, 140601 (2011)]. This makes it possible to generate a hipotetical conjecture regarding black matter. We also develop the classical field theory for a q-Schrodinger equation, different from the one in [EPL {\\bf 97}, 41001 (2012)], that was deduced in [Phys. Lett. A {\\bf 379}, 2690 (2015)] from the hypergeometric differential equation. Our two classical theories reduce to the usual quantum FT for $q\\rightarrow 1$.
Classical understanding of electron vortex beams in a uniform magnetic field
Han, Yeong Deok; Choi, Taeseung
2017-04-01
Recently, interesting observations on electron vortex beams have been made. We propose a classical model that shows vortex-like motion due to suitably-synchronized motion of each electron's cyclotron motion in a uniform magnetic field. It is shown that some basic features of electron vortex beams in a uniform magnetic field, such as azimuthal currents, the relation between energy and kinetic angular momentum, and the parallel-axis theorem are understandable by using this classical model. We also show that the time-dependence of kinetic angular momentum of electron vortex beams could be understood as an effect of a specific nonuniform distribution of classical electrons.
Non-Noetherian symmetries for oscillators in classical mechanics and in field theory
Hojman, Sergio A.; Delajara, Jamie; Pena, Leda
1995-01-01
Infinitely many new conservation laws both for free fields as well as for test fields evolving on a given gravitational background are presented. The conserved currents are constructed using the field theoretical counterpart of a recently discovered non-Noetherian symmetry which gives rise to a new way of solving the classical small oscillations problem. Several examples are discussed.
Classical trajectory perspective of atomic ionization in strong laser fields semiclassical modeling
Liu, Jie
2014-01-01
The ionization of atoms and molecules in strong laser fields is an active field in modern physics and has versatile applications in such as attosecond physics, X-ray generation, inertial confined fusion (ICF), medical science and so on. Classical Trajectory Perspective of Atomic Ionization in Strong Laser Fields covers the basic concepts in this field and discusses many interesting topics using the semiclassical model of classical trajectory ensemble simulation, which is one of the most successful ionization models and has the advantages of a clear picture, feasible computing and accounting for many exquisite experiments quantitatively. The book also presents many applications of the model in such topics as the single ionization, double ionization, neutral atom acceleration and other timely issues in strong field physics, and delivers useful messages to readers with presenting the classical trajectory perspective on the strong field atomic ionization. The book is intended for graduate students and researchers...
Involutions on Classical Crossed Products over Global Fields
Institute of Scientific and Technical Information of China (English)
Y. Hatzaras; Th. Theohari-Apostolidi
2002-01-01
If L/K is a finite Galois extension of the global field K with Galois group G, we denote by A = (L/K, α) the crossed product algebra of G over L,where α is the factor set of G. We give a criterion when A admits an involution of the first kind by which a characterization of the factor set is given.
Barcaro, Giovanni; Monti, Susanna; Sementa, Luca; Carravetta, Vincenzo
2017-08-08
A novel computational approach, based on classical reactive molecular dynamics simulations (RMD) and quantum chemistry (QC) global energy optimizations, is proposed for modeling large Si nanoparticles. The force field parameters, which can describe bond breaking and formation, are derived by reproducing energetic and structural properties of a set of Si clusters increasing in size. These reference models are obtained through a new protocol based on a joint high temperature RMD/low temperature Basin Hopping QC search. The different procedures of estimating optimal force field parameters and their performance are discussed in detail.
Second-order spatial correlation in the far-field: Comparing entangled and classical light sources
Energy Technology Data Exchange (ETDEWEB)
Zhang, Erfeng, E-mail: efzhang@163.com; Liu, Weitao; Lin, Huizu; Chen, Pingxing
2016-02-15
Highlights: • Second-order spatial correlation with entangled and classical light in the far-field is investigated. • The role of photon statistics and detection mode in the second-order spatial correlation are discussed. • The difference of second-order spatial correlation with entangled and classical light sources is deduced. - Abstract: We consider second-order spatial correlation with entangled and classical light in the far-field. The quantum theory of second-order spatial correlation is analyzed, and the role of photon statistics and detection mode in the second-order spatial correlation are discussed. Meanwhile, the difference of second-order spatial correlation with entangled and classical light sources is deduced.
Classical understanding of electron vortex beams in a uniform magnetic field
Energy Technology Data Exchange (ETDEWEB)
Han, Yeong Deok [Department of Computer Science and Engineering, Woosuk University, Wanju, Cheonbuk, 565-701 (Korea, Republic of); Choi, Taeseung, E-mail: tschoi@swu.ac.kr [Division of Applied Food System, College of Natural Science, Seoul Women' s University, Seoul 139-774 (Korea, Republic of); School of Computational Sciences, Korea Institute for Advanced Study, Seoul 130-012 (Korea, Republic of)
2017-04-25
Recently, interesting observations on electron vortex beams have been made. We propose a classical model that shows vortex-like motion due to suitably-synchronized motion of each electron's cyclotron motion in a uniform magnetic field. It is shown that some basic features of electron vortex beams in a uniform magnetic field, such as azimuthal currents, the relation between energy and kinetic angular momentum, and the parallel-axis theorem are understandable by using this classical model. We also show that the time-dependence of kinetic angular momentum of electron vortex beams could be understood as an effect of a specific nonuniform distribution of classical electrons. - Highlights: • A classical model for electron vortex beams is proposed. • The basic features of azimuthal currents could be understood by using this model. • The kinetic angular momentum of electron vortex beams is intuitively understandable.
Werbos, P J
2003-01-01
Quantum Field Theory (QFT) makes predictions by combining two sets of assumptions: (1) quantum dynamics, such as a Schrodinger or Liouville equation; (2) quantum measurement, such as stochastic collapse to an eigenfunction of a measurement operator. A previous paper defined a classical density matrix R encoding the statistical moments of an ensemble of states of classical second-order Hamiltonian field theory. It proved Tr(RQ)=E(Q), etc., for the usual field operators as defined by Weinberg, and it proved that those observables of the classical system obey the usual Heisenberg dynamic equation. However, R itself obeys dynamics different from the usual Liouville equation! This paper derives those dynamics, and calculates the discrepancy between CFT and normal form QFT in predicting general observables g(Q,P). There is some preliminary evidence for the conjecture that the discrepancies disappear in equilibrium states (bound states and scattering states) for finite bosonic field theories. Even if not, they appea...
Classical electromagnetic fields from quantum sources in heavy-ion collisions
Holliday, Robert; McCarty, Ryan; Peroutka, Balthazar; Tuchin, Kirill
2017-01-01
Electromagnetic fields are generated in high energy nuclear collisions by spectator valence protons. These fields are traditionally computed by integrating the Maxwell equations with point sources. One might expect that such an approach is valid at distances much larger than the proton size and thus such a classical approach should work well for almost the entire interaction region in the case of heavy nuclei. We argue that, in fact, the contrary is true: due to the quantum diffusion of the proton wave function, the classical approximation breaks down at distances of the order of the system size. We compute the electromagnetic field created by a charged particle described initially as a Gaussian wave packet of width 1 fm and evolving in vacuum according to the Klein-Gordon equation. We completely neglect the medium effects. We show that the dynamics, magnitude and even sign of the electromagnetic field created by classical and quantum sources are different.
Energy Technology Data Exchange (ETDEWEB)
Niekerken, Ole
2009-06-15
In this diploma thesis the Casimir-Polder force at zero temperature and at finite temperatures is calculated by using a well-defined quantum field theory (formulated in position space) and the method of image charges. For the calculations at finite temperature KMS-states are used. The so defined temperature describes the temperature of the electromagnetic background. A one oscillator model for inhomogeneous dispersive absorbing dielectric material is introduced and canonically quantized to calculate the Casimir-Polder force at a dielectric interface at finite temperature. The model fulfils causal commutation relations and the dielectric function of the model fulfils the Kramer-Kronig relations. We then use the same methods to calculate the van der Waals force between two neutral atoms at zero temperature and at finite temperatures. It is shown that the high temperature behaviour of the Casimir-Polder force and the van der Waals force are independent of {Dirac_h}. This means that they have to be understood classically, what is then shown in an algebraic statistical theory by using classical KMS states. (orig.)
Paramfit: automated optimization of force field parameters for molecular dynamics simulations.
Betz, Robin M; Walker, Ross C
2015-01-15
The generation of bond, angle, and torsion parameters for classical molecular dynamics force fields typically requires fitting parameters such that classical properties such as energies and gradients match precalculated quantum data for structures that scan the value of interest. We present a program, Paramfit, distributed as part of the AmberTools software package that automates and extends this fitting process, allowing for simplified parameter generation for applications ranging from single molecules to entire force fields. Paramfit implements a novel combination of a genetic and simplex algorithm to find the optimal set of parameters that replicate either quantum energy or force data. The program allows for the derivation of multiple parameters simultaneously using significantly fewer quantum calculations than previous methods, and can also fit parameters across multiple molecules with applications to force field development. Paramfit has been applied successfully to systems with a sparse number of structures, and has already proven crucial in the development of the Assisted Model Building with Energy Refinement Lipid14 force field.
Understrength Air Force Officer Career Fields. A Force Management Approach
2005-01-01
communications, and computers; intelligence, surveillance, and reconnaissance CFM career field manager CGO company-grade officer CMDB Consolidated Manpower...this report were drawn from two data sources. The first is the Consolidated Manpower Data Base ( CMDB ), which is the collection of Unit Manpower
Magnetic Field and Force Calculations for ATLAS Asymmetrical Structure
Nessi, Marzio
2001-01-01
Magnetic field distortion in the assymetrical ATLAS structure are calculated. Magnetic forces in the system are estimated. 3D magnetic field simulation by the Opera3D code for symmetrical and asymmetrical systems is used.
Numerical study of chiral plasma instability within the classical statistical field theory approach
Buividovich, P V
2015-01-01
We report on a numerical study of the real-time dynamics of chirally imbalanced lattice Dirac fermions coupled to dynamical electromagnetic field. To this end we use the classical statistical field theory approach, in which the quantum evolution of fermions is simulated exactly, and electromagnetic fields are treated as classical. Motivated by recent experiments on chirally imbalanced Dirac semimetals, we use the Wilson-Dirac lattice Hamiltonian for fermions in order to model the emergent nature of chiral symmetry at low energies. In general, we observe that the backreaction of fermions on the electromagnetic field prevents the system from acquiring large chirality imbalance. In the case of chirality pumping in parallel electric and magnetic fields, electric field is screened by the produced on-shell fermions and the accumulation of chirality is hence stopped. In the case of evolution with initially present chirality imbalance, axial charge tends to decay at the expense of nonzero helicity of electromagnetic ...
Khrennikov, Andrei
2017-02-01
The scientific methodology based on two descriptive levels, ontic (reality as it is) and epistemic (observational), is briefly presented. Following Schrödinger, we point to the possible gap between these two descriptions. Our main aim is to show that, although ontic entities may be unaccessible for observations, they can be useful for clarification of the physical nature of operational epistemic entities. We illustrate this thesis by the concrete example: starting with the concrete ontic model preceding quantum mechanics (the latter is treated as an epistemic model), namely, prequantum classical statistical field theory (PCSFT), we propose the natural physical interpretation for the basic quantum mechanical entity-the quantum state ("wave function"). The correspondence PCSFT ↦ QM is not straightforward, it couples the covariance operators of classical (prequantum) random fields with the quantum density operators. We use this correspondence to clarify the physical meaning of the pure quantum state and the superposition principle-by using the formalism of classical field correlations.
Polymer quantization of the free scalar field and its classical limit
Laddha, Alok
2010-01-01
Building on prior work, a generally covariant reformulation of free scalar field theory on the flat Lorentzian cylinder is quantized using Loop Quantum Gravity (LQG) type `polymer' representations. This quantization of the {\\em continuum} classical theory yields a quantum theory which lives on a discrete spacetime lattice. We explicitly construct a state in the polymer Hilbert space which reproduces the standard Fock vacuum- two point functions for long wavelength modes of the scalar field. Our construction indicates that the continuum classical theory emerges under coarse graining. All our considerations are free of the "triangulation" ambiguities which plague attempts to define quantum dynamics in LQG. Our work constitutes the first complete LQG type quantization of a generally covariant field theory together with a semi-classical analysis of the true degrees of freedom and thus provides a perfect infinite dimensional toy model to study open issues in LQG, particularly those pertaining to the definition of ...
The harmonic force field and absolute infrared intensities of diacetylene
Koops, Th.; Visser, T.; Smit, W.M.A.
1984-01-01
The frequencies, harmonic force field and absolute IR intensities for C4H2 and C4D2 are reported. The experimental harmonized frequencies obey the Teller—Redlich product rule very well. An approximate harmonic force field was obtained from a refinement procedure in which the starting values are adj
Fu, Jian; Xu, Yingying; Dong, Hongtao
2010-01-01
We demonstrate that n classical fields modulated with n different pseudorandom phase sequences can constitute a 2^n-dimensional Hilbert space that contains tensor product structure. By using classical fields modulated with pseudorandom phase sequences, we discuss effective simulation of Bell states and GHZ state, and apply both correlation analysis and von Neumann entropy to characterize the simulation. We obtain similar results with the cases in quantum mechanics and find that the conclusions can be easily generalized to n quantum particles. The research on simulation of quantum entanglement may be important, for it not only provides useful insights into fundamental features of quantum entanglement, but also yields new insights into quantum computation.
Classical Electromagnetic Fields from Quantum Sources in Heavy-Ion Collisions
Holliday, Robert
2016-01-01
Electromagnetic fields are generated in high energy nuclear collisions by spectator valence protons. These fields are traditionally computed by integrating the Maxwell equations with point sources. One might expect that such an approach is valid at distances much larger than the proton size and thus such a classical approach should work well for almost the entire interaction region in the case of heavy nuclei. We argue that, in fact, the contrary is true: due to the quantum diffusion of the proton wave function, the classical approximation breaks down at distances of the order of the system size. As a result, the electromagnetic field (in vacuum) is present in the interaction region in the form of a traveling wave for much longer time than it was previously anticipated. Additionally, the quantum treatment of the sources removes the short-distance divergence of the field, making it possible to compute the maximal field strength achievable at a given collision energy.
Rovibrational dynamics of the RbCs molecule in static electric fields. Classical study
Energy Technology Data Exchange (ETDEWEB)
Arnaiz, Pedro F.; Iñarrea, Manuel [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain); Salas, J. Pablo, E-mail: josepablo.salas@unirioja.es [Área de Física, Universidad de la Rioja, E-26006 Logroño (Spain)
2012-04-02
We study the classical dynamics of the RbCs molecule in the presence of a static electric field. Under the Born–Oppenheimer approximation, we perform a rovibrational investigation which includes the interaction of the field with the molecular polarizability. The stability of the equilibrium points and the phase space structure of the system are explored in detail. We find that, for strong electric fields or for energies close to the dissociation threshold, the molecular polarizability causes relevant effects on the system dynamics. -- Highlights: ► We study the classical rovibrational dynamics of the alkali polar dimer RbCs. ► In the model we consider the interaction of the field with the molecular polarizability. ► The potential energy surface is studied depending on the electric field strength. ► Using surfaces of section we study the phase space structure. ► We find that the molecular polarizability causes relevant effects on the system dynamics.
Santos Júnior, S. I.; Cardoso, J. G.
2016-10-01
The world formulation of the full theory of classical Proca fields in generally relativistic spacetimes is reviewed. Subsequently, the entire set of field equations is transcribed in a straightforward way into the framework of one of the Infeld-van der Waerden formalisms. Some well-known calculational techniques are then utilized for deriving the wave equations that control the propagation of the fields allowed for. It appears that no interaction couplings between such fields and electromagnetic curvatures are ultimately carried by the wave equations at issue. What results is, in effect, that the only interactions which occur in the theoretical context under consideration involve strictly Proca fields and wave functions for gravitons.
Classical field theory on electrodynamics, non-Abelian gauge theories and gravitation
Scheck, Florian
2012-01-01
The book describes Maxwell's equations first in their integral, directly testable form, then moves on to their local formulation. The first two chapters cover all essential properties of Maxwell's equations, including their symmetries and their covariance in a modern notation. Chapter 3 is devoted to Maxwell theory as a classical field theory and to solutions of the wave equation. Chapter 4 deals with important applications of Maxwell theory. It includes topical subjects such as metamaterials with negative refraction index and solutions of Helmholtz' equation in paraxial approximation relevant for the description of laser beams. Chapter 5 describes non-Abelian gauge theories from a classical, geometric point of view, in analogy to Maxwell theory as a prototype, and culminates in an application to the U(2) theory relevant for electroweak interactions. The last chapter 6 gives a concise summary of semi-Riemannian geometry as the framework for the classical field theory of gravitation. The chapter concludes wit...
On classical and quantum dynamics of tachyon-like fields and their cosmological implications
Energy Technology Data Exchange (ETDEWEB)
Dimitrijević, Dragoljub D., E-mail: ddrag@pmf.ni.ac.rs; Djordjević, Goran S., E-mail: ddrag@pmf.ni.ac.rs; Milošević, Milan, E-mail: ddrag@pmf.ni.ac.rs [Department of Physics, Faculty of Science and Mathematics, University of Niš (Serbia); Vulcanov, Dumitru [Faculty of Physics, West University of Timisoara (Romania)
2014-11-24
We consider a class of tachyon-like potentials, motivated by string theory, D-brane dynamics and inflation theory in the context of classical and quantum mechanics. A formalism for describing dynamics of tachyon fields in spatially homogenous and one-dimensional - classical and quantum mechanical limit is proposed. A few models with concrete potentials are considered. Additionally, possibilities for p-adic and adelic generalization of these models are discussed. Classical actions and corresponding quantum propagators, in the Feynman path integral approach, are calculated in a form invariant on a change of the background number fields, i.e. on both archimedean and nonarchimedean spaces. Looking for a quantum origin of inflation, relevance of p-adic and adelic generalizations are briefly discussed.
Ponderomotive Force in the Presence of Electric Fields
Khazanov, G. V.; Krivorutsky, E. N.
2013-01-01
This paper presents averaged equations of particle motion in an electromagnetic wave of arbitrary frequency with its wave vector directed along the ambient magnetic field. The particle is also subjected to an E cross B drift and a background electric field slowly changing in space and acting along the magnetic field line. The fields, wave amplitude, and the wave vector depend on the coordinate along the magnetic field line. The derivations of the ponderomotive forces are done by assuming that the drift velocity in the ambient magnetic field is comparable to the particle velocity. Such a scenario leads to new ponderomotive forces, dependent on the wave magnetic field intensity, and, as a result, to the additional energy exchange between the wave and the plasma particles. It is found that the parallel electric field can lead to the change of the particle-wave energy exchange rate comparable to that produced by the previously discussed ponderomotive forces.
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Energy Technology Data Exchange (ETDEWEB)
Morante, S., E-mail: morante@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Rossi, G.C., E-mail: rossig@roma2.infn.it [Dipartimento di Fisica, Università di Roma, “ Tor Vergata ”, INFN, Sezione di Roma 2, Via della Ricerca Scientifica - 00133 Roma (Italy); Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche E. Fermi, Compendio del Viminale, Piazza del Viminale 1, I-00184 Rome (Italy)
2017-02-15
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg–Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann–Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.
A novel proof of the DFT formula for the interatomic force field of Molecular Dynamics
Morante, S.; Rossi, G. C.
2017-02-01
We give a novel and simple proof of the DFT expression for the interatomic force field that drives the motion of atoms in classical Molecular Dynamics, based on the observation that the ground state electronic energy, seen as a functional of the external potential, is the Legendre transform of the Hohenberg-Kohn functional, which in turn is a functional of the electronic density. We show in this way that the so-called Hellmann-Feynman analytical formula, currently used in numerical simulations, actually provides the exact expression of the interatomic force.
Apparent Paradoxes in Classical Electrodynamics: A Fluid Medium in an Electromagnetic Field
Kholmetskii, A. L.; Yarman, T.
2008-01-01
In this paper we analyse a number of teaching paradoxes of classical electrodynamics, dealing with the relativistic transformation of energy and momentum for a fluid medium in an external electromagnetic field. In particular, we consider a moving parallel plate charged capacitor, where the electric attraction of its plates is balanced by the…
Generation of non-classical optical fields by a beam splitter with second-order nonlinearity
Prakash, Hari
2016-01-01
We propose quantum-mechanical model of a beam splitter with second-order nonlinearity and show that non-classical features such as squeezing and sub-Poissonian photon statistics of optical fields can be generated in output fundamental and second harmonic modes when we mix coherent light beams via such a nonlinear beam splitter.
Quantum-classical correspondence of a field induced KAM-type transition: A QTM approach
Indian Academy of Sciences (India)
P K Chattaraj; S Sengupta; S Giri
2008-01-01
A transition from regular to chaotic behaviour in the dynamics of a classical Henon-Heiles oscillator in the presence of an external field is shown to have a similar quantum signature when studied using the pertaining phase portraits and the associated Kolmogorov-Sinai-Lyapunov entropies obtained through the corresponding Bohmian trajectories.
Field-testing of the ICHD-3 beta diagnostic criteria for classical trigeminal neuralgia
DEFF Research Database (Denmark)
Maarbjerg, Stine; Sørensen, Morten Togo; Gozalov, Aydin
2015-01-01
INTRODUCTION: We aimed to field-test the beta version of the third edition of the International Classification of Headache Disorders (ICHD-3 beta) diagnostic criteria for classical trigeminal neuralgia (TN). The proposed beta draft of the 11th version of the International Classification of Diseases...
Dressing the post-Newtonian two-body problem and classical effective field theory
Kol, Barak; Smolkin, Michael
2009-12-01
We apply a dressed perturbation theory to better organize and economize the computation of high orders of the 2-body effective action of an inspiralling post-Newtonian (PN) gravitating binary. We use the effective field theory approach with the nonrelativistic field decomposition (NRG fields). For that purpose we develop quite generally the dressing theory of a nonlinear classical field theory coupled to pointlike sources. We introduce dressed charges and propagators, but unlike the quantum theory there are no dressed bulk vertices. The dressed quantities are found to obey recursive integral equations which succinctly encode parts of the diagrammatic expansion, and are the classical version of the Schwinger-Dyson equations. Actually, the classical equations are somewhat stronger since they involve only finitely many quantities, unlike the quantum theory. Classical diagrams are shown to factorize exactly when they contain nonlinear worldline vertices, and we classify all the possible topologies of irreducible diagrams for low loop numbers. We apply the dressing program to our post-Newtonian case of interest. The dressed charges consist of the dressed energy-momentum tensor after a nonrelativistic decomposition, and we compute all dressed charges (in the harmonic gauge) appearing up to 2PN in the 2-body effective action (and more). We determine the irreducible skeleton diagrams up to 3PN and we employ the dressed charges to compute several terms beyond 2PN.
Non-Markovian dynamics of quantum coherence of two-level system driven by classical field
Huang, Zhiming; Situ, Haozhen
2017-09-01
In this paper, we study the quantum coherence dynamics of two-level atom system embedded in non-Markovian reservoir in the presence of classical driving field. We analyze the influence of memory effects, classical driving, and detuning on the quantum coherence. It is found that the quantum coherence has different behaviors in resonant case and non-resonant case. In the resonant case, in stark contrast with previous results, the strength of classical driving plays a negative effect on quantum coherence, while detuning parameter has the opposite effect. However, in non-resonant case through a long time, classical driving and detuning parameter have a different influence on quantum coherence compared with resonant case. Due to the memory effect of environment, in comparison with Markovian regime, quantum coherence presents vibrational variations in non-Markovian regime. In the resonant case, all quantum coherence converges to a fixed maximum value; in the non-resonant case, quantum coherence evolves to different stable values. For zero-coherence initial states, quantum coherence can be generated with evolution time. Our discussions and results should be helpful in manipulating and preserving the quantum coherence in dissipative environment with classical driving field.
Approximate photochemical dynamics of azobenzene with reactive force fields
Li, Yan; Hartke, Bernd
2013-12-01
We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).
Using force fields methods for locating transition structures
Jensen, Frank
2003-11-01
A previously proposed strategy of using force field methods for generating approximations to the geometry of transition structures is extended to also estimating an approximate Hessian matrix. These two components allow an automated method for locating first order saddle points, which is an essential requisite for studying chemical reactions of systems with many degrees of freedom. The efficiency of using an approximate force field Hessian matrix for initiating the geometry optimization is compared with the use of an exact Hessian. The force field Hessian in general requires more geometry steps to converge, but the additional computational cost is offset by the savings from not calculating the exact Hessian at the initial geometry.
Approximate photochemical dynamics of azobenzene with reactive force fields.
Li, Yan; Hartke, Bernd
2013-12-14
We have fitted reactive force fields of the ReaxFF type to the ground and first excited electronic states of azobenzene, using global parameter optimization by genetic algorithms. Upon coupling with a simple energy-gap transition probability model, this setup allows for completely force-field-based simulations of photochemical cis→trans- and trans→cis-isomerizations of azobenzene, with qualitatively acceptable quantum yields. This paves the way towards large-scale dynamics simulations of molecular machines, including bond breaking and formation (via the reactive force field) as well as photochemical engines (presented in this work).
The interoperability force in the ERP field
Boza Garcia, Andres; Cuenca, L; Poler Escoto, Raúl; Michaelides, Zenon
2015-01-01
Enterprise resource planning (ERP) systems participate in interoperability projects and this participation sometimes leads to new proposals for the ERP field. The aim of this paper is to identify the role that interoperability plays in the evolution of ERP systems. To go about this, ERP systems have been first identified within interoperability frameworks. Second, the initiatives in the ERP field driven by interoperability requirements have been identified from two perspectives: technological...
Optimized molecular force field for sulfur hexafluoride simulations.
Olivet, Aurelio; Vega, Lourdes F
2007-04-14
An optimized molecular force field for sulfur hexafluoride (SF6) simulations is presented in this work. The new force field for SF6 contains two parts: a Lennard-Jones potential that deals with F-F intermolecular interactions and the second term dealing with the intramolecular forces. In this second part the flexibility of the molecule is explicitly considered by 6 harmonic stretch terms, modeling the S-F chemical bonds, and 12 harmonic bending terms, modeling the F-S-F angular deformations. The parameters of the new force field have been obtained by a multivariable optimization procedure, whose main feature is the simultaneous fitting of all force field parameters, using as reference data several equilibrium properties (vapor pressure, saturated liquid density, and surface tension) and shear viscosity. The new force field clearly improves the description of the phase envelope and the rest of the properties as compared to previous simulations for a rigid model for the same molecule [A. Olivet et al., J. Chem. Phys. 123, 194508 (2005)]. Results for the optimized force field concerning the vapor-liquid coexistence curve, several thermodynamics states at the homogeneous gas and liquid region, and transport coefficients of SF6 are in good agreement with available experimental data.
Adhesion Force Measurements of Polymer Particles by Detachment Field Method
Institute of Scientific and Technical Information of China (English)
Masashi Nagayama; Nobuyasu Sakurai; Tatsuaki Wada; Manabu Takeuchi
2004-01-01
The adhesion force distributions of polymer particles to aluminum substrates were measured by the detachment field method. Polymer particles with conducting surface treatment were used for the measurements.Further the conventional detachment field method was modified to be applicable to the adhesion force measurements of a single particle. The adhesion force of the polymer particles increased with an increase in relative humidity. The surface roughness of the substrate influenced the adhesion forces of particles significantly. The influence of the CF4 plasma treatment of the polymer particles and thin layer coating of the substrate surface on the adhesion forces of the polymer particles was also studied, and factors affecting adhesion forces of polymer particles are discussed.
T.; Banerjee; Banerjee, S.; Sett, S.; Ghosh, S.; T. Rakshit; Mukhopadhyay, R.
2016-01-01
DNA threading intercalators are a unique class of intercalating agents, albeit little biophysical information is available on their intercalative actions. Herein, the intercalative effects of nogalamycin, which is a naturally-occurring DNA threading intercalator, have been investigated by high-resolution atomic force microscopy (AFM) and spectroscopy (AFS). The results have been compared with those of the well-known chemotherapeutic drug daunomycin, which is a non-threading classical intercal...
Chiral effective field theory for nuclear forces: Achievements and challenges
Directory of Open Access Journals (Sweden)
Machleidt R.
2014-03-01
Full Text Available I start with a historical review of the theories of nuclear forces and then shift to the main focus, which is the chiral effective field theory approach to nuclear forces. I summarize the current status of this approach and discuss the most important open issues: the proper renormalization of the chiral two-nucleon potential and sub-leading three-nucleon forces.
First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4].
Choi, Eunsong; McDaniel, Jesse G; Schmidt, J R; Yethiraj, Arun
2014-08-07
Molecular simulations play an important role in establishing structure-property relations in complex fluids such as room-temperature ionic liquids. Classical force fields are the starting point when large systems or long times are of interest. These force fields must be not only accurate but also transferable. In this work, we report a physically motivated force field for the ionic liquid 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) based on symmetry-adapted perturbation theory. The predictions (from molecular dynamics simulations) of the liquid density, enthalpy of vaporization, diffusion coefficients, viscosity, and conductivity are in excellent agreement with experiment, with no adjustable parameters. The explicit energy decomposition inherent in the force field enables a quantitative analysis of the important physical interactions in these systems. We find that polarization is crucial and there is little evidence of charge transfer. We also argue that the often used procedure of scaling down charges in molecular simulations of ionic liquids is unphysical for [BMIM][BF4]. Because all intermolecular interactions in the force field are parametrized from first-principles, we anticipate good transferability to other ionic liquid systems and physical conditions.
Energy Technology Data Exchange (ETDEWEB)
Múnera, Héctor A., E-mail: hmunera@hotmail.com [Centro Internacional de Física (CIF), Apartado Aéreo 4948, Bogotá, Colombia, South America (Colombia); Retired professor, Department of Physics, Universidad Nacional de Colombia, Bogotá, Colombia, South America (Colombia)
2016-07-07
It is postulated that there exists a fundamental energy-like fluid, which occupies the flat three-dimensional Euclidean space that contains our universe, and obeys the two basic laws of classical physics: conservation of linear momentum, and conservation of total energy; the fluid is described by the classical wave equation (CWE), which was Schrödinger’s first candidate to develop his quantum theory. Novel solutions for the CWE discovered twenty years ago are nonharmonic, inherently quantized, and universal in the sense of scale invariance, thus leading to quantization at all scales of the universe, from galactic clusters to the sub-quark world, and yielding a unified Lorentz-invariant quantum theory ab initio. Quingal solutions are isomorphic under both neo-Galilean and Lorentz transformations, and exhibit nother remarkable property: intrinsic unstability for large values of ℓ (a quantum number), thus limiting the size of each system at a given scale. Unstability and scale-invariance together lead to nested structures observed in our solar system; unstability may explain the small number of rows in the chemical periodic table, and nuclear unstability of nuclides beyond lead and bismuth. Quingal functions lend mathematical basis for Boscovich’s unified force (which is compatible with many pieces of evidence collected over the past century), and also yield a simple geometrical solution for the classical three-body problem, which is a useful model for electronic orbits in simple diatomic molecules. A testable prediction for the helicoidal-type force is suggested.
Múnera, Héctor A.
2016-07-01
It is postulated that there exists a fundamental energy-like fluid, which occupies the flat three-dimensional Euclidean space that contains our universe, and obeys the two basic laws of classical physics: conservation of linear momentum, and conservation of total energy; the fluid is described by the classical wave equation (CWE), which was Schrödinger's first candidate to develop his quantum theory. Novel solutions for the CWE discovered twenty years ago are nonharmonic, inherently quantized, and universal in the sense of scale invariance, thus leading to quantization at all scales of the universe, from galactic clusters to the sub-quark world, and yielding a unified Lorentz-invariant quantum theory ab initio. Quingal solutions are isomorphic under both neo-Galilean and Lorentz transformations, and exhibit nother remarkable property: intrinsic unstability for large values of ℓ (a quantum number), thus limiting the size of each system at a given scale. Unstability and scale-invariance together lead to nested structures observed in our solar system; unstability may explain the small number of rows in the chemical periodic table, and nuclear unstability of nuclides beyond lead and bismuth. Quingal functions lend mathematical basis for Boscovich's unified force (which is compatible with many pieces of evidence collected over the past century), and also yield a simple geometrical solution for the classical three-body problem, which is a useful model for electronic orbits in simple diatomic molecules. A testable prediction for the helicoidal-type force is suggested.
Back-Reaction of Classical Fields on Black Hole Area Law
Huang, Wung-Hong
2015-01-01
We study the back-reaction of classical Maxwell field and massive scalar field on the BTZ black hole entropy. The exact values of the modification which correct the black hole area law are found. We discuss the similar properties between the scalar and Maxwell field which is investigated in both of Coulomb gauge and Lorentz gauge. The dependences of mass and mode number on the black hole entropy are illustrated. We also study the back-reaction by D branes, which is described by DBI action, and explicitly check that the classical solution which gives the black hole entropy precisely corrects the black hole area law. Our results extend the calculations of the generalized gravitational entropy proposed in recent by Lewkowycz and Maldacena [1].
Acoustic Force Density Acting on Inhomogeneous Fluids in Acoustic Fields
DEFF Research Database (Denmark)
Karlsen, Jonas Tobias; Augustsson, Per; Bruus, Henrik
2016-01-01
We present a theory for the acoustic force density acting on inhomogeneous fluids in acoustic fields on time scales that are slow compared to the acoustic oscillation period. The acoustic force density depends on gradients in the density and compressibility of the fluid. For microfluidic systems...
Appearance of gauge fields and forces beyond the adiabatic approximation
Energy Technology Data Exchange (ETDEWEB)
Gosselin, Pierre [Institut Fourier, UMR 5582 CNRS-UJF, UFR de Mathematiques, Universite Grenoble I, BP74, 38402 Saint Martin d' Heres, Cedex (France); Mohrbach, Herve, E-mail: mohrbach@univ-metz.f [Laboratoire de Physique Moleculaire et des Collisions, ICPMB-FR CNRS 2843, Universite Paul Verlaine-Metz, 57078 Metz Cedex 3 (France)
2010-09-03
We investigate the origin of quantum geometric phases, gauge fields and forces beyond the adiabatic regime. In particular, we extend the notions of geometric magnetic and electric forces discovered in studies of the Born-Oppenheimer approximation to arbitrary quantum systems described by matrix-valued quantum Hamiltonians. The results are illustrated by several physical relevant examples.
Pseudo-classical transport in a sheared magnetic field: Theory and simulation
Energy Technology Data Exchange (ETDEWEB)
Nevins, W.M.; Harte, J.; Gell, Y.
1979-11-01
The cross-field transport due to the trapping of electrons in a finite amplitude wave (pseudo-classical transport) is investigated. Both finite wave frequencies and magnetic shear are included. The single particle orbit equations are solved to obtain the trapping criterion as well as the trapped particle orbit width and bounce frequency. Using a random walk model, the scaling of the pseudo-classical transport coefficients with the parameters of the plasma and wave are deduced. This scaling is employed to extend a previous calculation of the transport coefficients to include magnetic shear which is found to reduce these transport coefficients. Computer simulations of this transport process are presented. The measured transport rates are in very good agreement with the previous kinetic calculation in the absence of magnetic shear and with this extension of pseudo-classical transport theory which includes magnetic shear.
El-Kaddah, N.; Szekely, J.
1982-01-01
A mathematical representation was developed for the electromagnetic force field, the flow field, the temperature field (and for transport controlled kinetics), in a levitation melted metal droplet. The technique of mutual inductances was employed for the calculation of the electromagnetic force field, while the turbulent Navier - Stokes equations and the turbulent convective transport equations were used to represent the fluid flow field, the temperature field and the concentration field. The governing differential equations, written in spherical coordinates, were solved numerically. The computed results were in good agreement with measurements, regarding the lifting force, and the average temperature of the specimen and carburization rates, which were transport controlled.
MATCH: An Atom- Typing Toolset for Molecular Mechanics Force Fields
Yesselman, Joseph D.; Price, Daniel J.; Knight, Jennifer L.; Brooks, Charles L.
2011-01-01
We introduce a toolset of program libraries collectively titled MATCH (Multipurpose Atom-Typer for CHARMM) for the automated assignment of atom types and force field parameters for molecular mechanics simulation of organic molecules. The toolset includes utilities for the conversion from multiple chemical structure file formats into a molecular graph. A general chemical pattern-matching engine using this graph has been implemented whereby assignment of molecular mechanics atom types, charges and force field parameters is achieved by comparison against a customizable list of chemical fragments. While initially designed to complement the CHARMM simulation package and force fields by generating the necessary input topology and atom-type data files, MATCH can be expanded to any force field and program, and has core functionality that makes it extendable to other applications such as fragment-based property prediction. In the present work, we demonstrate the accurate construction of atomic parameters of molecules within each force field included in CHARMM36 through exhaustive cross validation studies illustrating that bond increment rules derived from one force field can be transferred to another. In addition, using leave-one-out substitution it is shown that it is also possible to substitute missing intra and intermolecular parameters with ones included in a force field to complete the parameterization of novel molecules. Finally, to demonstrate the robustness of MATCH and the coverage of chemical space offered by the recent CHARMM CGENFF force field (Vanommeslaeghe, et al., JCC., 2010, 31, 671–690), one million molecules from the PubChem database of small molecules are typed, parameterized and minimized. PMID:22042689
Force-Free Electromagnetic Fields within Spinor Framework
Directory of Open Access Journals (Sweden)
V. N. Trishin
2016-01-01
Full Text Available The article deals with spinor representation of the force-free electrodynamics. The equations of the force-free electromagnetic field describe the physics of pulsars and black holes whose magnetospheres are filled with magnetically dominated relativistic plasma.The paper is a brief pedagogical introduction to the mathematics of the subject, based on 2-spinor calculi. The objective is to present the nonlinear theory of force-free fields in a compact and elegant form that the spinor framework provides. First, the algebraic classification of the Maxwell tensor is presented. Then, the reduced system of differential equations is obtained for two types of electromagnetic field and the basic features of the solutions are described. The null force-free field is connected with the shear-free geodesic null congruence in a space-time and is derived from a linear equation for a complex function. The magnetic force-free field is associated with the time-like 2-surface that represents the world-sheet of magnetic field line. The simplified system includes 4 linear differential equations for a real function. The article is educational in nature and there are no new solutions of force-free equations obtained.
IM-UFF: Extending the universal force field for interactive molecular modeling.
Jaillet, Léonard; Artemova, Svetlana; Redon, Stephane
2017-09-05
The universal force field (UFF) is a broadly applicable classical force field that contains parameters for almost every atom type of the periodic table. This force field is non-reactive, i.e. the topology of the system under study is considered as fixed and no creation or breaking of covalent bonds is possible. This paper introduces interactive modeling-UFF (IM-UFF), an extension of UFF that combines the possibility to significantly modify molecular structures (as with reactive force fields) with a broad diversity of supported systems thanks to the universality of UFF. Such an extension lets the user easily build and edit molecular systems interactively while being guided by physics based inter-atomic forces. This approach introduces weighted atom types and weighted bonds, used to update topologies and atom parameterizations at every time step of a simulation. IM-UFF has been evaluated on a large set of benchmarks and is proposed as a self-contained implementation integrated in a new module for the SAMSON software platform for computational nanoscience available at http://www.samson-connect.net. Copyright © 2017 Elsevier Inc. All rights reserved.
Mapping Nanoscale Electromagnetic Near-Field Distributions Using Optical Forces
Huang, Fei; Mardy, Zahra; Burdett, Jonathan; Wickramasinghe, H Kumar
2014-01-01
We demonstrate the application of Atomic Force Microscopy (AFM) based optical force microscopy to map the optical near-fields with nanometer resolution, limited only by the AFM probe geometry. We map the electric field distributions of tightly focused laser beams with different polarizations and show that the experimentally measured data agrees well with the theoretical predictions from a dipole-dipole interaction model, thereby validating our approach. We further validate the proposed technique by evaluating the optical electric field scattered by a spherical nanoparticle by measuring the optical forces between the nanoparticle and gold coated AFM probe. The technique allows for wavelength independent, background free, thermal noise limited mechanical imaging of optical phenomenon with sensitivity limited by AFM performance. Optical forces due to both electric and magnetic dipole-dipole interactions can be measured using this technique.
Classical 5D fields generated by a uniformly accelerated point source
Aharonovich, I
2009-01-01
Gauge fields associated with the manifestly covariant dynamics of particles in $(3,1)$ spacetime are five-dimensional. In this paper we explore the old problem of fields generated by a source undergoing hyperbolic motion in this framework. The 5D fields are computed numerically using absolute time $\\tau$-retarded Green-functions, and qualitatively compared with Maxwell fields generated by the same motion. We find that although the zero mode of all fields coincides with the corresponding Maxwell problem, the non-zero mode should affect, through the Lorentz force, the observed motion of test particles.
Khrennikov, Andrei
2016-01-01
The scientific methodology based on two descriptive levels, ontic (reality as it is ) and epistemic (observational), is briefly presented. Following Schr\\"odinger, we point to the possible gap between these two descriptions. Our main aim is to show that, although ontic entities may be inaccessible for observations, they can be useful for clarification of the physical nature of operational epistemic entities. We illustrate this thesis by the concrete example: starting with the concrete ontic model preceding quantum mechanics (the latter is treated as an epistemic model), namely, prequantum classical statistical field theory (PCSFT), we propose the natural physical interpretation for the basic quantum mechanical entity - the quantum state ("wave function"). The correspondence PCSFT to QM is not straightforward, it couples the covariance operators of classical (prequantum) random fields with the quantum density operators. We use this correspondence to clarify the physical meaning of the pure quantum state and th...
Banerjee, T; Banerjee, S; Sett, S; Ghosh, S; Rakshit, T; Mukhopadhyay, R
2016-01-01
DNA threading intercalators are a unique class of intercalating agents, albeit little biophysical information is available on their intercalative actions. Herein, the intercalative effects of nogalamycin, which is a naturally-occurring DNA threading intercalator, have been investigated by high-resolution atomic force microscopy (AFM) and spectroscopy (AFS). The results have been compared with those of the well-known chemotherapeutic drug daunomycin, which is a non-threading classical intercalator bearing structural similarity to nogalamycin. A comparative AFM assessment revealed a greater increase in DNA contour length over the entire incubation period of 48 h for nogalamycin treatment, whereas the contour length increase manifested faster in case of daunomycin. The elastic response of single DNA molecules to an externally applied force was investigated by the single molecule AFS approach. Characteristic mechanical fingerprints in the overstretching behaviour clearly distinguished the nogalamycin/daunomycin-treated dsDNA from untreated dsDNA-the former appearing less elastic than the latter, and the nogalamycin-treated DNA distinguished from the daunomycin-treated DNA-the classically intercalated dsDNA appearing the least elastic. A single molecule AFS-based discrimination of threading intercalation from the classical type is being reported for the first time.
Directory of Open Access Journals (Sweden)
T Banerjee
Full Text Available DNA threading intercalators are a unique class of intercalating agents, albeit little biophysical information is available on their intercalative actions. Herein, the intercalative effects of nogalamycin, which is a naturally-occurring DNA threading intercalator, have been investigated by high-resolution atomic force microscopy (AFM and spectroscopy (AFS. The results have been compared with those of the well-known chemotherapeutic drug daunomycin, which is a non-threading classical intercalator bearing structural similarity to nogalamycin. A comparative AFM assessment revealed a greater increase in DNA contour length over the entire incubation period of 48 h for nogalamycin treatment, whereas the contour length increase manifested faster in case of daunomycin. The elastic response of single DNA molecules to an externally applied force was investigated by the single molecule AFS approach. Characteristic mechanical fingerprints in the overstretching behaviour clearly distinguished the nogalamycin/daunomycin-treated dsDNA from untreated dsDNA-the former appearing less elastic than the latter, and the nogalamycin-treated DNA distinguished from the daunomycin-treated DNA-the classically intercalated dsDNA appearing the least elastic. A single molecule AFS-based discrimination of threading intercalation from the classical type is being reported for the first time.
On The Relativistic Classical Motion of a Radiating Spinning Particle in a Magnetic Field
Kar, Arnab
2010-01-01
We propose classical equations of motion for a charged particle with magnetic moment, taking radiation reaction into account. This generalizes the Landau-Lifshitz equations for the spinless case. In the special case of spin-polarized motion in a constant magnetic field (synchrotron motion) we verify that the particle does lose energy. Previous proposals did not predict dissipation of energy and also suffered from runaway solutions analogous to those of the Lorentz-Dirac equations of motion.
Directory of Open Access Journals (Sweden)
A. Sadeghi
2007-03-01
Full Text Available Using both mean field renormalization group (MFRG and Surface-Bulk MFRG (SBMFRG, we study the critical behavior of the classical Heisenberg and XY models on a simple cubic lattice. Critical temperatures as well as critical exponents, characteristic the universality classes of these two models were calculated, analytically for1, 2, 3 and 4 spin clusters. The results are in good agreement with higher accurate methods such as Monte Carlo and High- temperature series.
On the relativistic classical motion of a radiating spinning particle in a magnetic field
Kar, Arnab; Rajeev, S. G.
2011-04-01
We propose classical equations of motion for a charged particle with magnetic moment, taking radiation reaction into account. This generalizes the Landau-Lifshitz equations for the spinless case. In the special case of spin-polarized motion in a constant magnetic field (synchrotron motion) we verify that the particle does lose energy. Previous proposals did not predict dissipation of energy and also suffered from runaway solutions analogous to those of the Lorentz-Dirac equations of motion.
Classical field theories of first order and lagrangian submanifolds of premultisymplectic manifolds
Campos, Cédric M; Marrero, Juan Carlos
2011-01-01
A description of classical field theories of first order in terms of Lagrangian submanifolds of premultisymplectic manifolds is presented. For this purpose, a Tulczyjew's triple associated with a fibration is discussed. The triple is adapted to the extended Hamiltonian formalism. Using this triple, we prove that Euler-Lagrange and Hamilton-De Donder-Weyl equations are the local equations defining Lagrangian submanifolds of a premultisymplectic manifold.
On the existence of classical solutions for stationary extended mean field games
Gomes, Diogo A.
2014-04-01
In this paper we consider extended stationary mean-field games, that is mean-field games which depend on the velocity field of the players. We prove various a-priori estimates which generalize the results for quasi-variational mean-field games in Gomes et al. (2012). In addition we use adjoint method techniques to obtain higher regularity bounds. Then we establish the existence of smooth solutions under fairly general conditions by applying the continuity method. When applied to standard stationary mean-field games as in Lasry and Lions (2006), Gomes and Sanchez-Morgado (2011) or Gomes et al. (2012) this paper yields various new estimates and regularity properties not available previously. We discuss additionally several examples where the existence of classical solutions can be proved. © 2013 Elsevier Ltd. All rights reserved.
Force-field compensation in a manual tracking task.
Directory of Open Access Journals (Sweden)
Valentina Squeri
Full Text Available This study addresses force/movement control in a dynamic "hybrid" task: the master sub-task is continuous manual tracking of a target moving along an eight-shaped Lissajous figure, with the tracking error as the primary performance index; the slave sub-task is compensation of a disturbing curl viscous field, compatibly with the primary performance index. The two sub-tasks are correlated because the lateral force the subject must exert on the eight-shape must be proportional to the longitudinal movement speed in order to perform a good tracking. The results confirm that visuo-manual tracking is characterized by an intermittent control mechanism, in agreement with previous work; the novel finding is that the overall control patterns are not altered by the presence of a large deviating force field, if compared with the undisturbed condition. It is also found that the control of interaction-forces is achieved by a combination of arm stiffness properties and direct force control, as suggested by the systematic lateral deviation of the trajectories from the nominal path and the comparison between perturbed trials and catch trials. The coordination of the two sub-tasks is quickly learnt after the activation of the deviating force field and is achieved by a combination of force and the stiffness components (about 80% vs. 20%, which is a function of the implicit accuracy of the tracking task.
Quantum averaging and resonances: two-level atom in a one-mode classical laser field
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M. Amniat-Talab
2007-06-01
Full Text Available We use a nonperturbative method based on quantum averaging and an adapted from of resonant transformations to treat the resonances of the Hamiltonian of a two-level atom interacting with a one-mode classical field in Floquet formalism. We illustrate this method by extraction of effective Hamiltonians of the system in two regimes of weak and strong coupling. The results obtained in the strong-coupling regime, are valid in the whole range of the coupling constant for the one-photon zero-field resonance.
Tailor-made force fields for crystal-structure prediction.
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.
The harmonic force field and vibrational spectra of pyrrole
Xie, Yaoming; Fan, Kangnian; Boggs, James E.
The complete harmonic vibrational force field of pyrrole has been calculated by the ab initio gradient method at the Hartree-Fock level using the 4-21 basis set. The force field was then scaled with a set of six factors transferred from benzene, and the vibrational spectrum of pyrrole was calculated. This a priori prediction, made with no reference to observations on pyrrole, agreed with the known experimental fundamental frequencies with a mean deviation of 12 cm-1 for in-plane modes and 20 cm-1 for out-of-plane modes except for the NH wagging and NH stretch. A new set of ten scale factors was next obtained by direct fitting of the computed force field to the observed pyrrole spectrum, producing the best force field obtainable by combined use of the theoretical and experimental information. This force field reproduced the entire pyrrole spectrum with mean deviations of 4·2 cm-1 (in-plane) and 5·9 cm-1 (out-of-plane). The spectra of three deuterated forms of pyrrole were also computed. Infrared absorption intensities were calculated and proved very useful in examining assignments of the two ring torsional modes and the CH stretching modes.
A New Semi-Symmetric Uniﬁed Field Theory of the Classical Fields of Gravity and Electromagnetism
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Suhendro I.
2007-10-01
Full Text Available We attempt to present a classical theoretical framework in which the gravitational and electromagnetic fields are unified as intrinsic geometric objects in the space-time manifold. For this purpose, we first present the preliminary geometric considerations dealing with the metric differential geometry of Cartan connections. The unified field theory is then developed as an extension of the general theory of relativity based on a semi- symmetric Cartan connection which is meant to be as close as possible structurally to the symmetric connection of the Einstein-Riemann space-time.
Analysis of classical phase space and energy transfer for two rotating dipoles in an electric field
González-Férez, Rosario; Salas, J Pablo; Schmelcher, Peter
2016-01-01
We explore the classical dynamics of two interacting rotating dipoles that are fixed in the space and exposed to an external homogeneous electric field. Kinetic energy transfer mechanisms between the dipoles are investigated varying both the amount of initial excess kinetic energy of one of them and the strength of the electric field. In the field-free case, and depending on the initial excess energy an abrupt transition between equipartition and non-equipartition regimes is encountered. The study of the phase space structure of the system as well as the formulation of the Hamiltonian in an appropriate coordinate frame provide a thorough understanding of this sharp transition. When the electric field is turned on, the kinetic energy transfer mechanism is significantly more complex and the system goes through different regimes of equipartition and non-equipartition of the energy including chaotic behavior.
Phase diagram of the classical Heisenberg model in a trimodal random field distribution
Santos-Filho, A.; Albuquerque, D. F. de; Santos-Filho, J. B.; Batista, T. S. Araujo
2016-11-01
The classical spin 1 / 2 Heisenberg model on a simple cubic lattice, with fluctuating bond interactions between nearest neighbors and in the presence of a random magnetic field, is investigated by effective field theory based on two-spin cluster. The random field is drawn from the asymmetric and anisotropic trimodal probability distribution. The fluctuating bond is extracted from the symmetric and anisotropic bimodal probability. We estimate the transition temperatures, and the phase diagram in the Tc- h, Tc- p and Tc - α planes. We observe that the temperature of the tricritical point decreases with the increase of disorder in exchange interactions until the system ceases to display tricritical behavior. The disorder of the interactions and reentrant phenomena depends on the trimodal distribution of the random field.
Mean-field approximation for spacing distribution functions in classical systems
González, Diego Luis; Pimpinelli, Alberto; Einstein, T. L.
2012-01-01
We propose a mean-field method to calculate approximately the spacing distribution functions p(n)(s) in one-dimensional classical many-particle systems. We compare our method with two other commonly used methods, the independent interval approximation and the extended Wigner surmise. In our mean-field approach, p(n)(s) is calculated from a set of Langevin equations, which are decoupled by using a mean-field approximation. We find that in spite of its simplicity, the mean-field approximation provides good results in several systems. We offer many examples illustrating that the three previously mentioned methods give a reasonable description of the statistical behavior of the system. The physical interpretation of each method is also discussed.
A generalisation of classical electrodynamics for the prediction of scalar field effects
van Vlaenderen, K J
2003-01-01
Within the framework of Classical Electrodynamics (CED) it is common practice to choose freely an arbitrary gauge condition with respect to a gauge transformation of the electromagnetic potentials. The Lorenz gauge condition allows for the derivation of the inhomogeneous potential wave equations (IPWE), but this also means that scalar derivatives of the electromagnetic potentials are considered to be \\emph{unphysical}. However, these scalar expressions might have the meaning of a new physical field, $\\mathsf S$. If this is the case, then a generalised CED is required such that scalar field effects are predicted and such that experiments can be performed in order to verify or falsify this generalised CED. The IPWE are viewed as a generalised Gauss law and a generalised Ampe\\`re law, that also contain derivatives of $\\mathsf S$, after reformulating the IPWE in terms of fields. Some recent experiment show positive results that are in qualitative agreement with the presented predictions of scalar field effects, b...
The quench map in an integrable classical field theory: nonlinear Schrödinger equation
Caudrelier, Vincent; Doyon, Benjamin
2016-11-01
We study the non-equilibrium dynamics obtained by an abrupt change (a quench) in the parameters of an integrable classical field theory, the nonlinear Schrödinger equation. We first consider explicit one-soliton examples, which we fully describe by solving the direct part of the inverse scattering problem. We then develop some aspects of the general theory using elements of the inverse scattering method. For this purpose, we introduce the quench map which acts on the space of scattering data and represents the change of parameter with fixed field configuration (initial condition). We describe some of its analytic properties by implementing a higher level version of the inverse scattering method, and we discuss the applications of Darboux–Bäcklund transformations, Gelfand–Levitan–Marchenko equations and the Rosales series solution to a related, dual quench problem. Finally, we comment on the interplay between quantum and classical tools around the theme of quenches and on the usefulness of the quantization of our classical approach to the quantum quench problem.
Classical T Tauri stars: magnetic fields, coronae, and star-disc interactions
Johnstone, C P; Gregory, S G; Donati, J -F; Hussain, G
2013-01-01
The magnetic fields of young stars set their coronal properties and control their spin evolution via the star-disc interaction and outflows. Using 14 magnetic maps of 10 classical T Tauri stars (CTTSs) we investigate their closed X-ray emitting coronae, their open wind-bearing magnetic fields, and the geometry of magnetospheric accretion flows. The magnetic fields of all the CTTSs are multipolar. Stars with simpler (more dipolar) large-scale magnetic fields have stronger fields, are slower rotators, and have larger X-ray emitting coronae compared to stars with more complex large-scale magnetic fields. The field complexity controls the distribution of open and closed field regions across the stellar surface, and strongly influences the location and shapes of accretion hot spots. However, the higher order field components are of secondary importance in determining the total unsigned open magnetic flux, which depends mainly on the strength of the dipole component and the stellar surface area. Likewise, the dipol...
Latyshev, A V
2015-01-01
From Vlasov kinetic equation for collisionless plasmas distribution function in square-law approximation on size of electromagnetic field is received. Formulas for calculation electric current at any temperature (any degree of degeneration of electronic gas) are deduced. The case of small values of the wave numbers is considered. It is shown, that the nonlinearity account leads to occurrence the longitudinal electric current directed along a wave vector. This longitudinal current orthogonal to known transversal classical current, received at the linear analysis. From the kinetic equation with Wigner integral for collisionless quantum plasma distribution function is received in square-law on vector potential approximation. Formulas for calculation electric current at any temperature are deduced. The case of small values of wave number is considered. It is shown, that size of a longitudinal current at small values of wave number and for classical plasma and for quantum plasma coincide. Graphic comparison of dim...
Simulations of room temperature ionic liquids: From polarizable to coarse-grained force fields
Salanne, Mathieu
2015-01-01
Room temperature ionic liquids (RTILs) are solvent with unusual properties, which are difficult to characterize experimentally because of their intrinsic complexity (large number of atoms, strong Coulomb interactions). Molecular simulations have therefore been essential in our understanding of these systems. Depending on the target property and on the necessity to account for fine details of the molecular structure of the ions, a large range of simulation techniques are available. Here I focus on classical molecular dynamics, in which the level of complexity of the simulation, and therefore the computational cost, mostly depends on the force field. Depending on the representation of the ions, these are either classified as all-atom or coarse-grained. In addition, all-atom force fields may account for polarization effects if necessary. The most widely used methods for RTILs are described together with their main achievements and limitations.
Rodriguez, Alejandro W; Woolf, David N; Johnson, Steven G; Loncar, Marko; Capasso, Federico
2014-01-01
Whether intentionally introduced to exert control over particles and macroscopic objects, such as for trapping or cooling, or whether arising from the quantum and thermal fluctuations of charges in otherwise neutral bodies, leading to unwanted stiction between nearby mechanical parts, electromagnetic interactions play a fundamental role in many naturally occurring processes and technologies. In this review, we survey recent progress in the understanding and experimental observation of optomechanical and quantum-fluctuation forces. Although both of these effects arise from exchange of electromagnetic momentum, their dramatically different origins, involving either real or virtual photons, lead to different physical manifestations and design principles. Specifically, we describe recent predictions and measurements of attractive and repulsive optomechanical forces, based on the bonding and antibonding interactions of evanescent waves, as well as predictions of modified and even repulsive Casimir forces between n...
Zarei, Mohammad Hossein
2016-01-01
Although creating a unified theory in Elementary Particles Physics is still an open problem, there are a lot of attempts for unifying other fields of physics. Following such unifications, we regard a two dimensional (2D) classical $\\Phi^{4}$ field theory model to study several field theories with different symmetries in various dimensions. While the completeness of this model has been already proved by a mapping between statistical mechanics and quantum information theory, here, we take into account a fundamental systematic approach with purely mathematical basis to re-derive such completeness in a general manner. Due to simplicity and generality, we believe that our method leads to a general approach which can be understood by other physical communities as well as quantum information theorists. Furthermore, our proof of the completeness is not only a proof-of-principle, but also an interesting algorithmic proof. We consider a discrete version of a general field theory as an arbitrary polynomial function of f...
Local equilibria and state transfer of charged classical particles on a helix in an electric field
Plettenberg, J; Zampetaki, A V; Schmelcher, P
2016-01-01
We explore the effects of a homogeneous external electric field on the static properties and dynamical behavior of two charged particles confined to a helix. In contrast to the field-free setup which provides a separation of the center-of-mass and relative motion, the existence of an external force perpendicular to the helix axis couples the center-of-mass to the relative degree of freedom leading to equilibria with a localized center of mass. By tuning the external field various fixed points are created and/or annihilated through different bifurcation scenarios. We provide a detailed analysis of these bifurcations based on which we demonstrate a robust state transfer between essentially arbitrary equilibrium configurations of the two charges that can be induced by making the external force time-dependent.
Spatial Confinement of Ultrasonic Force Fields in Microfluidic Channels
DEFF Research Database (Denmark)
Manneberg, O; Hagsäter, Melker; Svennebring, J;
2009-01-01
of the microfluidic channel. The channel segments are remotely actuated by the use of frequency-specific external transducers with refracting wedges placed on top of the chips. The force field in each channel segment is characterized by the use of micrometer-resolution particle image velocimetry ( micro......-PIV). The confinement of the ultrasonic fields during single-or dual-segment actuation, as well as the cross-talk between two adjacent. fields, is characterized and quantified. Our results show that the field confinement typically scales with the acoustic wavelength, and that the cross-talk is insignificant between...
Demerdash, Omar; Head-Gordon, Teresa
2016-08-09
We analyze convergence of energies and forces for the AMOEBA classical polarizable model when evaluated as a many-body expansion (MBE) against the corresponding N-body parent potential in the context of a condensed-phase water simulation. This is in contrast to most MBE formulations based on quantum mechanics, which focus only on convergence of energies for gas-phase clusters. Using a single water molecule as a definition of a body, we find that truncation of the MBE at third order, 3-AMOEBA, captures direct polarization exactly and yields apparent good convergence of the mutual polarization energy. However, it renders large errors in the magnitude of polarization forces and requires at least fourth-order terms in the MBE to converge toward the parent potential gradient values. We can improve the convergence of polarization forces for 3-AMOEBA by embedding the polarization response of dimers and trimers within a complete representation of the fixed electrostatics of the entire system. We show that the electrostatic embedding formalism helps identify the specific configurations involving linear hydrogen-bonding arrangements that are poorly convergent at the 3-body level. By extending the definition of a body to be a large water cluster, we can reduce errors in forces to yield an approximate polarization model that is up to 10 times faster than the parent potential. The 3-AMOEBA model offers new ways to investigate how the properties of bulk water depend on the degree of connectivity in the liquid.
Classical solutions in quantum field theory solitons and instantons in high energy physics
Weinberg, Erick J
2012-01-01
Classical solutions play an important role in quantum field theory, high energy physics and cosmology. Real-time soliton solutions give rise to particles, such as magnetic monopoles, and extended structures, such as domain walls and cosmic strings, that have implications for early universe cosmology. Imaginary-time Euclidean instantons are responsible for important nonperturbative effects, while Euclidean bounce solutions govern transitions between metastable states. Written for advanced graduate students and researchers in elementary particle physics, cosmology and related fields, this book brings the reader up to the level of current research in the field. The first half of the book discusses the most important classes of solitons: kinks, vortices and magnetic monopoles. The cosmological and observational constraints on these are covered, as are more formal aspects, including BPS solitons and their connection with supersymmetry. The second half is devoted to Euclidean solutions, with particular emphasis on ...
Directory of Open Access Journals (Sweden)
V.V. Kudryashov
2010-01-01
Full Text Available Motion of a classical particle in 3-dimensional Lobachevsky and Riemann spaces is studied in the presence of an external magnetic field which is analogous to a constant uniform magnetic field in Euclidean space. In both cases three integrals of motions are constructed and equations of motion are solved exactly in the special cylindrical coordinates on the base of the method of separation of variables. In Lobachevsky space there exist trajectories of two types, finite and infinite in radial variable, in Riemann space all motions are finite and periodical. The invariance of the uniform magnetic field in tensor description and gauge invariance of corresponding 4-potential description is demonstrated explicitly. The role of the symmetry is clarified in classification of all possible solutions, based on the geometric symmetry group, SO(3,1 and SO(4 respectively.
Entanglement Entropy Renormalization for the NC scalar field coupled to classical BTZ geometry
Jurić, Tajron
2016-01-01
In this work, we consider a noncommutative (NC) massless scalar field coupled to the classical nonrotational BTZ geometry. In a manner of the theories where the gravity emerges from the underlying scalar field theory, we study the effective action and the entropy derived from this noncommutative model. In particular, the entropy is calculated by making use of the two different approaches, the brick wall method and the heat kernel method designed for spaces with conical singularity. We show that the UV divergent structures of the entropy, obtained through these two different methods, agree with each other. It is also shown that the same renormalization condition that removes the infinities from the effective action can also be used to renormalize the entanglement entropy for the same system. Besides, the interesting feature of the NC model considered here is that it allows an interpretation in terms of an equivalent system comprising of a commutative massive scalar field, but in a modified geometry; that of th...
A Langevin Approach to a Classical Brownian Oscillator in an Electromagnetic Field
Espinoza Ortiz, J. S.; Bauke, F. C.; Lagos, R. E.
2016-08-01
We consider a charged Brownian particle bounded by an harmonic potential, embedded in a Markovian heat bath and driven from equilibrium by external electric and magnetic fields. We develop a quaternionic-like (or Pauli spinor-like) representation, hitherto exploited in classical Lorentz related dynamics. Within this formalism, in a very straight forward and elegant fashion, we compute the exact solution for the resulting generalized Langevin equation, for the case of a constant magnetic field. For the case the source electromagnetic fields satisfy Maxwell's equations, yielding spinor-like Mathieu equations, we compute the solutions within the JWKB approximation. With the solutions at hand we further compute spatial, velocities and crossed time correlations. In particular we study the (kinetically defined) nonequilbrium temperature. Therefore, we can display the system's time evolution towards equilibrium or towards non equilibrium (steady or not) states.
Parametric Instability of Classical Yang-Mills Fields in an Expanding Geometry
Tsutsui, Shoichiro; Ohnishi, Akira
2015-01-01
We investigate the instability of classical Yang-Mills field in an expanding geometry under a color magnetic background field within the linear regime. We consider homogeneous, boost-invariant and time-dependent color magnetic fields simulating the glasma configuration. We introduce the conformal coordinates which enable us to map an expanding problem approximately into a nonexpanding problem. We find that the fluctuations with finite longitudinal momenta can grow exponentially due to parametric instability. Fluctuations with finite transverse momenta can also show parametric instability, but their momenta are restricted to be small. The most unstable modes start to grow exponentially in the early stage of the dynamics and they may affect the thermalization in heavy-ion collisions.
Parametric instability of classical Yang-Mills fields in an expanding geometry
Tsutsui, Shoichiro; Kunihiro, Teiji; Ohnishi, Akira
2016-07-01
We investigate the instability of a classical Yang-Mills field in an expanding geometry under a color magnetic background field within the linear regime. We consider homogeneous, boost-invariant, and time-dependent color magnetic fields simulating the glasma configuration. We introduce the conformal coordinates which enable us to map an expanding problem approximately into a nonexpanding problem. We find that the fluctuations with finite longitudinal momenta can grow exponentially due to parametric instability. Fluctuations with finite transverse momenta can also show parametric instability, but their momenta are restricted to be small. The most unstable modes start to grow exponentially in the early stage of the dynamics, and they may affect the thermalization in heavy-ion collisions.
On the Distribution of Neutral and Charged Pions through the Production of a Classical Pion Field
Anselm, A A; Bander, Myron
1994-01-01
High energy reactions may produce a state around the collision point that is best described by a classical pion field. Such a field might be an isospin rotated vacuum of the chiral $\\sigma$-model or, as discussed in this work, a solution of the equations of motion resultinng from the coupling of fields of this model to quarks produced in the collision. In such configurations all directions in isospin space are allowed leading to a sizable probability of events with, essentially, only charged particles (Centauros) or all neutral particles (anti-Centauros). (In more common statistical models of multiparticle production, the probability of such events is suppressed exponentially by the total multiplicity.) We find that the isospin violation due to the mass difference of the up and down quarks has a significant effect on these distributions and enhances the production of events consisting predominantly of neutral particles.
Classical R-matrix theory for bi-Hamiltonian field systems
Energy Technology Data Exchange (ETDEWEB)
Blaszak, Maciej [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland); Szablikowski, Blazej M [Department of Mathematics, University of Glasgow, Glasgow G12 8QW (United Kingdom)], E-mail: blaszakm@amu.edu.pl, E-mail: b.szablikowski@maths.gla.ac.uk
2009-10-09
This is a survey of the application of the classical R-matrix formalism to the construction of infinite-dimensional integrable Hamiltonian field systems. The main point is the study of bi-Hamiltonian structures. Appropriate constructions on Poisson, noncommutative and loop algebras as well as the central extension procedure are presented. The theory is developed for (1 + 1)- and (2 + 1)-dimensional field and lattice soliton systems as well as hydrodynamic systems. The formalism presented contains sufficiently many proofs and important details to make it self-contained and complete. The general theory is applied to several infinite-dimensional Lie algebras in order to construct both dispersionless and dispersive (soliton) integrable field systems.
HCO+ dissociation in a strong laser field: An ab initio classical trajectory study
Lee, Suk Kyoung; Li, Wen; Bernhard Schlegel, H.
2012-05-01
We have investigated the photodissociation of HCO+ in a strong field with a wavelength of 10 μm using ab initio molecular dynamics. Classical trajectories were calculated at three field intensities. At 2.9 × 1014 W/cm2 and phase ϕ = 0, protons have two distinct dissociation times, mainly due to the reorientation of HCO+ relative to the field direction prior to dissociation. The kinetic energy distribution at this intensity agrees with Wardlaw's wagging tail model, suggesting that dissociation occurs through barrier-suppression. At 1.7 × 1014 and 8.8 × 1013 W/cm2, barrier suppression is incomplete and the maximum kinetic energy is less than predicted by the wagging tail model.
On Cluster Properties of Classical Ferromagnets in an External Magnetic Field
Fröhlich, Jürg; Rodríguez, Pierre-François
2017-02-01
Correlation functions of ferromagnetic spin systems satisfying a Lee-Yang property are studied. It is shown that, for classical systems in a non-vanishing uniform external magnetic field h, the connected correlation functions decay exponentially in the distances between the spins, i.e., the inverse correlation length ("mass gap"), m( h), is strictly positive. Our proof is very short and transparent and is valid for complex values of the external magnetic field h, provided that Re h not = 0. It implies a mean-field lower bound on m( h), as h searrow 0, first established by Lebowitz and Penrose for the Ising model. Our arguments also apply to some quantum spin systems.
Femtosecond measurements of electric fields: from classical amplitudes to quantum fluctuations
Riek, Claudius; Seletskiy, Denis V.; Leitenstorfer, Alfred
2017-03-01
Ultrabroadband electro-optic sampling is presented as an extremely sensitive technique to detect electric field amplitudes in free space. The temporal resolution provided by few-femtosecond laser pulses results in a bandwidth exceeding 100 THz, potentially covering the entire infrared spectral range. A pedagogic introduction to the operational principle of the method is given along the lines of a classical coherent input field and a zincblende-type electro-optic sensor. We then show that even the bare vacuum fluctuations of the electric field in the quantum ground state may be detected. This time-domain approach to quantum physics operates directly on sub-cycle scales where no local energy conservation holds. Therefore, signals may be obtained from purely virtual photons without amplification to finite intensity.
Institute of Scientific and Technical Information of China (English)
无
2007-01-01
Based on the cascade two-photon laser dynamic equation derived with the technique of quantum Langevin operators with the considerations of coherently prepared three-level atoms and the classical field injected into the cavity, we numerically study the effects of atomic coherence and classical field on the chaotic dynamics of a two-photon laser. Lyapunov exponent and bifurcation diagram calculations show that the Lorenz chaos and hyperchaos can be induced or inhibited by the atomic coherence and the classical field via crisis or Hopf bifurcations.
Mapping the force-field of a hydrogen bonded assembly
Moriarty, Philip
2014-03-01
Hydrogen-bonding underpins the structure, properties, and dynamics of a vast array of systems spanning a wide variety of scientific fields. From the striking complexity of the phase diagram of H2O and the elegance of base pair interactions in DNA, to the directionality inherent in supramolecular self-assembly at surfaces, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the H-bond, including the magnitude of the force and binding energy, force constant, and decay length associated with the interaction, have been vigorously debated for many decades. I will discuss how dynamic force microscopy (DFM) using a qPlus sensor can quantitatively map the tip-sample force-field for naphthalene tetracarboxylic diimide (NTCDI) molecules hydrogen-bonded in 2D assemblies. A comparison of experimental images and force spectra with their simulated counterparts from density functional theory calculations shows that image contrast due to intermolecular hydrogen bonds arises fundamentally from charge density depletion due to strong tip-sample interactions. Interpretation of DFM images of hydrogen bonds therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.
Cosmological consequences of classical flavor-space locked gauge field radiation
Bielefeld, Jannis; Caldwell, Robert R.
2015-06-01
We propose a classical SU(2) gauge field in a flavor-space locked configuration as a species of radiation in the early Universe and show that it would have a significant imprint on a primordial stochastic gravitational wave spectrum. In the flavor-space locked configuration, the electric and magnetic fields of each flavor are parallel and mutually orthogonal to other flavors, with isotropic and homogeneous stress energy. Due to the non-Abelian coupling, the gauge field breaks the symmetry between left- and right-circularly polarized gravitational waves. This broken chiral symmetry results in a unique signal: nonzero cross-correlation of the cosmic microwave background temperature and polarization, T B and E B , both of which should be zero in the standard, chiral symmetric case. We forecast the ability of current and future cosmic microwave background experiments to constrain this model. Furthermore, a wide range of behavior is shown to emerge, depending on the gauge field coupling, abundance, and allocation into electric and magnetic field energy density. The fluctuation power of primordial gravitational waves oscillates back and forth into fluctuations of the gauge field. In certain cases, the gravitational wave spectrum is shown to be suppressed or amplified by up to an order of magnitude depending on the initial conditions of the gauge field.
Classic and Quantum Capacitances in Bernal Bilayer and Trilayer Graphene Field Effect Transistor
Directory of Open Access Journals (Sweden)
Hatef Sadeghi
2013-01-01
Full Text Available Our focus in this study is on characterizing the capacitance voltage (C-V behavior of Bernal stacking bilayer graphene (BG and trilayer graphene (TG as the channel of FET devices. The analytical models of quantum capacitance (QC of BG and TG are presented. Although QC is smaller than the classic capacitance in conventional devices, its contribution to the total metal oxide semiconductor capacitor in graphene-based FET devices becomes significant in the nanoscale. Our calculation shows that QC increases with gate voltage in both BG and TG and decreases with temperature with some fluctuations. However, in bilayer graphene the fluctuation is higher due to its tunable band structure with external electric fields. In similar temperature and size, QC in metal oxide BG is higher than metal oxide TG configuration. Moreover, in both BG and TG, total capacitance is more affected by classic capacitance as the distance between gate electrode and channel increases. However, QC is more dominant when the channel becomes thinner into the nanoscale, and therefore we mostly deal with quantum capacitance in top gate in contrast with bottom gate that the classic capacitance is dominant.
Force Structure Matters: The US Field Artillery in Operational Art
2015-05-23
Force Structure Matters: The US Field Artillery in Operational Art A Monograph by MAJ Alex A. Aquino United States Army...The US Field Artillery in Operational Art 5a. CONTRACT NUMBER 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6. AUTHOR(S) MAJ Alex A. Aquino... art . First, the monograph evaluates the fires capability requirements outlined in the US Army capstone concepts and assesses the effectiveness of the
Field test of classical symmetric encryption with continuous variables quantum key distribution.
Jouguet, Paul; Kunz-Jacques, Sébastien; Debuisschert, Thierry; Fossier, Simon; Diamanti, Eleni; Alléaume, Romain; Tualle-Brouri, Rosa; Grangier, Philippe; Leverrier, Anthony; Pache, Philippe; Painchault, Philippe
2012-06-18
We report on the design and performance of a point-to-point classical symmetric encryption link with fast key renewal provided by a Continuous Variable Quantum Key Distribution (CVQKD) system. Our system was operational and able to encrypt point-to-point communications during more than six months, from the end of July 2010 until the beginning of February 2011. This field test was the first demonstration of the reliability of a CVQKD system over a long period of time in a server room environment. This strengthens the potential of CVQKD for information technology security infrastructure deployments.
Field Test of Classical Symmetric Encryption with Continuous Variable Quantum Key Distribution
Jouguet, Paul; Debuisschert, Thierry; Fossier, Simon; Diamanti, Eleni; Alléaume, Romain; Tualle-Brouri, Rosa; Grangier, Philippe; Leverrier, Anthony; Pache, Philippe; Painchault, Philippe
2012-01-01
We report on the design and performance of a point-to-point classical symmetric encryption link with fast key renewal provided by a Continuous Variable Quantum Key Distribution (CVQKD) system. Our system was operational and able to encrypt point-to-point communications during more than six months, from the end of July 2010 until the beginning of February 2011. This field test was the first demonstration of the reliability of a CVQKD system over a long period of time in a server room environment. This strengthens the potential of CVQKD for information technology security infrastructure deployments.
Energy buildup in sheared force-free magnetic fields
Wolfson, Richard; Low, Boon C.
1992-01-01
Photospheric displacement of the footpoints of solar magnetic field lines results in shearing and twisting of the field, and consequently in the buildup of electric currents and magnetic free energy in the corona. The sudden release of this free energy may be the origin of eruptive events like coronal mass ejections, prominence eruptions, and flares. An important question is whether such an energy release may be accompanied by the opening of magnetic field lines that were previously closed, for such open field lines can provide a route for matter frozen into the field to escape the sun altogether. This paper presents the results of numerical calculations showing that opening of the magnetic field is permitted energetically, in that it is possible to build up more free energy in a sheared, closed, force-free magnetic field than is in a related magnetic configuration having both closed and open field lines. Whether or not the closed force-free field attains enough energy to become partially open depends on the form of the shear profile; the results presented compare the energy buildup for different shear profiles. Implications for solar activity are discussed briefly.
Modeling Enzymatic Transition States by Force Field Methods
DEFF Research Database (Denmark)
Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank
2009-01-01
The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...
Martini Coarse-Grained Force Field : Extension to DNA
Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Akhshi, Parisa; Tieleman, D. Peter; Marrink, Siewert J.
2015-01-01
We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the nudeobas
Martini Coarse-Grained Force Field : Extension to Carbohydrates
Lopez, Cesar A.; Rzepiela, Andrzej J.; de Vries, Alex H.; Dijkhuizen, Lubbert; Huenenberger, Philippe H.; Marrink, Siewert J.
2009-01-01
We present an extension of the Martini coarse-grained force field to carbohydrates. The parametrization follows the same philosophy as was used previously for lipids and proteins, focusing on the reproduction of partitioning free energies of small compounds between polar and nonpolar phases. The
Martini Coarse-Grained Force Field : Extension to DNA
Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Akhshi, Parisa; Tieleman, D. Peter; Marrink, Siewert J.
2015-01-01
We systematically parameterized a coarsegrained (CG) model for DNA that is compatible with the Martini force field. The model maps each nucleotide into six to seven CG beads and is parameterized following the Martini philosophy. The CG nonbonded interactions are based on partitioning of the nudeobas
Sustaining the US Air Force’s Force Support Career Field through Officer Workforce Planning
2012-07-01
communities upon establishment of the Force Support officer career field. With the 38F career field merger and creation of the FSS, officers previously...section. As the development of a competency model typically entails significant investments of time and money , one should ideally first define the...potential workforce management and assignment shortcomings. Dues (2011) utilized a simulation tool to determine how dynamic endogenous and exogenous
Optimization of force constants with an Urey-Bradley force field avoiding normal mode crossings.
Vivoni, A; Birke, R; Lombardi, J
2001-03-01
We present a method that simplifies the refinement of force constants in normal mode calculations and makes the results more reliable. The method avoids normal mode crossings by constraining the force constants during refinement. It was tested with pyrrole, imidazole, benzene, pyridine, pyrimidine, aniline and adenine using a Urey-Bradley force field. The global error of the frequency fit for these molecules was 0.61%. The method reproduced with fewer parameters the accuracy of similar calculations of the single ring aromatic compounds. It improved the accuracy and isotopic shifts of previous empirical calculations of adenine by 40%. The C-C and C-N stretchings differed by less than 7% from the values of force constant-bond length empirical relations.
The Quench Map in an Integrable Classical Field Theory: Nonlinear Schr\\"odinger Equation
Caudrelier, Vincent
2016-01-01
We study the non-equilibrium dynamics obtained by an abrupt change (a {\\em quench}) in the parameters of an integrable classical field theory, the nonlinear Schr\\"odinger equation. We first consider explicit one-soliton examples, which we fully describe by solving the direct part of the inverse scattering problem. We then develop some aspects of the general theory using elements of the inverse scattering method. For this purpose, we introduce the {\\em quench map} which acts on the space of scattering data and represents the change of parameter with fixed field configuration (initial condition). We describe some of its analytic properties by implementing a higher level version of the inverse scattering method, and we discuss the applications of Darboux-B\\"acklund transformations, Gelfand-Levitan-Marchenko equations and the Rosales series solution to a related, dual quench problem. Finally, we comment on the interplay between quantum and classical tools around the theme of quenches and on the usefulness of the ...
Magnetic properties of a classical XY spin dimer in a "planar" magnetic field
Ciftja, Orion; Prenga, Dode
2016-10-01
Single-molecule magnetism originates from the strong intra-molecular magnetic coupling of a small number of interacting spins. Such spins generally interact very weakly with the neighboring spins in the other molecules of the compound, therefore, inter-molecular spin couplings are negligible. In certain cases the number of magnetically coupled spins is as small as a dimer, a system that can be considered the smallest nanomagnet capable of storing non-trivial magnetic information on the molecular level. Additional interesting patterns arise if the spin motion is confined to a two-dimensional space. In such a scenario, clusters consisting of spins with large-spin values are particularly attractive since their magnetic interactions can be described well in terms of classical Heisenberg XY spins. In this work we calculate exactly the magnetic properties of a nanomagnetic dimer of classical XY spins in a "planar" external magnetic field. The problem is solved by employing a mathematical approach whose idea is the introduction of auxiliary spin variables into the starting expression of the partition function. Results for the total internal energy, total magnetic moment, spin-spin correlation function and zero-field magnetic susceptibility can serve as a basis to understand the magnetic properties of large-spin dimer building blocks.
Equation of motion of a classical scalar field with back reaction of produced particles
Energy Technology Data Exchange (ETDEWEB)
Dolgov, A.D. E-mail: dolgov@tac.dk; Hansen, S.H. E-mail: sthansen@tac.dk
1999-05-24
In the one-loop approximation we derive the equation of motion for a classical scalar field phi (cursive,open) Greek{sub c}(t) with the back reaction of particle production included. Renormalization of mass and couplings of phi (cursive,open) Greek{sub c} is done explicitly. The equation is non-local in time, but can easily be treated perturbatively or numerically. For the weak trilinear coupling of the external field to the produced particles, the new equation gives the same solution as the familiar one with the {gamma}phi (cursive,open) Greek{sub c} term. For a stronger coupling and other types of couplings the results are significantly different. The equation can be applied to the universe heating by the inflaton decay and to spontaneous baryogenesis.
Classical and quantum theory of the massive spin-two field
Koenigstein, Adrian; Giacosa, Francesco; Rischke, Dirk H.
2016-05-01
In this paper, we review classical and quantum field theory of massive non-interacting spin-two fields. We derive the equations of motion and Fierz-Pauli constraints via three different methods: the eigenvalue equations for the Casimir invariants of the Poincaré group, a Lagrangian approach, and a covariant Hamilton formalism. We also present the conserved quantities, the solution of the equations of motion in terms of polarization tensors, and the tree-level propagator. We then discuss canonical quantization by postulating commutation relations for creation and annihilation operators. We express the energy, momentum, and spin operators in terms of the former. As an application, quark-antiquark currents for tensor mesons are presented. In particular, the current for tensor mesons with quantum numbers JPC =2-+ is, to our knowledge, given here for the first time.
Various aspects of magnetic field influence on forced convection
Directory of Open Access Journals (Sweden)
Pleskacz Lukasz
2016-01-01
Full Text Available Flows in the channels of various geometry can be found everywhere in industrial or daily life applications. They are used to deliver media to certain locations or they are the place where heat may be exchanged. For Authors both points of view are interesting. The enhancement methods for heat transfer during the forced convection are demanded due to a technological development and tendency to miniaturization. At the same time it is also worth to find mechanisms that would help to avoid negative effects like pressure losses or sedimentation in the channel flows. This paper shows and discuss various aspects of magnetic field influence on forced convection. A mathematical model consisted of the mass, momentum and energy conservation equations. In the momentum conservation equation magnetic force term was included. In order to calculate this magnetic force Biot-Savart’s law was utilized. Numerical analysis was performed with the usage of commonly applied software. However, userdefined functions were implemented. The results revealed that both temperature and velocity fields were influenced by the strong magnetic field.
Particle energization in a chaotic force-free magnetic field
Li, Xiaocan; Li, Gang; Dasgupta, Brahmananda
2015-04-01
A force-free field (FFF) is believed to be a reasonable description of the solar corona and in general a good approximation for low-beta plasma. The equations describing the magnetic field of FFF is similar to the ABC fluid equations which has been demonstrated to be chaotic. This implies that charged particles will experience chaotic magnetic field in the corona. Here, we study particle energization in a time-dependent FFF using a test particle approach. An inductive electric field is introduced by turbulent motions of plasma parcels. We find efficient particle acceleration with power-law like particle energy spectra. The power-law indices depend on the amplitude of plasma parcel velocity field and the spatial scales of the magnetic field fluctuation. The spectra are similar for different particle species. This model provide a possible mechanism for seed population generation for particle acceleration by, e.g., CME-driven shocks. Generalization of our results to certain non-force-free-field (NFFF) is straightforward as the sum of two or multiple FFFs naturally yield NFFF.
Atomistic force field for alumina fit to density functional theory.
Sarsam, Joanne; Finnis, Michael W; Tangney, Paul
2013-11-28
We present a force field for bulk alumina (Al2O3), which has been parametrized by fitting the energies, forces, and stresses of a large database of reference configurations to those calculated with density functional theory (DFT). We use a functional form that is simpler and computationally more efficient than some existing models of alumina parametrized by a similar technique. Nevertheless, we demonstrate an accuracy of our potential that is comparable to those existing models and to DFT. We present calculations of crystal structures and energies, elastic constants, phonon spectra, thermal expansion, and point defect formation energies.
Non-Markovian Brownian motion in a magnetic field and time-dependent force fields
Hidalgo-Gonzalez, J. C.; Jiménez-Aquino, J. I.; Romero-Bastida, M.
2016-11-01
This work focuses on the derivation of the velocity and phase-space generalized Fokker-Planck equations for a Brownian charged particle embedded in a memory thermal bath and under the action of force fields: a constant magnetic field and arbitrary time-dependent force fields. To achieve the aforementioned goal we use a Gaussian but non-Markovian generalized Langevin equation with an arbitrary friction memory kernel. In a similar way, the generalized diffusion equation in the zero inertia limit is also derived. Additionally we show, in the absence of the time-dependent external forces, that, if the fluctuation-dissipation relation of the second kind is valid, then the generalized Langevin dynamics associated with the charged particle reaches a stationary state in the large-time limit. The consistency of our theoretical results is also verified when they are compared with those derived in the absence of the force fields and in the Markovian case.
Leib, Raz; Karniel, Amir; Nisky, Ilana
2015-05-01
During interaction with objects, we form an internal representation of their mechanical properties. This representation is used for perception and for guiding actions, such as in precision grip, where grip force is modulated with the predicted load forces. In this study, we explored the relationship between grip force adjustment and perception of stiffness during interaction with linear elastic force fields. In a forced-choice paradigm, participants probed pairs of virtual force fields while grasping a force sensor that was attached to a haptic device. For each pair, they were asked which field had higher level of stiffness. In half of the pairs, the force feedback of one of the fields was delayed. Participants underestimated the stiffness of the delayed field relatively to the nondelayed, but their grip force characteristics were similar in both conditions. We analyzed the magnitude of the grip force and the lag between the grip force and the load force in the exploratory probing movements within each trial. Right before answering which force field had higher level of stiffness, both magnitude and lag were similar between delayed and nondelayed force fields. These results suggest that an accurate internal representation of environment stiffness and time delay was used for adjusting the grip force. However, this representation did not help in eliminating the bias in stiffness perception. We argue that during performance of a perceptual task that is based on proprioceptive feedback, separate neural mechanisms are responsible for perception and action-related computations in the brain.
An optimized charge penetration model for use with the AMOEBA force field.
Rackers, Joshua A; Wang, Qiantao; Liu, Chengwen; Piquemal, Jean-Philip; Ren, Pengyu; Ponder, Jay W
2016-12-21
The principal challenge of using classical physics to model biomolecular interactions is capturing the nature of short-range interactions that drive biological processes from nucleic acid base stacking to protein-ligand binding. In particular most classical force fields suffer from an error in their electrostatic models that arises from an ability to account for the overlap between charge distributions occurring when molecules get close to each other, known as charge penetration. In this work we present a simple, physically motivated model for including charge penetration in the AMOEBA (Atomic Multipole Optimized Energetics for Biomolecular Applications) force field. With a function derived from the charge distribution of a hydrogen-like atom and a limited number of parameters, our charge penetration model dramatically improves the description of electrostatics at short range. On a database of 101 biomolecular dimers, the charge penetration model brings the error in the electrostatic interaction energy relative to the ab initio SAPT electrostatic interaction energy from 13.4 kcal mol(-1) to 1.3 kcal mol(-1). The model is shown not only to be robust and transferable for the AMOEBA model, but also physically meaningful as it universally improves the description of the electrostatic potential around a given molecule.
Institute of Scientific and Technical Information of China (English)
ChenJing
2004-01-01
Until recently the hydrogen molecule structural parameters are calculated with the methods of quantum mechanics. To achieve results close to experimental values, the wave function used is complicated and has no clear physical meaning. Because the distribution of the electron probability density is a statistical rule, the macro-time has actually been used in the concept on a electron cloud graph. Here are obtained three formulas with a classical mechanics method on the bond-length re , bond-energy De and force constant k of the ground state hydrogen molecule, which have a clear physical meaning but no artificial parameters, and compared with experimental values, the relative errors are respectively less than 1% , 2% and 4% .
Field measurement of basal forces generated by erosive debris flows
McCoy, S.W.; Tucker, G.E.; Kean, J.W.; Coe, J.A.
2013-01-01
It has been proposed that debris flows cut bedrock valleys in steeplands worldwide, but field measurements needed to constrain mechanistic models of this process remain sparse due to the difficulty of instrumenting natural flows. Here we present and analyze measurements made using an automated sensor network, erosion bolts, and a 15.24 cm by 15.24 cm force plate installed in the bedrock channel floor of a steep catchment. These measurements allow us to quantify the distribution of basal forces from natural debris‒flow events that incised bedrock. Over the 4 year monitoring period, 11 debris‒flow events scoured the bedrock channel floor. No clear water flows were observed. Measurements of erosion bolts at the beginning and end of the study indicated that the bedrock channel floor was lowered by 36 to 64 mm. The basal force during these erosive debris‒flow events had a large‒magnitude (up to 21 kN, which was approximately 50 times larger than the concurrent time‒averaged mean force), high‒frequency (greater than 1 Hz) fluctuating component. We interpret these fluctuations as flow particles impacting the bed. The resulting variability in force magnitude increased linearly with the time‒averaged mean basal force. Probability density functions of basal normal forces were consistent with a generalized Pareto distribution, rather than the exponential distribution that is commonly found in experimental and simulated monodispersed granular flows and which has a lower probability of large forces. When the bed sediment thickness covering the force plate was greater than ~ 20 times the median bed sediment grain size, no significant fluctuations about the time‒averaged mean force were measured, indicating that a thin layer of sediment (~ 5 cm in the monitored cases) can effectively shield the subjacent bed from erosive impacts. Coarse‒grained granular surges and water‒rich, intersurge flow had very similar basal force distributions despite
Force-Field Based Quasi-Chemical Method for Rapid Evaluation of Binary Phase Diagrams.
Sweere, Augustinus J M; Fraaije, Johannes G E M
2015-11-05
We present the Pair Configurations to Molecular Activity Coefficients (PAC-MAC) method. The method is based on the pair sampling technique of Blanco (Fan, C. F.; Olafson, B. D.; Blanco, M.; Hsu, S. L. Application of Molecular Simulation to Derive Phase Diagrams of Binary Mixtures. Macromolecules 1992, 25, 3667-3676) with an extension that takes the packing of the molecules into account by a free energy model. The intermolecular energy is calculated using classical force fields. PAC-MAC is able to predict activity coefficients and corresponding vapor-liquid equilibrium diagrams at least 4 orders of magnitude faster than molecular simulations. The accuracy of the PAC-MAC method is tested by comparing the results with experimental data and with the results of the COSMO-SAC model (Lin, S.-T.; Sandler, S. I. A Priori Phase Equilibrium Prediction from a Segment Contribution Solvation Model. Ind. Eng. Chem. Res. 2002, 41, 899-913). PAC-MAC (using the OPLS-aa force field) is shown to be comparable in accuracy to COSMO-SAC, at the considerable advantage that PAC-MAC in principle does not require quantum calculation, provided proper force fields to be available.
Levitation forces of a bulk YBCO superconductor in gradient varying magnetic fields
Jiang, J.; Gong, Y. M.; Wang, G.; Zhou, D. J.; Zhao, L. F.; Zhang, Y.; Zhao, Y.
2015-09-01
The levitation forces of a bulk YBCO superconductor in gradient varying high and low magnetic fields generated from a superconducting magnet were investigated. The magnetic field intensity of the superconducting magnet was measured when the exciting current was 90 A. The magnetic field gradient and magnetic force field were both calculated. The YBCO bulk was cooled by liquid nitrogen in field-cooling (FC) and zero-field-cooling (ZFC) condition. The results showed that the levitation forces increased with increasing the magnetic field intensity. Moreover, the levitation forces were more dependent on magnetic field gradient and magnetic force field than magnetic field intensity.
Mück, W
1998-01-01
We use the AdS/CFT correspondence to calculate CFT correlation functions of vector and spinor fields. The connection between the AdS and boundary fields is properly treated via a Dirichlet boundary value problem.
Mapping the force field of a hydrogen-bonded assembly
Sweetman, A. M.; Jarvis, S. P.; Sang, Hongqian; Lekkas, I.; Rahe, P.; Wang, Yu; Wang, Jianbo; Champness, N. R.; Kantorovich, L.; Moriarty, P.
2014-05-01
Hydrogen bonding underpins the properties of a vast array of systems spanning a wide variety of scientific fields. From the elegance of base pair interactions in DNA to the symmetry of extended supramolecular assemblies, hydrogen bonds play an essential role in directing intermolecular forces. Yet fundamental aspects of the hydrogen bond continue to be vigorously debated. Here we use dynamic force microscopy (DFM) to quantitatively map the tip-sample force field for naphthalene tetracarboxylic diimide molecules hydrogen-bonded in two-dimensional assemblies. A comparison of experimental images and force spectra with their simulated counterparts shows that intermolecular contrast arises from repulsive tip-sample interactions whose interpretation can be aided via an examination of charge density depletion across the molecular system. Interpreting DFM images of hydrogen-bonded systems therefore necessitates detailed consideration of the coupled tip-molecule system: analyses based on intermolecular charge density in the absence of the tip fail to capture the essential physical chemistry underpinning the imaging mechanism.
Modeling Enzymatic Transition States by Force Field Methods
DEFF Research Database (Denmark)
Hansen, Mikkel Bo; Jensen, Hans Jørgen Aagaard; Jensen, Frank
2009-01-01
The SEAM method, which models a transition structure as a minimum on the seam of two diabatic surfaces represented by force field functions, has been used to generate 20 transition structures for the decarboxylation of orotidine by the orotidine-5'-monophosphate decarboxylase enzyme. The dependence...... by various electronic structure methods, where part of the enzyme is represented by a force field description and the effects of the solvent are represented by a continuum model. The relative energies vary by several hundreds of kJ/mol between the transition structures, and tests showed that a large part...... of this variation is due to changes in the enzyme structure at distances more than 5 Å from the active site. There are significant differences between the results obtained by pure quantum methods and those from mixed quantum and molecular mechanics methods....
Zampeli, Adamantia; Pailas, Theodoros; Terzis, Petros A.; Christodoulakis, T.
2016-05-01
In this paper, the classical and quantum solutions of some axisymmetric cosmologies coupled to a massless scalar field are studied in the context of minisuperspace approximation. In these models, the singular nature of the Lagrangians entails a search for possible conditional symmetries. These have been proven to be the simultaneous conformal symmetries of the supermetric and the superpotential. The quantization is performed by adopting the Dirac proposal for constrained systems, i.e. promoting the first-class constraints to operators annihilating the wave function. To further enrich the approach, we follow [1] and impose the operators related to the classical conditional symmetries on the wave function. These additional equations select particular solutions of the Wheeler-DeWitt equation. In order to gain some physical insight from the quantization of these cosmological systems, we perform a semiclassical analysis following the Bohmian approach to quantum theory. The generic result is that, in all but one model, one can find appropriate ranges of the parameters, so that the emerging semiclassical geometries are non-singular. An attempt for physical interpretation involves the study of the effective energy-momentum tensor which corresponds to an imperfect fluid.
Fiolhais, Miguel C N; Providencia, C; Nordmark, Arne B
2010-01-01
We prove a theorem on the magnetic energy minimum in a system of perfect, or ideal, conductors. It is analogous to Thomson's theorem on the equilibrium electric field and charge distribution in a system of conductors. We first prove Thomson's theorem using a variational principle. Our new theorem is then derived by similar methods. We find that magnetic energy is minimized when the current distribution is a surface current density with zero interior magnetic field; perfect conductors are perfectly diamagnetic. The results agree with currents in superconductors being confined near the surface. The theorem implies a generalized force that expels current and magnetic field from the interior of a conductor that loses its resistivity. Examples of solutions that obey the theorem are presented.
Tuning the Mass of Chameleon Fields in Casimir Force Experiments
Brax, Ph; Davis, A C; Shaw, D J; Iannuzzi, D
2010-01-01
We have calculated the chameleon pressure between two parallel plates in the presence of an intervening medium that affects the mass of the chameleon field. As intuitively expected, the gas in the gap weakens the chameleon interaction mechanism with a screening effect that increases with the plate separation and with the density of the intervening medium. This phenomenon might open up new directions in the search of chameleon particles with future long range Casimir force experiments.
Systematic Parameterization of Lignin for the CHARMM Force Field
Energy Technology Data Exchange (ETDEWEB)
Vermaas, Joshua; Petridis, Loukas; Beckham, Gregg; Crowley, Michael
2017-07-06
Plant cell walls have three primary components, cellulose, hemicellulose, and lignin, the latter of which is a recalcitrant, aromatic heteropolymer that provides structure to plants, water and nutrient transport through plant tissues, and a highly effective defense against pathogens. Overcoming the recalcitrance of lignin is key to effective biomass deconstruction, which would in turn enable the use of biomass as a feedstock for industrial processes. Our understanding of lignin structure in the plant cell wall is hampered by the limitations of the available lignin forcefields, which currently only account for a single linkage between lignins and lack explicit parameterization for emerging lignin structures both from natural variants and engineered lignin structures. Since polymerization of lignin occurs via radical intermediates, multiple C-O and C-C linkages have been isolated , and the current force field only represents a small subset of lignin the diverse lignin structures found in plants. In order to take into account the wide range of lignin polymerization chemistries, monomers and dimer combinations of C-, H-, G-, and S-lignins as well as with hydroxycinnamic acid linkages were subjected to extensive quantum mechanical calculations to establish target data from which to build a complete molecular mechanics force field tuned specifically for diverse lignins. This was carried out in a GPU-accelerated global optimization process, whereby all molecules were parameterized simultaneously using the same internal parameter set. By parameterizing lignin specifically, we are able to more accurately represent the interactions and conformations of lignin monomers and dimers relative to a general force field. This new force field will enables computational researchers to study the effects of different linkages on the structure of lignin, as well as construct more accurate plant cell wall models based on observed statistical distributions of lignin that differ between
Gauge bridges in classical field theory; Eichbruecken in der klassischen Feldtheorie
Energy Technology Data Exchange (ETDEWEB)
Jakobs, S.
2009-03-15
In this thesis Poisson structures of two classical gauge field theories (Maxwell-Klein-Gordon- and Maxwell-Dirac-system) are constructed using the parametrix construction of Green's functions. Parametrices for the Maxwell-Klein-Gordon- and Maxwell-Dirac-system are constructed in Minkowski space and this construction is later generalized to curved space times for the Maxwell-Klein-Gordon-system. With these Green's functions Poisson brackets will be defined as Peierls brackets. Finally non-local, gauge invariant observables, the so-called 'gauge bridges'are constructed. Gauge bridges are the matrix elements of holonomy operators. It is shown, that these emerge from Poisson brackets of local, gauge invariant observables. (orig.)
Mahajan, Gaurang
2007-01-01
The quantum theory of a harmonic oscillator with a time dependent frequency arises in several important physical problems, especially in the study of quantum field theory in an external background. While the mathematics of this system is straightforward, several conceptual issues arise in such a study. We present a general formalism to address some of the conceptual issues like the emergence of classicality, definition of particle content, back reaction etc. In particular, we parametrize the wave function in terms of a complex number (which we call excitation parameter) and express all physically relevant quantities in terms it. Many of the notions -- like those of particle number density, effective Lagrangian etc., which are usually defined using asymptotic in-out states -- are generalized as time-dependent concepts and we show that these generalized definitions lead to useful and reasonable results. Having developed the general formalism we apply it to several examples. Exact analytic expressions are found ...
Directory of Open Access Journals (Sweden)
D. Savastru
2013-01-01
Full Text Available Our knowledge about surroundings can be achieved by observations and measurements but both are influenced by errors (noise. Therefore one of the first tasks is to try to eliminate the noise by constructing instruments with high accuracy. But any real observed and measured system is characterized by natural limits due to the deterministic nature of the measured information. The present work is dedicated to the identification of these limits. We have analyzed some algorithms for selection and estimation based on statistical hypothesis and we have developed a theoretical method for their validation. A classic (non-quantic algorithm for observations and measurements based on statistical strategies of optical field is presented in detail. A generalized statistical strategy for observations and measurements on the nuclear particles, is based on these results, taking into account the particular type of statistics resulting from the measuring process also.
Moazami, Hamid Reza; Hosseiny Davarani, Saied Saeed; Mohammadi, Jamil; Nojavan, Saeed; Abrari, Masoud
2015-09-03
The distribution of electric field vectors was first calculated for electromembrane extraction (EME) systems in classical and cylindrical electrode geometries. The results showed that supported liquid membrane (SLM) has a general field amplifying effect due to its lower dielectric constant in comparison with aqueous donor/acceptor solutions. The calculated norms of the electric field vector showed that a DC voltage of 50 V can create huge electric field strengths up to 64 kV m(-1) and 111 kV m(-1) in classical and cylindrical geometries respectively. In both cases, the electric field strength reached its peak value on the inner wall of the SLM. In the case of classical geometry, the field strength was a function of the polar position of the SLM whereas the field strength in cylindrical geometry was angularly uniform. In order to investigate the effect of the electrode geometry on the performance of real EME systems, the analysis was carried out in three different geometries including classical, helical and cylindrical arrangements using naproxen and sodium diclofenac as the model analytes. Despite higher field strength and extended cross sectional area, the helical and cylindrical geometries gave lower recoveries with respect to the classical EME. The observed decline of the signal was proved to be against the relations governing migration and diffusion processes, which means that a third driving force is involved in EME. The third driving force is the interaction between the radially inhomogeneous electric field and the analyte in its neutral form.
Secondary Structure of Rat and Human Amylin across Force Fields.
Directory of Open Access Journals (Sweden)
Kyle Quynn Hoffmann
Full Text Available The aggregation of human amylin has been strongly implicated in the progression of Type II diabetes. This 37-residue peptide forms a variety of secondary structures, including random coils, α-helices, and β-hairpins. The balance between these structures depends on the chemical environment, making amylin an ideal candidate to examine inherent biases in force fields. Rat amylin differs from human amylin by only 6 residues; however, it does not form fibrils. Therefore it provides a useful complement to human amylin in studies of the key events along the aggregation pathway. In this work, the free energy of rat and human amylin was determined as a function of α-helix and β-hairpin content for the Gromos96 53a6, OPLS-AA/L, CHARMM22/CMAP, CHARMM22*, Amberff99sb*-ILDN, and Amberff03w force fields using advanced sampling techniques, specifically bias exchange metadynamics. This work represents a first systematic attempt to evaluate the conformations and the corresponding free energy of a large, clinically relevant disordered peptide in solution across force fields. The NMR chemical shifts of rIAPP were calculated for each of the force fields using their respective free energy maps, allowing us to quantitatively assess their predictions. We show that the predicted distribution of secondary structures is sensitive to the choice of force-field: Gromos53a6 is biased towards β-hairpins, while CHARMM22/CMAP predicts structures that are overly α-helical. OPLS-AA/L favors disordered structures. Amberff99sb*-ILDN, AmberFF03w and CHARMM22* provide the balance between secondary structures that is most consistent with available experimental data. In contrast to previous reports, our findings suggest that the equilibrium conformations of human and rat amylin are remarkably similar, but that subtle differences arise in transient alpha-helical and beta-strand containing structures that the human peptide can more readily adopt. We hypothesize that these transient
Directory of Open Access Journals (Sweden)
Francisco Torrens
2009-03-01
Full Text Available The Silberstein model of the molecular polarizability of diatomic molecules, generalized by Applequist et al. for polyatomic molecules, is analyzed. The atoms are regarded as isotropically polarizable points located at their nuclei, interacting via the fields of their induced dipoles. The use of additive values for atom polarizabilities gives poor results, in some cases leading to artificial predictions of absorption bands. The molecular polarizability of methane and its derivative are computed. The agreement with experimental mean molecular polarizabilities is within 1–5%. A hypothesis is indispensable for a suitable representation of polarizability derivative.
On the Classical String Solutions and String/Field Theory Duality
Aleksandrova, D.; Bozhilov, P.
2003-01-01
We classify almost all classical string configurations, considered in the framework of the semi-classical limit of the string/gauge theory duality. Then, we describe a procedure for obtaining the conserved quantities and the exact classical string solutions in general string theory backgrounds, when the string embedding coordinates depend non-linearly on the worldsheet time parameter.
On the Classical String Solutions and String/Field Theory Duality
Aleksandrova, D.; Bozhilov, P.
2003-01-01
We classify almost all classical string configurations, considered in the framework of the semi-classical limit of the string/gauge theory duality. Then, we describe a procedure for obtaining the conserved quantities and the exact classical string solutions in general string theory backgrounds, when the string embedding coordinates depend non-linearly on the worldsheet time parameter.
Accurate Interatomic Force Fields via Machine Learning with Covariant Kernels
Glielmo, Aldo; De Vita, Alessandro
2016-01-01
We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian Process (GP) Regression. This is based on matrix-valued kernel functions, to which we impose that the predicted force rotates with the target configuration and is independent of any rotations applied to the configuration database entries. We show that such "covariant" GP kernels can be obtained by integration over the elements of the rotation group SO(d) for the relevant dimensionality d. Remarkably, in specific cases the integration can be carried out analytically and yields a conservative force field that can be recast into a pair interaction form. Finally, we show that restricting the integration to a summation over the elements of a finite point group relevant to the target system is sufficient to recover an accurate GP. The accuracy of our kernels in predicting quantum-mechanical forces in real materials is investigated by tests on pure and defective Ni and Fe crystalline...
Accurate interatomic force fields via machine learning with covariant kernels
Glielmo, Aldo; Sollich, Peter; De Vita, Alessandro
2017-06-01
We present a novel scheme to accurately predict atomic forces as vector quantities, rather than sets of scalar components, by Gaussian process (GP) regression. This is based on matrix-valued kernel functions, on which we impose the requirements that the predicted force rotates with the target configuration and is independent of any rotations applied to the configuration database entries. We show that such covariant GP kernels can be obtained by integration over the elements of the rotation group SO (d ) for the relevant dimensionality d . Remarkably, in specific cases the integration can be carried out analytically and yields a conservative force field that can be recast into a pair interaction form. Finally, we show that restricting the integration to a summation over the elements of a finite point group relevant to the target system is sufficient to recover an accurate GP. The accuracy of our kernels in predicting quantum-mechanical forces in real materials is investigated by tests on pure and defective Ni, Fe, and Si crystalline systems.
Active contour model based on force field analysis
Institute of Scientific and Technical Information of China (English)
HOU Zhi-qiang; HAN Chong-zhao
2006-01-01
The traditional snake initial contour should be close to the true boundary of an object of interest in an image;otherwise,an incorrect result will be obtained.Next,active contours have difficulties progressing into boundary concavities.Moreover,the traditional snake as well as almost all of its improved methods can be easily obtained from the local minimum because snake models are nonconvex.An active contour model based on force field analysis (FFA),namely,FFA snake model,is presented in this paper.Based on analyzing force distribution rules of the distance potential force field,a standard is introduced here to distinguish the false one from contour points.The result is not considered as the final solution when the snake energy is minimal.Furthermore,estimation and calculation should be made according to the established standard;only then can the result be considered final.Thus,the snake is prevented from running into the local minimum.The simulation results show that the FFA snake model has a large capture range and can move a snake into the boundary concavities,and that it is able to obtain the object of interest's contour precisely.Compared with the gradient vector flow snake,this new model has a low computational cost.
Malpetti, Daniele; Roscilde, Tommaso
2017-02-01
The mean-field approximation is at the heart of our understanding of complex systems, despite its fundamental limitation of completely neglecting correlations between the elementary constituents. In a recent work [Phys. Rev. Lett. 117, 130401 (2016), 10.1103/PhysRevLett.117.130401], we have shown that in quantum many-body systems at finite temperature, two-point correlations can be formally separated into a thermal part and a quantum part and that quantum correlations are generically found to decay exponentially at finite temperature, with a characteristic, temperature-dependent quantum coherence length. The existence of these two different forms of correlation in quantum many-body systems suggests the possibility of formulating an approximation, which affects quantum correlations only, without preventing the correct description of classical fluctuations at all length scales. Focusing on lattice boson and quantum Ising models, we make use of the path-integral formulation of quantum statistical mechanics to introduce such an approximation, which we dub quantum mean-field (QMF) approach, and which can be readily generalized to a cluster form (cluster QMF or cQMF). The cQMF approximation reduces to cluster mean-field theory at T =0 , while at any finite temperature it produces a family of systematically improved, semi-classical approximations to the quantum statistical mechanics of the lattice theory at hand. Contrary to standard MF approximations, the correct nature of thermal critical phenomena is captured by any cluster size. In the two exemplary cases of the two-dimensional quantum Ising model and of two-dimensional quantum rotors, we study systematically the convergence of the cQMF approximation towards the exact result, and show that the convergence is typically linear or sublinear in the boundary-to-bulk ratio of the clusters as T →0 , while it becomes faster than linear as T grows. These results pave the way towards the development of semiclassical numerical
Gomes, Diogo A.
2016-01-06
We present recent developments in the theory of first-order mean-field games (MFGs). A standard assumption in MFGs is that the cost function of the agents is monotone in the density of the distribution. This assumption leads to a comprehensive existence theory and to the uniqueness of smooth solutions. Here, our goals are to understand the role of local monotonicity in the small perturbation regime and the properties of solutions for problems without monotonicity. Under a local monotonicity assumption, we show that small perturbations of MFGs have unique smooth solutions. In addition, we explore the connection between first-order MFGs and classical mechanics and KAM theory. Next, for non-monotone problems, we construct non-unique explicit solutions for a broad class of first-order mean-field games. We provide an alternative formulation of MFGs in terms of a new current variable. These examples illustrate two new phenomena: the non-uniqueness of solutions and the breakdown of regularity.
Nonlinear gravitational self-force: Field outside a small body
Pound, Adam
2012-10-01
A small extended body moving through an external spacetime gαβ creates a metric perturbation hαβ, which forces the body away from geodesic motion in gαβ. The foundations of this effect, called the gravitational self-force, are now well established, but concrete results have mostly been limited to linear order. Accurately modeling the dynamics of compact binaries requires proceeding to nonlinear orders. To that end, I show how to obtain the metric perturbation outside the body at all orders in a class of generalized wave gauges. In a small buffer region surrounding the body, the form of the perturbation can be found analytically as an expansion for small distances r from a representative worldline. Given only a specification of the body’s multipole moments, the field obtained in the buffer region suffices to find the metric everywhere outside the body via a numerical puncture scheme. Following this procedure at first and second order, I calculate the field in the buffer region around an arbitrarily structured compact body at sufficiently high order in r to numerically implement a second-order puncture scheme, including effects of the body’s spin. I also define nth-order (local) generalizations of the Detweiler-Whiting singular and regular fields and show that in a certain sense, the body can be viewed as a skeleton of multipole moments.
Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
Boese, A D; Martin, Jan M.L.
2003-01-01
Anharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.
The Quantum Space Phase Transitions for Particles and Force Fields
Directory of Open Access Journals (Sweden)
Chung D.-Y.
2006-07-01
Full Text Available We introduce a phenomenological formalism in which the space structure is treated in terms of attachment space and detachment space. Attachment space attaches to an object, while detachment space detaches from the object. The combination of these spaces results in three quantum space phases: binary partition space, miscible space and binary lattice space. Binary lattice space consists of repetitive units of alternative attachment space and detachment space. In miscible space, attachment space is miscible to detachment space, and there is no separation between attachment space and detachment spaces. In binary partition space, detachment space and attachment space are in two separat continuous regions. The transition from wavefunction to the collapse of wavefuction under interference becomes the quantum space phase transition from binary lattice space to miscible space. At extremely conditions, the gauge boson force field undergoes a quantum space phase transition to a "hedge boson force field", consisting of a "vacuum" core surrounded by a hedge boson shell, like a bubble with boundary.
Accounting for electronic polarization in nonpolarizable force fields
Leontyev, Igor
2015-01-01
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental s...
Hassan, Ali Saif M; Joag, Pramod S
2010-01-01
We investigate how thermal quantum discord $(QD)$ and classical correlations $(CC)$ of a two qubit one-dimensional XX Heisenberg chain in thermal equilibrium depend on temperature of the bath as well as on nonuniform external magnetic fields applied to two qubits and varied separately. We show that the behaviour of $QD$ differs in many unexpected ways from thermal entanglement $(EN)$. For the nonuniform case, $(B_1= - B_2)$ we find that $QD$ and $CC$ are equal for all values of $(B_1=-B_2)$ and for different temperatures. We show that, in this case, the thermal states of the system belong to a class of mixed states and satisfy certain conditions under which $QD$ and $CC$ are equal. The specification of this class and the corresponding conditions is completely general and apply to any quantum system in a state in this class and satisfying these conditions. We further find the relative contributions of $QD$ and $CC$ can be controlled easily by changing the relative magnitudes of $B_1$ and $B_2$.
Classical Oe Stars in the Field of the Small Magellanic Cloud
Golden-Marx, Jesse B; Lamb, J B; Graus, Andrew S; White, Aaron S
2016-01-01
We present $29\\pm1$ classical Oe stars from RIOTS4, a spatially complete, spectroscopic survey of Small Magellanic Cloud (SMC) field OB stars. The two earliest are O6e stars, and four are earlier than any Milky Way (MW) Oe stars. We also find ten Ope stars, showing He~\\textsc{i} infill and/or emission; five appear to be at least as hot as $\\sim$O7.5e stars. The hottest, star 77616, shows He~\\textsc{ii} disk emission, suggesting that even the hottest O stars can form decretion disks, and offers observational support for theoretical predictions that the hottest, fastest rotators can generate He$^+$-ionizing atmospheres. Our data also demonstrate that Ope stars correspond to Oe stars earlier than O7.5e with strong disk emission. We find that in the SMC, Oe stars extend to earlier spectral types than in the MW, and our SMC Oe/O frequency, $0.26\\pm0.04$, is much greater than the MW value, $0.03\\pm0.01$. These results are consistent with angular momentum transport by stronger winds suppressing decretion disk format...
Classical trajectories in polar-asymmetric laser fields: Synchronous THz and XUV emission
Gragossian, Aram; Seletskiy, Denis V.; Sheik-Bahae, Mansoor
2016-10-01
The interaction of intense near- and mid-infrared laser pulses with rare gases has produced bursts of radiation with spectral content extending into the extreme ultraviolet and soft x-ray region of electromagnetic spectrum. On the other end of the spectrum, laser-driven gas plasmas has been shown to produce coherent sub-harmonic optical waveforms, covering from terahertz (THz) to mid- and near-infrared frequency spectral band. Both processes can be enhanced via a combination of a driving field and its second harmonic. Despite this striking similarity, only limited experimental and theoretical attempts have been made to address these two regimes simultaneously. Here we present systematic experiments and a unifying picture of these processes, based on our extension of the semi-classical three-step model. Further understanding of the generation and coherent control of time-synchronized transients with photon energies from meV to 1 keV can lead to numerous technological advances and to an intriguing possibilities of ultra-broadband investigations into complex condensed matter systems.
Pig chromosome aberrations after vaccination against classical swine fever in field trials.
Genghini, Rosa; Tiranti, Iván; Wittouck, Patricia
2002-07-26
Chromosomal aberrations were observed after vaccination against classical swine fever (CSF) in a previous study done on experimental pigs. To determine if the same effect occurs in farm animals, field trials were done with immunized pigs. The cytogenetic analysis was made from lymphocyte cultures of pigs sampled in three farms of Río Cuarto region on six different periods: one, pre-vaccination (control) and in five post-vaccination (days 3, 7, 10, 15 and 22). Vaccine inoculation induced significant increase of cell frequency with chromosomal aberrations from days 3 to 10, when maximal frequencies of 6.78, 10.36 and 7.21% were observed in farms A, B and C, respectively. Afterwards, a decrease was recorded, reaching values not significantly different from controls. Mean frequencies of cells with chromosomal aberrations were 2.8+/-0.3, 5.9+/-0.4, 3.1+/-0.3%, for A, B and C farms, respectively. Cytogenetic effect was clastogenic, being chromosome breaks the first type of alteration to increase from the day 3 post-vaccination onwards, followed by chromatid exchanges and cells with multiple abnormalities. Chromosome pulverization was the last type to show increment, reaching a top value on day 10, after that it started to diminish gradually. There was no difference in the frequency of polyploid cells among sampling dates meaning that this type of alteration would not be induced by vaccination. Results of this field study confirm the mutagenic capacity of live virus vaccines against CSF and indicate that the evolution of chromosome alterations on the five evaluated post-vaccination periods was similar at different environments.
Non Linear Force Free Field Modeling for a Pseudostreamer
Karna, Nishu; Savcheva, Antonia; Gibson, Sarah; Tassev, Svetlin V.
2017-08-01
In this study we present a magnetic configuration of a pseudostreamer observed on April 18, 2015 on southern west limb embedding a filament cavity. We constructed Non Linear Force Free Field (NLFFF) model using the flux rope insertion method. The NLFFF model produces the three-dimensional coronal magnetic field constrained by observed coronal structures and photospheric magnetogram. SDO/HMI magnetogram was used as an input for the model. The high spatial and temporal resolution of the SDO/AIA allows us to select best-fit models that match the observations. The MLSO/CoMP observations provide full-Sun observations of the magnetic field in the corona. The primary observables of CoMP are the four Stokes parameters (I, Q, U, V). In addition, we perform a topology analysis of the models in order to determine the location of quasi-separatrix layers (QSLs). QSLs are used as a proxy to determine where the strong electric current sheets can develop in the corona and also provide important information about the connectivity in complicated magnetic field configuration. We present the major properties of the 3D QSL and FLEDGE maps and the evolution of 3D coronal structures during the magnetofrictional process. We produce FORWARD-modeled observables from our NLFFF models and compare to a toy MHD FORWARD model and the observations.
Multipolar Force Fields and Their Effects on Solvent Dynamics around Simple Solutes
DEFF Research Database (Denmark)
Jakobsen, Sofie; Bereau, Tristan; Meuwly, Markus
2015-01-01
The performance of multipole (MTP) and point charge (PC) force fields in classical molecular dynamics (MD) simulations of condensed-phase systems for both equilibrium and dynamical quantities is compared. MTP electrostatics provides an improved description of the anisotropic electrostatic potential......, which is especially important to describe key, challenging interactions, such as lone pairs, π-interactions, and hydrogen bonds. These chemical environments are probed by focusing on the hydration properties of two molecules: N-methylacetamide and phenyl bromide. Both, equilibrium and dynamical......, quantities are affected by the quality of the electrostatic model. The alteration of the first solvation shell in MTP simulations is validated by comparing with lifetimes and correlation times of solute–solvent interactions from experiment. The improved dynamical behavior found in the MTP simulations...
Construction of classical and quantum integrable field models unravelling hidden possibilities
Indian Academy of Sciences (India)
Anjan Kundu
2015-11-01
Reviewing briefly the concept of classical and quantum integrable systems, we propose an alternative Lax operator approach, leading to quasi-higher-dimensional integrable model, unravelling some hidden dimensions in integrable systems. As an example, we construct a novel integrable quasi-two-dimensional NLS equation at the classical and the quantum levels with intriguing application in rogue wave modelling.
Mansuripur, Masud
2012-01-01
Starting with the most general form of Maxwell's macroscopic equations in which the free charge and free current densities, rho_free and J_free, as well as the densities of polarization and magnetization, P and M, are arbitrary functions of space and time, we compare and contrast two versions of the Poynting vector, namely, S=ExB/mu_0 and S=ExH. Here E is the electric field, H the magnetic field, B the magnetic induction, and mu_0 the permeability of free space. We argue that the identification of one or the other of these Poynting vectors with the rate of flow of electromagnetic energy is intimately tied to the nature of magnetic dipoles and the way in which these dipoles exchange energy with the electromagnetic field. In addition, the manifest nature of both electric and magnetic dipoles in their interactions with the electromagnetic field has consequences for the Lorentz law of force. If the conventional identification of magnetic dipoles with Amperian current loops is extended beyond Maxwell's macroscopic...
A new united atom force field for adsorption of alkenes in zeolites
Liu, B.; Smit, B.; Rey, F.; Valencia, S.; Calero, S.
2008-01-01
A new united atom force field was developed that accurately describes the adsorption properties of linear alkenes in zeolites. The force field was specifically designed for use in the inhomogeneous system and therefore a truncated and shifted potential was used. With the determined force field, we p
Validating empirical force fields for molecular-level simulation of cellulose dissolution
The calculations presented here, which include dynamics simulations using analytical force fields and first principles studies, indicate that the COMPASS force field is preferred over the Dreiding and Universal force fields for studying dissolution of large cellulose structures. The validity of thes...
Khrennikov, Andrei
2014-11-01
This paper is a contribution to the project "emergent quantum mechanics" unifying a variety of attempts to treat quantum mechanics (QMs) as emergent from other theories pretending on finer descriptions of quantum phenomena. More concretely it is about an attempt to model detection probabilities predicted by QM for single photon states by using classical random fields interacting with detectors of the threshold type. Continuous field model, prequantum classical statistical field theory (PCSFT), was developed in recent years and its predictions about probabilities and correlations match well with QM. The main problem is to develop the corresponding measurement theory which would describe the transition from continuous fields to discrete events, "clicks of detectors". Some success was achieved and the click-probabilities for quantum observables can be derived from PCSFT by modeling interaction of fields with the threshold type detectors. However, already for the coefficient of second-order coherence g2(0) calculations are too complicated and only an estimation of g2(0) was obtained. In this paper, we present results of numerical simulation based on PCSFT and modeling of interaction with threshold type detectors. The "prequantum random field" interacting with a detector is modeled as the Brownian motion in the space of classical fields (Wiener process in complex Hilbert space). Simulation for g2(0) shows that this coefficient approaches zero with increase of the number of detections.
Institute of Scientific and Technical Information of China (English)
SHAO Xiao-Qiang; ZHANG Shou
2008-01-01
We propose a scheme for one-step generation of cluster states with atoms sent through a thermal cavity with strong classical driving field, based on the resonant atom-cavity interaction so that the operating time is sharply short, which is important in the view of decoherence.
Energy Technology Data Exchange (ETDEWEB)
Moazami, Hamid Reza [School of Physics and Accelerators, NSTRI, P. O. Box, 11365-8486, Tehran (Iran, Islamic Republic of); Hosseiny Davarani, Saied Saeed, E-mail: ss-hosseiny@sbu.ac.ir [Faculty of Chemistry, Shahid Beheshti University, G. C., 1983963113, Evin, Tehran (Iran, Islamic Republic of); Mohammadi, Jamil; Nojavan, Saeed [Faculty of Chemistry, Shahid Beheshti University, G. C., 1983963113, Evin, Tehran (Iran, Islamic Republic of); Abrari, Masoud [Laser and Plasma Research Institute, Shahid Beheshti University, G. C., 1983963113, Evin, Tehran (Iran, Islamic Republic of)
2015-09-03
The distribution of electric field vectors was first calculated for electromembrane extraction (EME) systems in classical and cylindrical electrode geometries. The results showed that supported liquid membrane (SLM) has a general field amplifying effect due to its lower dielectric constant in comparison with aqueous donor/acceptor solutions. The calculated norms of the electric field vector showed that a DC voltage of 50 V can create huge electric field strengths up to 64 kV m{sup −1} and 111 kV m{sup −1} in classical and cylindrical geometries respectively. In both cases, the electric field strength reached its peak value on the inner wall of the SLM. In the case of classical geometry, the field strength was a function of the polar position of the SLM whereas the field strength in cylindrical geometry was angularly uniform. In order to investigate the effect of the electrode geometry on the performance of real EME systems, the analysis was carried out in three different geometries including classical, helical and cylindrical arrangements using naproxen and sodium diclofenac as the model analytes. Despite higher field strength and extended cross sectional area, the helical and cylindrical geometries gave lower recoveries with respect to the classical EME. The observed decline of the signal was proved to be against the relations governing migration and diffusion processes, which means that a third driving force is involved in EME. The third driving force is the interaction between the radially inhomogeneous electric field and the analyte in its neutral form. - Highlights: • Electric field vectors have been calculated in EME systems. • A new driving force has been proposed in EME systems. • EME can be theoretically applied to nonionic polarizable analytes.
Point Defects in Carbon Nanotubes: ab initio and Force-Fields Based Simulations
Kroes, Jaap; Pietrucci, Fabio; Curioni, Alessandro; Andreoni, Wanda
2014-03-01
We present an extended investigation of point defects in carbon nanotubes (CNTs) and their effects on mechanical and electronic properties. This study is based on large-scale calculations using DFT with exchange and correlation functionals of the GGA - including empirical corrections for van-der-Waals interactions - and of the hybrid type. Additional simulations using classical interatomic potentials allow us to obtain a critical comparison between the outcome of DFT and force-fields. The CNT models adopted have a range of sizes and chiralities. In particular, (i) our simulations of oxygen chemisorption revealed a tendency to clustering and the existence of kinetic traps (epoxides), which explain STS data; (ii) the extension to oxygen isovalent species on CNTs and other graphitic surfaces has suggested a simple predictive model for the chemisorption pattern. Moreover, (iii) our analysis shows an intrinsic difficulty of available force fields to account for the energetics of vacancies and adsorption site preferences. Additional results aiming at characterizing the interaction of nitrogen oxides (NOx) with the CNT surface will also be presented. Work supported by SNSF Nano-Tera.ch and CSCS.
Magnetic Energy of Force-Free Fields with Detached Field Lines
Institute of Scientific and Technical Information of China (English)
Guo-Qiang Li; You-Qiu Hu
2003-01-01
Using an axisymmetrical ideal MHD model in spherical coordinates, we present a numerical study of magnetic configurations characterized by a levitating flux rope embedded in a bipolar background field whose normal field at the solar surface is the same or very close to that of a central dipole. The characteristic plasmaβ (the ratio between gas pressure and magnetic pressure) is taken to be so small (β = 10-4) that the magnetic field is close to being force-free. The system as a whole is then let evolve quasi-statically with a slow increase of either the annular magnetic flux or the axial magnetic flux of the rope, and the total magnetic energy of the system grows accordingly. It is found that there exists an energy threshold: the flux rope sticks to the solar surface in equilibrium if the magnetic energy of the system is below the threshold, whereas it loses equilibrium if the threshold is exceeded. The energy threshold is found to be larger than that of the corresponding fully-open magnetic field by a factor of nearly 1.08 irrespective as to whether the background field is completely closed or partly open, or whether the magnetic energy is enhanced by an increase of annular or axial flux of the rope.This gives an example showing that a force-free magnetic field may have an energylarger than the corresponding open field energy if part of the field lines is allowed to be detached from the solar surface. The implication of such a conclusion in coronal mass ejections is briefly discussed and some comments are made on the maximum energy of force-free magnetic fields.
Are current atomistic force fields accurate enough to study proteins in crowded environments?
Directory of Open Access Journals (Sweden)
Drazen Petrov
2014-05-01
Full Text Available The high concentration of macromolecules in the crowded cellular interior influences different thermodynamic and kinetic properties of proteins, including their structural stabilities, intermolecular binding affinities and enzymatic rates. Moreover, various structural biology methods, such as NMR or different spectroscopies, typically involve samples with relatively high protein concentration. Due to large sampling requirements, however, the accuracy of classical molecular dynamics (MD simulations in capturing protein behavior at high concentration still remains largely untested. Here, we use explicit-solvent MD simulations and a total of 6.4 µs of simulated time to study wild-type (folded and oxidatively damaged (unfolded forms of villin headpiece at 6 mM and 9.2 mM protein concentration. We first perform an exhaustive set of simulations with multiple protein molecules in the simulation box using GROMOS 45a3 and 54a7 force fields together with different types of electrostatics treatment and solution ionic strengths. Surprisingly, the two villin headpiece variants exhibit similar aggregation behavior, despite the fact that their estimated aggregation propensities markedly differ. Importantly, regardless of the simulation protocol applied, wild-type villin headpiece consistently aggregates even under conditions at which it is experimentally known to be soluble. We demonstrate that aggregation is accompanied by a large decrease in the total potential energy, with not only hydrophobic, but also polar residues and backbone contributing substantially. The same effect is directly observed for two other major atomistic force fields (AMBER99SB-ILDN and CHARMM22-CMAP as well as indirectly shown for additional two (AMBER94, OPLS-AAL, and is possibly due to a general overestimation of the potential energy of protein-protein interactions at the expense of water-water and water-protein interactions. Overall, our results suggest that current MD force fields
Torrielli, Alessandro
2016-08-01
We review some essential aspects of classically integrable systems. The detailed outline of the sections consists of: 1. Introduction and motivation, with historical remarks; 2. Liouville theorem and action-angle variables, with examples (harmonic oscillator, Kepler problem); 3. Algebraic tools: Lax pairs, monodromy and transfer matrices, classical r-matrices and exchange relations, non-ultralocal Poisson brackets, with examples (non-linear Schrödinger model, principal chiral field); 4. Features of classical r-matrices: Belavin-Drinfeld theorems, analyticity properties, and lift of the classical structures to quantum groups; 5. Classical inverse scattering method to solve integrable differential equations: soliton solutions, spectral properties and the Gel’fand-Levitan-Marchenko equation, with examples (KdV equation, Sine-Gordon model). Prepared for the Durham Young Researchers Integrability School, organised by the GATIS network. This is part of a collection of lecture notes.
Institute of Scientific and Technical Information of China (English)
WU Ning; ZHANG Da-Hua
2007-01-01
A systematic method is developed to study the classical motion of a mass point in gravitational gauge field.First,by using Mathematica,a spherical symmetric solution of the field equation of gravitational gauge field is obtained,which is just the traditional Schwarzschild solution.Combining the principle of gauge covariance and Newton's second law of motion,the equation of motion of a mass point in gravitational field is deduced.Based on the spherical symmetric solution of the field equation and the equation of motion of a mass point in gravitational field,we can discuss classical tests of gauge theory of gravity,including the deflection of light by the sun,the precession of the perihelia of the orbits of the inner planets and the time delay of radar echoes passing the sun.It is found that the theoretical predictions of these classical tests given by gauge theory of gravity are completely the same as those given by general relativity.
New arrangements in force in the field of transport
Tom Wegelius
2006-01-01
Please take note of the following information concerning new arrangements in force in the field of transport: China: Regulations applying to wooden packaging materials as of 1st January 2006 As scheduled, China introduced standard ISPM No. 15 on 1st January 2006. This was officially confirmed in a letter from the Federal Minister for Consumer Protection, Food and Agriculture. Henceforth, China will apply the same conditions to the importation of wooden packaging materials as various other countries, including the United States, Mexico and Brazil. This means that items shipped to China in wooden packaging will no longer need to be accompanied by a certificate relating to the protection of plant species or other phytosanitary documents (such as heat treatment certificates). However, a guarantee that the wooden packaging complies with standard ISPM No. 15 will be required. Phase II of US regulations concerning wooden packaging material Phase II of regulations concerning the importation of wooden packaging ma...
A Multiposture Locomotor Training Device with Force-Field Control
Directory of Open Access Journals (Sweden)
Jianfeng Sui
2014-11-01
Full Text Available This paper introduces a multiposture locomotor training device (MPLTD with a closed-loop control scheme based on joint angle feedback, which is able to overcome various difficulties resulting from mechanical vibration and the weight of trainer to achieve higher accuracy trajectory. By introducing the force-field control scheme used in the closed-loop control, the device can obtain the active-constrained mode including the passive one. The MPLTD is mainly composed of three systems: posture adjusting and weight support system, lower limb exoskeleton system, and control system, of which the lower limb exoskeleton system mainly includes the indifferent equilibrium mechanism with two degrees of freedom (DOF and the driving torque is calculated by the Lagrangian function. In addition, a series of experiments, the weight support and the trajectory accuracy experiment, demonstrate a good performance of mechanical structure and the closed-loop control.
Accounting for electronic polarization in non-polarizable force fields
Leontyev, Igor; Stuchebrukhov, Alexei
The issues of electronic polarizability in molecular dynamics simulations are discussed. We argue that the charges of ionized groups in proteins, and charges of ions in conventional non-polarizable force fields such as CHARMM, AMBER, GROMOS, etc should be scaled by a factor about 0.7. Our model explains why a neglect of electronic solvation energy, which typically amounts to about a half of total solvation energy, in non-polarizable simulations with un-scaled charges can produce a correct result; however, the correct solvation energy of ions does not guarantee the correctness of ion-ion pair interactions in many non-polarizable simulations. The inclusion of electronic screening for charged moieties is shown to result in significant changes in protein dynamics and can give rise to new qualitative results compared with the traditional non-polarizable force field simulations. The model also explains the striking difference between the value of water dipole $\\mu$~3D reported in recent ab initio and experimental studies with the value $\\mu_{eff}$~2.3D typically used in the empirical potentials, such as TIP3P or SPC/E. It is shown that the effective dipole of water can be understood as a scaled value $\\mu_{eff}=\\mu/\\sqrt{\\epsilon_{el}}$, where $\\epsilon_{el}$=1.78 is the electronic (high-frequency) dielectric constant of water. This simple theoretical framework provides important insights into the nature of the effective parameters, which is crucial when the computational models of liquid water are used for simulations in different environments, such as proteins, or for interaction with solutes.
Enthalpy of formation and anharmonic force field of diacetylene.
Simmonett, Andrew C; Schaefer, Henry F; Allen, Wesley D
2009-01-28
The enthalpy of formation of diacetylene (C4H2) is pinpointed using state-of-the-art theoretical methods, accounting for high-order electron correlation, relativistic effects, non-Born-Oppenheimer corrections, and vibrational anharmonicity. Molecular energies are determined from coupled cluster theory with single and double excitations (CCSD), perturbative triples [CCSD(T)], full triples (CCSDT), and perturbative quadruples [CCSDT(Q)], in concert with correlation-consistent basis sets (cc-pVXZ, X=D, T, Q, 5, 6) that facilitate extrapolations to the complete basis set limit. The first full quartic force field of diacetylene is determined at the highly accurate all-electron CCSD(T) level with a cc-pCVQZ basis, which includes tight functions for core correlation. Application of second-order vibrational perturbation theory to our anharmonic force field yields fundamental frequencies with a mean absolute difference of only 3.9 cm(-1) relative to the experimental band origins, without the use of any empirical scale factors. By a focal point approach, we converge on an enthalpy change for the isogyric reaction 2 H-C[triple bond]C-H-->H-C[triple bond]C-C[triple bond]C-H+H2 of (+0.03, +0.81) kcal mol(-1) at (0, 298.15) K. With the precisely established fHdegrees of acetylene, we thus obtain DeltafHdegrees(C4H2)=(109.4,109.7)+/-0.3 kcal mol(-1) at (0, 298.15) K. Previous estimates of the diacetylene enthalpy of formation range from 102 to 120 kcal mol(-1).
Khrennikov, Andrei
2010-01-01
We propose a model of quantum-like (QL) processing of mental information. This model is based on quantum information theory. However, in contrast to models of ``quantum physical brain'' reducing mental activity (at least at the highest level) to quantum physical phenomena in the brain, our model matches well with the basic neuronal paradigm of the cognitive science. QL information processing is based (surprisingly) on classical electromagnetic signals induced by joint activity of neurons. This novel approach to quantum information is based on representation of quantum mechanics as a version of classical signal theory which was recently elaborated by the author. The brain uses the QL representation (QLR) for working with abstract concepts; concrete images are described by classical information theory. Two processes, classical and QL, are performed parallely. Moreover, information is actively transmitted from one representation to another. A QL concept given in our model by a density operator can generate a var...
Dziedzic, Jacek; Mao, Yuezhi; Shao, Yihan; Ponder, Jay; Head-Gordon, Teresa; Head-Gordon, Martin; Skylaris, Chris-Kriton
2016-09-01
We present a novel quantum mechanical/molecular mechanics (QM/MM) approach in which a quantum subsystem is coupled to a classical subsystem described by the AMOEBA polarizable force field. Our approach permits mutual polarization between the QM and MM subsystems, effected through multipolar electrostatics. Self-consistency is achieved for both the QM and MM subsystems through a total energy minimization scheme. We provide an expression for the Hamiltonian of the coupled QM/MM system, which we minimize using gradient methods. The QM subsystem is described by the onetep linear-scaling DFT approach, which makes use of strictly localized orbitals expressed in a set of periodic sinc basis functions equivalent to plane waves. The MM subsystem is described by the multipolar, polarizable force field AMOEBA, as implemented in tinker. Distributed multipole analysis is used to obtain, on the fly, a classical representation of the QM subsystem in terms of atom-centered multipoles. This auxiliary representation is used for all polarization interactions between QM and MM, allowing us to treat them on the same footing as in AMOEBA. We validate our method in tests of solute-solvent interaction energies, for neutral and charged molecules, demonstrating the simultaneous optimization of the quantum and classical degrees of freedom. Encouragingly, we find that the inclusion of explicit polarization in the MM part of QM/MM improves the agreement with fully QM calculations.
Network representation of electromagnetic fields and forces using generalized bond graphs
Nijen Twilhaar, G.D.
1985-01-01
We show that it is possible to describe electromagnetic (E-M) fields with a generalized network representation (generalized bond graphs). E-M fields inmoving matter, forces due to E-M fields (Lorentz force, ets.) and field transformations are included in the network description. The relations of the
Lorentz force electrical impedance tomography using magnetic field measurements.
Zengin, Reyhan; Gençer, Nevzat Güneri
2016-08-21
In this study, magnetic field measurement technique is investigated to image the electrical conductivity properties of biological tissues using Lorentz forces. This technique is based on electrical current induction using ultrasound together with an applied static magnetic field. The magnetic field intensity generated due to induced currents is measured using two coil configurations, namely, a rectangular loop coil and a novel xy coil pair. A time-varying voltage is picked-up and recorded while the acoustic wave propagates along its path. The forward problem of this imaging modality is defined as calculation of the pick-up voltages due to a given acoustic excitation and known body properties. Firstly, the feasibility of the proposed technique is investigated analytically. The basic field equations governing the behaviour of time-varying electromagnetic fields are presented. Secondly, the general formulation of the partial differential equations for the scalar and magnetic vector potentials are derived. To investigate the feasibility of this technique, numerical studies are conducted using a finite element method based software. To sense the pick-up voltages a novel coil configuration (xy coil pairs) is proposed. Two-dimensional numerical geometry with a 16-element linear phased array (LPA) ultrasonic transducer (1 MHz) and a conductive body (breast fat) with five tumorous tissues is modeled. The static magnetic field is assumed to be 4 Tesla. To understand the performance of the imaging system, the sensitivity matrix is analyzed. The sensitivity matrix is obtained for two different locations of LPA transducer with eleven steering angles from [Formula: see text] to [Formula: see text] at intervals of [Formula: see text]. The characteristics of the imaging system are shown with the singular value decomposition (SVD) of the sensitivity matrix. The images are reconstructed with the truncated SVD algorithm. The signal-to-noise ratio in measurements is assumed 80 d
Lorentz force electrical impedance tomography using magnetic field measurements
Zengin, Reyhan; Güneri Gençer, Nevzat
2016-08-01
In this study, magnetic field measurement technique is investigated to image the electrical conductivity properties of biological tissues using Lorentz forces. This technique is based on electrical current induction using ultrasound together with an applied static magnetic field. The magnetic field intensity generated due to induced currents is measured using two coil configurations, namely, a rectangular loop coil and a novel xy coil pair. A time-varying voltage is picked-up and recorded while the acoustic wave propagates along its path. The forward problem of this imaging modality is defined as calculation of the pick-up voltages due to a given acoustic excitation and known body properties. Firstly, the feasibility of the proposed technique is investigated analytically. The basic field equations governing the behaviour of time-varying electromagnetic fields are presented. Secondly, the general formulation of the partial differential equations for the scalar and magnetic vector potentials are derived. To investigate the feasibility of this technique, numerical studies are conducted using a finite element method based software. To sense the pick-up voltages a novel coil configuration (xy coil pairs) is proposed. Two-dimensional numerical geometry with a 16-element linear phased array (LPA) ultrasonic transducer (1 MHz) and a conductive body (breast fat) with five tumorous tissues is modeled. The static magnetic field is assumed to be 4 Tesla. To understand the performance of the imaging system, the sensitivity matrix is analyzed. The sensitivity matrix is obtained for two different locations of LPA transducer with eleven steering angles from -{{25}\\circ} to {{25}\\circ} at intervals of {{5}\\circ} . The characteristics of the imaging system are shown with the singular value decomposition (SVD) of the sensitivity matrix. The images are reconstructed with the truncated SVD algorithm. The signal-to-noise ratio in measurements is assumed 80 dB. Simulation studies
Directory of Open Access Journals (Sweden)
Pedro A. García-Bilbao
2012-10-01
Full Text Available In classical Greco-Roman world there were two forms of forced migration very important: ostracism and banishment. The Latin author Plutarch wrote a play about exile in which he outlines a theory of social construction of identity and homeland. Reflects on the need to learn the classical world to better understand contemporary processes of forced migration and his human impact.
DEFF Research Database (Denmark)
Monti, Susanna; Corozzi, Alessandro; Fristrup, Peter
2013-01-01
reported glycine parameters. This expansion consists of adding to the training set more than five hundred molecular systems, including all the amino acids and some short peptide structures, which have been investigated by means of quantum mechanical calculations. The performance of this ReaxFF protein...... force field on a relatively short time scale (500 ps) is validated by comparison with classical non-reactive simulations and experimental data of well characterized test cases, comprising capped amino acids, peptides, and small proteins, and reaction mechanisms connected to the pharmaceutical sector......In order to describe possible reaction mechanisms involving amino acids, and the evolution of the protonation state of amino acid side chains in solution, a reactive force field (ReaxFF-based description) for peptide and protein simulations has been developed as an expansion of the previously...
Polarizable Mean-Field Model of Water for Biological Simulations with Amber and Charmm force fields
Leontyev, Igor
2015-01-01
Although a great number of computational models of water are available today, the majority of current biological simulations are done with simple models, such as TIP3P and SPC, developed almost thirty years ago and only slightly modified since then. The reason is that the non-polarizable force fields that are mostly used to describe proteins and other biological molecules are incompatible with more sophisticated modern polarizable models of water. The issue is electronic polarizability: in liquid state, in protein, and in vacuum the water molecule is polarized differently, and therefore has different properties; thus the only way to describe all these different media with the same model is to use a polarizable water model. However, to be compatible with the force field of the rest of the system, e.g. a protein, the latter should be polarizable as well. Here we describe a novel model of water that is in effect polarizable, and yet compatible with the standard non-polarizable force fields such as AMBER, CHARMM,...
Dodonov, V V
2016-01-01
An exact infinite set of coupled ordinary differential equations, describing the evolution of the modes of the classical electromagnetic field inside an ideal cavity, containing a thin slab with the time-dependent conductivity $\\sigma(t)$ and dielectric permittivity $\\varepsilon(t)$, is derived for the dispersion-less media. This problem is analyzed in connection with the attempts to simulate the so called Dynamical Casimir Effect in three-dimensional electromagnetic cavities, containing a thin semiconductor slab, periodically illuminated by strong laser pulses. Therefore it is assumed that functions $\\sigma(t)$ and $\\delta\\varepsilon(t)=\\varepsilon(t)-\\varepsilon(0)$ are different from zero during short time intervals (pulses) only. The main goal is to find the conditions, under which the initial nonzero classical field could be amplified after a single pulse (or a series of pulses). Approximate solutions to the dynamical equations are obtained in the cases of "small" and "big" maximal values of the function...
Metwally, N.; Eleuch, H.; Obada, A.-S.
2016-10-01
The entangled behavior of different dimensional systems driven by classical external random field is investigated. The amount of the survival entanglement between the components of each system is quantified. There are different behaviors of entanglement that come into view decay, sudden death, sudden birth and long-lived entanglement. The maximum entangled states which can be generated from any of theses suggested systems are much fragile than the partially entangled ones. The systems of larger dimensions are more robust than those of smaller dimensions systems, where the entanglement decay smoothly, gradually and may vanish for a very short time. For the class of $2\\times 3$ dimensional system, the one parameter family is found to be more robust than the two parameters family. Although the entanglement of driven $ 2 \\times 3$ dimensional system is very sensitive to the classical external random field, one can use them to generate a long-lived entanglement.
International Acquisitons in Multinacionals: Under a Force Field
Directory of Open Access Journals (Sweden)
Américo da Costa Ramos Filho
2010-12-01
Full Text Available The purpose of this essay is to debate the performance of multinational companies concerning the management alternatives of their foreign unities, especially the ones derived from acquisitions, with consequences on the interaction between the headquarters and its subsidiaries or colligates and the managerial learning and knowledge associated to this process. First the problematic of internationalized companies by foreign direct investments – FDI’s, mainly by acquisitions and strategic alliances, is discussed. The intensity of the assimilation and interchange of values and practices within organizations in interacting process is stressed, including a set of typologies derived from the existing related literature. After this, a more specific approach about intra and interorganization aspects of the multinationals is performed, related to strategies, competences and roles of headquarters and subsidiaries, as well as their impact on the knowledge flux and its derived learning modes, evolving a established typologies set. The next step is to discuss two visions about the opposition between the universal and the particular in international management, with global and contextual aspects: a convergence-divergence opposition, like a force field, impacting on the knowledge transfer. Finally, some concluding comments are made, emphasizing, for the purpose of contribution, another type of multinationals typology relating the convergence-divergence duality to the organizational and national levels, as well the positioning of the companies in the resulted matrix.
Quantum mechanical force fields for condensed phase molecular simulations
Giese, Timothy J.; York, Darrin M.
2017-09-01
Molecular simulations are powerful tools for providing atomic-level details into complex chemical and physical processes that occur in the condensed phase. For strongly interacting systems where quantum many-body effects are known to play an important role, density-functional methods are often used to provide the model with the potential energy used to drive dynamics. These methods, however, suffer from two major drawbacks. First, they are often too computationally intensive to practically apply to large systems over long time scales, limiting their scope of application. Second, there remain challenges for these models to obtain the necessary level of accuracy for weak non-bonded interactions to obtain quantitative accuracy for a wide range of condensed phase properties. Quantum mechanical force fields (QMFFs) provide a potential solution to both of these limitations. In this review, we address recent advances in the development of QMFFs for condensed phase simulations. In particular, we examine the development of QMFF models using both approximate and ab initio density-functional models, the treatment of short-ranged non-bonded and long-ranged electrostatic interactions, and stability issues in molecular dynamics calculations. Example calculations are provided for crystalline systems, liquid water, and ionic liquids. We conclude with a perspective for emerging challenges and future research directions.
The Properties of Light Pressure Force with High Order in Laser Fields
Institute of Scientific and Technical Information of China (English)
陈险峰; 方建兴; 朱士群
2002-01-01
In this paper, the light pressure force in low and high intensity laser fields is derived. The exact numerical results of forces Fn∥(n=0,1,2,3,4,5,6…) through the matrix continued fraction method are presented. At low intensity field (G=1), the spatially averaged force F0∥ gives a cooling effect at the negative detuning. At high intensity (G=64), the effects of the forces with higher order (n≥2) appear and the contributes of the forces with odd or even order are opposite. It is great different from no high order force at low intensity.
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.
Biswas, P K; Gogonea, Valentin
2008-10-21
We present an ab initio polarizable representation of classical molecular mechanics (MM) atoms by employing an angular momentum-based expansion scheme of the point charges into partial wave orbitals. The charge density represented by these orbitals can be fully polarized, and for hybrid quantum-mechanical-molecular-mechanical (QM/MM) calculations, mutual polarization within the QM/MM Hamiltonian can be obtained. We present the mathematical formulation and the analytical expressions for the energy and forces pertaining to the method. We further develop a variational scheme to appropriately determine the expansion coefficients and then validate the method by considering polarizations of ions by the QM system employing the hybrid GROMACS-CPMD QM/MM program. Finally, we present a simpler prescription for adding isotropic polarizability to MM atoms in a QM/MM simulation. Employing this simpler scheme, we present QM/MM energy minimization results for the classic case of a water dimer and a hydrogen sulfide dimer. Also, we present single-point QM/MM results with and without the polarization to study the change in the ionization potential of tetrahydrobiopterin (BH(4)) in water and the change in the interaction energy of solvated BH(4) (described by MM) with the P(450) heme described by QM. The model can be employed for the development of an extensive classical polarizable force-field.
The influence of catch trials on the consolidation of motor memory in force field adaptation tasks
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Anne eFocke
2013-07-01
Full Text Available In computational neuroscience it is generally accepted that human motor memory contains neural representations of the physics of the musculoskeletal system and the objects in the environment. These representations are called internal models. Force field studies, in which subjects have to adapt to dynamic perturbations induced by a robotic manipulandum, are an established tool to analyze the characteristics of such internal models. The aim of the current study was to investigate whether catch trials during force field learning could influence the consolidation of motor memory in more complex tasks. Thereby, the force field was more than double the force field of previous studies (35 Ns/m. Moreover, the arm of the subjects was not supported. A total of forty-six subjects participated in this study and performed center-out movements at a robotic manipulandum in two different force fields. Two control groups learned force field A on day 1 and were retested in the same force field on day 3 (AA. Two test groups additionally learned an interfering force field B (=-A on day 2 (ABA. The difference between the two test and control groups, respectively, was the absence (0% or presence (19% of catch trials, in which the force field was turned off suddenly. The results showed consolidation of force field A on day 3 for both control groups. Test groups showed no consolidation of force field A (19% catch trials and even poorer performance on day 3 (0% catch trials. In conclusion, it can be stated that catch trials seem to have a positive effect on the performance on day 3 but do not trigger a consolidation process as shown in previous studies that used a lower force field viscosity with supported arm. These findings indicate that the results of previous studies in which less complex tasks were analyzed, cannot be fully transferred to more complex tasks. Moreover, the effects of catch trials in these situations are insufficiently understood and further research
Relaxation of 2+1 dimensional classical O(2) symmetric scalar fields
Borsanyi, S; Borsanyi, Sz.; Szep, Zs.
2001-01-01
Real time thermalization and relaxation phenomena are studied in the low energy density phase of the 2+1 dimensional classical O(2) symmetric scalar theory by solving numerically its dynamics. The near-equilibrium decay rate of on-shell waves and the power law governing the large time asymptotics of the off-shell relaxation agree with the analytic results based on linear response theory. The realisation of the Mermin-Wagner theorem is also studied in the final equilibrium ensemble.
Using J-coupling constants for force field validation: application to hepta-alanine.
Georgoulia, Panagiota S; Glykos, Nicholas M
2011-12-29
A computational solution to the protein folding problem is the holy grail of biomolecular simulation and of the corresponding force fields. The complexity of the systems used for folding simulations precludes a direct feedback between the simulations and the force fields, thus necessitating the study of simpler systems with sufficient experimental data to allow force field optimization and validation. Recent studies on short polyalanine peptides of increasing length (up to penta-alanine) indicated the presence of a systematic deviation between the experimental (NMR-derived) J-couplings and the great majority of biomolecular force fields, with the χ(2) values for even the best-performing force fields being in the 1.4-1.8 range. Here we show that by increasing the number of residues to seven and by achieving convergence through an increase of the simulation time to 2 μs, we can identify one force field (the AMBER99SB force field, out of the three force fields studied) which when compared with the experimental J-coupling data (and for a specific set of Karplus equation parameters and estimated J-coupling errors previously used in the literature) gave a value of χ(2) = 0.99, indicating that full statistical consistency between experiment and simulation is feasible. However, and as a detailed analysis of the effects of estimated errors shows, the χ(2) values may be unsuitable as indicators of the goodness of fit of the various biomolecular force fields. © 2011 American Chemical Society
Distinct haptic cues do not reduce interference when learning to reach in multiple force fields.
Directory of Open Access Journals (Sweden)
Nicholas Cothros
Full Text Available BACKGROUND: Previous studies of learning to adapt reaching movements in the presence of novel forces show that learning multiple force fields is prone to interference. Recently it has been suggested that force field learning may reflect learning to manipulate a novel object. Within this theoretical framework, interference in force field learning may be the result of static tactile or haptic cues associated with grasp, which fail to indicate changing dynamic conditions. The idea that different haptic cues (e.g. those associated with different grasped objects signal motor requirements and promote the learning and retention of multiple motor skills has previously been unexplored in the context of force field learning. METHODOLOGY/PRINCIPLE FINDINGS: The present study tested the possibility that interference can be reduced when two different force fields are associated with differently shaped objects grasped in the hand. Human subjects were instructed to guide a cursor to targets while grasping a robotic manipulandum, which applied two opposing velocity-dependent curl fields to the hand. For one group of subjects the manipulandum was fitted with two different handles, one for each force field. No attenuation in interference was observed in these subjects relative to controls who used the same handle for both force fields. CONCLUSIONS/SIGNIFICANCE: These results suggest that in the context of the present learning paradigm, haptic cues on their own are not sufficient to reduce interference and promote learning multiple force fields.
Power counting for nuclear forces in chiral effective field theory
Long, Bingwei
2016-01-01
The present note summarizes the discourse on power counting issues of chiral nuclear forces, with an emphasis on renormalization-group invariance. Given its introductory nature, I will lean toward narrating a coherent point of view on the concepts, rather than covering comprehensively the development of chiral nuclear forces in different approaches.
Power counting for nuclear forces in chiral effective field theory
Long, Bingwei
2016-02-01
The present note summarizes the discourse on power counting issues of chiral nuclear forces, with an emphasis on renormalization-group invariance. Given its introductory nature, I will lean toward narrating a coherent point of view on the concepts, rather than covering comprehensively the development of chiral nuclear forces in different approaches.
Sokolov, Igor V
2015-01-01
A theory of Symplectic Manifold with Contact Degeneracies (SMCD) was developed in [Zot'ev,2007]. The symplectic geometry uses an anti-symmetric tensor (closed differential form) such as a field tensor used in the classical field theory. The SMCD theory studies degeneracies of such form. In [Zot'ev,2011] the SMCD theory was applied to study a front of an electromagnetic pulsed field propagating into a region with no field. Here, the result of [Zot'ev,2011] is compared with the problem solution obtained using the well-known method presented in Witham, G.B., Linear and nonlinear waves, 1974. It is shown that the SMCD theory prediction is not supported by the result obtained with the Witham method.
Yang, Lun; Dayal, Kaushik
2012-04-01
Piezoresponse force microscopy (PFM) is a powerful scanning-probe technique used to characterize important aspects of the microstructure in ferroelectrics. It has been widely applied to understand domain patterns, domain nucleation and the structure of domain walls. In this paper, we apply a real-space phase-field model to consistently simulate various PFM configurations. We model the PFM tip as a charged region that is external to the ferroelectric, and implement a boundary element method to efficiently and accurately account for the external stray fields that mediate the interactions between the tip and the ferroelectric. Our phase-field model and the solution method together are able to account for the electrical fields both within the specimen as well as those outside, and also consistently solve for the resulting electromechanical response with the same phase-field model. We apply this to various problems: first, the effect of crystal lattice orientation on the induced tip displacement and rotation; second, PFM scanning of a 90° domain wall that emerges at a free surface; third, the effect of closure domain microstructure on PFM response; fourth, the effect of surface modulations on PFM response; and fifth, the effect of surface charge compensation on PFM response.
Gravity, as a classical regularizator for the Higgs field, and the genesis of rest masses and charge
Szabados, László B
2016-01-01
The classical Einstein--Standard Model system with conformally invariant coupling of the Higgs field to gravity is investigated. We show that, while the \\emph{structure} of the field equations for the matter fields is not changed by the conformal coupling, the energy-momentum tensor changes significantly: It will \\emph{not} be polynomial in the Higgs field, yielding in the observable Universe \\emph{a finite, universal upper bound} for the pointwise norm of the Higgs field in terms of Newton's gravitational constant. This provides a natural cut-off in the field theoretic calculations. The energy-momentum has two singularities: In cosmological spacetimes the usual Big Bang type singularity with diverging matter field variables, and a second, less violent one (`Small Bang'), in which it is only the geometry that is singular but the matter field variables remain finite. In the presence of Friedman--Robertson--Walker symmetries the energy density can have finite local minimum only for Higgs fields whose norm is le...
Classical Gradual-Channel Modeling of Graphene Field-Effect Transistors (FETs)
2010-08-01
application of a high-powered many-body analysis of the electronic degrees of freedom, which, in turn, predicts ferromagnetism , superconductivity , charge...metal- oxide semiconductor field-effect transistors (MOSFETs), high electron mobility transistors (HEMTs), metal semiconductor field-effect transistors...V current versus voltage MESFET metal semiconductor field-effect transistor MOSFET metal- oxide semiconductor field-effect transistor RF radio
Semi-classical noise investigation for sub-40nm metal-oxide-semiconductor field-effect transistors
Energy Technology Data Exchange (ETDEWEB)
Spathis, C., E-mail: cspathis@ece.upatras.gr; Birbas, A.; Georgakopoulou, K. [Department of Electrical and Computer Engineering, University of Patras, Patras 26500 (Greece)
2015-08-15
Device white noise levels in short channel Metal-Oxide-Semiconductor Field-Effect Transistors (MOSFETs) dictate the performance and reliability of high-frequency circuits ranging from high-speed microprocessors to Low-Noise Amplifiers (LNAs) and microwave circuits. Recent experimental noise measurements with very short devices demonstrate the existence of suppressed shot noise, contrary to the predictions of classical channel thermal noise models. In this work we show that, as the dimensions continue to shrink, shot noise has to be considered when the channel resistance becomes comparable to the barrier resistance at the source-channel junction. By adopting a semi-classical approach and taking retrospectively into account transport, short-channel and quantum effects, we investigate the partitioning between shot and thermal noise, and formulate a predictive model that describes the noise characteristics of modern devices.
Open and Closed String field theory interpreted in classical Algebraic Topology
Sullivan, Dennis
2003-01-01
There is an interpretation of open string field theory in algebraic topology. An interpretation of closed string field theory can be deduced from this open string theory to obtain as well the interpretation of open and closed string field theory combined.
Open and Closed String field theory interpreted in classical Algebraic Topology
Sullivan, Dennis
2003-01-01
There is an interpretation of open string field theory in algebraic topology. An interpretation of closed string field theory can be deduced from this open string theory to obtain as well the interpretation of open and closed string field theory combined.
Fermions on the low-buckled honey-comb structured lattice plane and classical Casimir-Polder force
Goswami, Partha
2016-05-01
We start with the well-known expression for the vacuum polarization and suitably modify it for 2+1-dimensional spin-orbit coupled (SOC) fermions on the low-buckled honey-comb structured lattice plane described by the low-energy Liu-Yao-Feng-Ezawa (LYFE) model Hamiltonian involving the Dirac matrices in the chiral representation obeying the Clifford algebra. The silicene and germanene fit this description suitably. They have the Dirac cones similar to those of graphene and SOC is much stronger. The system could be normal or ferromagnetic in nature. The silicene turns into the latter type if there is exchange field arising due to the proximity coupling to a ferromagnet (FM) such as depositing Fe atoms to the silicene surface. For the silicene, we find that the many-body effects considerably change the bare Coulomb potential by way of the dependence of the Coulomb propagator on the real-spin, iso-spin and the potential due to an electric field applied perpendicular to the silicene plane. The computation aspect of the Casimir-Polder force (CPF) needs to be investigated in this paper. An important quantity in this process is the dielectric response function (DRF) of the material. The plasmon branch was obtained by finding the zeros of DRF in the long-wavelength limit. This leads to the plasmon frequencies. We find that the collective charge excitations at zero doping, i.e., intrinsic plasmons, in this system, are absent in the Dirac limit. The valley-spin-split intrinsic plasmons, however, come into being in the case of the massive Dirac particles with characteristic frequency close to 10 THz. Our scheme to calculate the Casimir-Polder interaction (CPI) of a micro-particle with a sheet involves replacing the dielectric constant of the sample in the CPI expression obtained on the basis of the Lifshitz theory by the static DRF obtained using the expressions for the polarization function we started with. Though the approach replaces a macroscopic constant by a microscopic
Radiative accretion shocks along nonuniform stellar magnetic fields in classical T Tauri stars
Orlando, S; Argiroffi, C; Reale, F; Peres, G; Miceli, M; Matsakos, T; Stehle', C; Ibgui, L; de Sa, L; Chie`ze, J P; Lanz, T
2013-01-01
(abridged) AIMS. We investigate the dynamics and stability of post-shock plasma streaming along nonuniform stellar magnetic fields at the impact region of accretion columns. We study how the magnetic field configuration and strength determine the structure, geometry, and location of the shock-heated plasma. METHODS. We model the impact of an accretion stream onto the chromosphere of a CTTS by 2D axisymmetric magnetohydrodynamic simulations. Our model takes into account the gravity, the radiative cooling, and the magnetic-field-oriented thermal conduction. RESULTS. The structure, stability, and location of the shocked plasma strongly depend on the configuration and strength of the magnetic field. For weak magnetic fields, a large component of B may develop perpendicular to the stream at the base of the accretion column, limiting the sinking of the shocked plasma into the chromosphere. An envelope of dense and cold chromospheric material may also develop around the shocked column. For strong magnetic fields, th...
Institute of Scientific and Technical Information of China (English)
Zhao Di; Li Fu-Li
2013-01-01
We theoretically investigate high-order harmonic generation by employing strong-field approximation (SFA) and present a new approach to the extension of the high-order harmonic cutoff frequency via an exploration of the dependence of high-order harmonic generation on the waveform of laser fields.The dependence is investigated via detailed analysis of the classical trajectories of the ionized electron moving in the continuum in the velocity-position plane.The classical trajectory consists of three sections (Acceleration Away,Deceleration Away,and Acceleration Back),and their relationship with the electron recollision energy is investigated.The analysis of classical trajectories indicates that,besides the final (Acceleration Back) section,the electron recollision energy also relies on the previous two sections.We simultaneously optimize the waveform in all three sections to increase the electron recollision energy,and an extension of the cutoff frequency up to Ip + 20.26Up is presented with a theoretically synthesized waveform of the laser field.
Villa, Alessandra; Fan, Hao; Wassenaar, Tsjerk; Mark, Alan E.
2007-01-01
The sensitivity of molecular dynamics simulations to variations in the force field has been examined in relation to a set of 36 structures corresponding to 31 proteins simulated by using different versions of the GROMOS force field. The three parameter sets used (43a1, 53a5, and 53a6) differ signifi
Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field
García-Pérez, E.; Serra-Crespo,P.; Hamad, S.; Kapteijn, F.; Gascon, J.
2014-01-01
Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations o
Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field
García-Pérez, E.; Serra-Crespo,P.; Hamad, S.; Kapteijn, F.; Gascon, J.
2014-01-01
Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations
Artificial force fields for multi-agent simulations of maritime traffic and risk estimation
Xiao, F.; Ligteringen, H.; Van Gulijk, C.; Ale, B.J.M.
2012-01-01
A probabilistic risk model is designed to estimate probabilities of collisions for shipping accidents in busy waterways. We propose a method based on multi-agent simulation that uses an artificial force field to model ship maneuvers. The artificial force field is calibrated by AIS data (Automatic Id
2014-09-04
UNCLASSIFIED UNCLASSIFIED PILOT FIELD DEMONSTRATION OF ALTERNATIVE FUELS IN FORCE PROJECTION PETROLEUM AND WATER DISTRIBUTION EQUIPMENT...Fort Belvoir, Virginia 22060- 6218. Disposition Instructions Destroy this report when no longer needed. Do not return it to the originator ...UNCLASSIFIED UNCLASSIFIED PILOT FIELD DEMONSTRATION OF ALTERNATIVE FUELS IN FORCE PROJECTION PETROLEUM AND WATER DISTRIBUTION EQUIPMENT
Force and torque on an electric dipole by spinning light fields
Canaguier-Durand, Antoine; Genet, Cyriaque; Ebbesen, Thomas W
2013-01-01
We calculate the optical force and torque applied to an electric dipole by a spinning light field. We prove that the dissipative part of the force depends on the orbital energy flow of the field only, while the spin energy flow is involved in the applied torque. The resulting change in the optical force is detailed for different experimentally relevant configurations, and we show in particular how this change is critical when surface plasmon modes are involved.
Lin, M. C.; Chang, P. C.; Verboncoeur, J. P.
2009-05-01
The effects of ions in space charge limited field emission flow is studied using a self-consistent model, and confirmed by particle-in-cell (PIC) simulations. The field emission of electrons is described quantum mechanically by the Fowler--Nordheim equation. The cathode plasma and surface properties are considered within the framework of the effective work function approximation. Ionization effects at the anode as well as electron space-charge effects are described by Poisson's equation coupled with the energy conservation equation including relativistic effects. The closed form of formulas has been derived and the numerical calculations are carried out self-consistently to yield the steady state of the bipolar flow from classical to ultrarelativistic regimes. The upstream ion current included in Poisson's equation has been treated as a tuning parameter. The field-emission currents in the presence of saturated ion currents are enhanced by 1.8, 1.5, and 1.4 times of the case with no ion current in the classical, intermediate, and ultrarelativistic regimes, respectively. The solutions have also been verified using 1D PIC simulations as implemented in the OOPD1 code developed by the PTSG of UC Berkeley.
Noise as a Boolean algebra of sigma-fields. II. Classicality, blackness, spectrum
Tsirelson, Boris
2011-01-01
Similarly to noises, Boolean algebras of sigma-fields can be black. A noise may be treated as a homomorphism from a Boolean algebra of regular open sets to a Boolean algebra of sigma-fields. Spectral sets are useful also in this framework.
Bose-Einstein condensation of the classical axion field in cosmology?
Energy Technology Data Exchange (ETDEWEB)
Davidson, Sacha; Elmer, Martin, E-mail: s.davidson@ipnl.in2p3.fr, E-mail: m.elmer@ipnl.in2p3.fr [IPNL, Université de Lyon, Université Lyon 1, CNRS/IN2P3, 4 rue E. Fermi, Villeurbanne cedex, 69622 (France)
2013-12-01
The axion is a motivated cold dark matter candidate, which it would be interesting to distinguish from weakly interacting massive particles. Sikivie has suggested that axions could behave differently during non-linear galaxy evolution, if they form a Bose-Einstein condensate, and argues that ''gravitational thermalisation'' drives them to a Bose-Einstein condensate during the radiation dominated era. Using classical equations of motion during linear structure formation, we explore whether the gravitational interactions of axions can generate enough entropy. At linear order in G{sub N}, we interpret that the principle activities of gravity are to expand the Universe and grow density fluctuations. To quantify the rate of entropy creation we use the anisotropic stress to estimate a short dissipation scale for axions which does not confirm previous estimates of their gravitational thermalisation rate.
Mithen, James P; Gregori, G
2011-01-01
The complementarity of the liquid and plasma descriptions of the classical one-component plasma (OCP) is explored by studying wavevector and frequency dependent dynamical quantities: the dynamical structure factor (DSF), and the dynamic local field correction (LFC). Accurate Molecular Dynamics (MD) simulations are used to validate/test models of the DSF and LFC. Our simulations, which span the entire fluid regime ($\\Gamma = 0.1 - 175$), show that the DSF is very well represented by a simple and well known memory function model of generalized hydrodynamics. On the other hand, the LFC, which we have computed using MD for the first time, is not well described by existing models.
Communication: Multiple atomistic force fields in a single enhanced sampling simulation
Energy Technology Data Exchange (ETDEWEB)
Hoang Viet, Man [Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202 (United States); Derreumaux, Philippe, E-mail: philippe.derreumaux@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France); Institut Universitaire de France, 103 Bvd Saint-Germain, 75005 Paris (France); Nguyen, Phuong H., E-mail: phuong.nguyen@ibpc.fr [Laboratoire de Biochimie Théorique, UPR 9080, CNRS, Université Denis Diderot, Sorbonne Paris Cité IBPC, 13 rue Pierre et Marie Curie, 75005 Paris (France)
2015-07-14
The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.
Evaluation of carbohydrate molecular mechanical force fields by quantum mechanical calculations
DEFF Research Database (Denmark)
Hemmingsen, Lars Bo Stegeager; Madsen, D.E.; Esbensen, A.L.
2004-01-01
A quantitative evaluation of 20 second-generation carbohydrate force fields was carried out using ab initio and density functional methods. Geometry-optimized structures (B3LYP/6-31G(d)) and relative energies using augmented correlation consistent basis sets were calculated in gas phase...... for monosaccharide carbohydrate benchmark systems. Selected results are: (i) The interaction energy of the alpha-D-alucopyranose-H2O heterodimer is estimated to be 4.9 kcal/mol, using a composite method including terms at highly correlated (CCSD(T)) level. Most molecular mechanics force fields are in error......-generation carbohydrate force fields. No single force field is consistently better than the others for all the test cases. A statistical assessment of the performance of the force fields indicates that CHEAT(95), CFF, certain versions of Amber and of MM3 have the best overall performance, for these gas phase...
CHARMM Force Field Parameterization of Peroxisome Proliferator-Activated Receptor γ Ligands
Mottin, Melina; Souza, Paulo C. T.; Ricci, Clarisse G.; Skaf, Munir S.
2016-01-01
The peroxisome proliferator-activated receptor γ (PPARγ) ligands are important therapeutic drugs for the treatment of type 2 diabetes, obesity and cardiovascular diseases. In particular, partial agonists and non-agonists are interesting targets to reduce glucose levels, presenting few side effects in comparison to full agonists. In this work, we present a set of CHARMM-based parameters of a molecular mechanics force field for two PPARγ ligands, GQ16 and SR1664. GQ16 belongs to the thiazolidinedione class of drugs and it is a PPARγ partial agonist that has been shown to promote the “browning” of white adipose tissue. SR1664 is the precursor of the PPARγ non-agonist class of ligands that activates PPARγ in a non-classical manner. Here, we use quantum chemical calculations consistent with the CHARMM protocol to obtain bonded and non-bonded parameters, including partial atomic charges and effective torsion potentials for both molecules. The newly parameterized models were evaluated by examining the behavior of GQ16 and SR1664 free in water and bound to the ligand binding pocket of PPARγ using molecular dynamics simulations. The potential parameters derived here are readily transferable to a variety of pharmaceutical compounds and similar PPARγ ligands. PMID:28025495
An Angular Overlap Model for Cu(II) Ion in the AMOEBA Polarizable Force Field.
Xiang, Jin Yu; Ponder, Jay W
2014-01-01
An extensible polarizable force field for transition metal ion was developed based on AMOEBA and the angular overlap model (AOM) with consistent treatment of electrostatics for all atoms. Parameters were obtained by fitting molecular mechanics (MM) energies to various ab initio gas-phase calculations. The results of parameterization were presented for copper (II) ion ligated to water and model fragments of amino acid residues involved in the copper binding sites of type 1 copper proteins. Molecular dynamics (MD) simulations were performed on aqueous copper (II) ion at various temperatures, as well as plastocyanin (1AG6) and azurin (1DYZ). Results demonstrated that the AMOEBA-AOM significantly improves the accuracy of classical MM in a number of test cases when compared to ab initio calculations. The Jahn-Teller distortion for hexa-aqua copper (II) complex was handled automatically without specifically designating axial and in-plane ligands. Analyses of MD trajectories resulted in a 6-coordination first solvation shell for aqueous copper (II) ion and a 1.8ns average residence time of water molecules. The ensemble average geometries of 1AG6 and 1DYZ copper binding sites were in general agreement with X-ray and previous computational studies.
Miller, Yifat; Thomas, Jennie L; Kemp, Daniel D; Finlayson-Pitts, Barbara J; Gordon, Mark S; Tobias, Douglas J; Gerber, R Benny
2009-11-19
Structural properties of large NO(3)(-).(H(2)O)(n) (n = 15-500) clusters are studied by Monte Carlo simulations using effective fragment potentials (EFPs) and by classical molecular dynamics simulations using a polarizable empirical force field. The simulation results are analyzed with a focus on the description of hydrogen bonding and solvation in the clusters. In addition, a comparison between the electronic structure based EFP and the classical force field description of the 32 water cluster system is presented. The EFP simulations, which focused on the cases of n = 15 and 32, show an internal, fully solvated structure and a "surface adsorbed" structure for the 32 water cluster at 300 K, with the latter configuration being more probable. The internal solvated structure and the "surface adsorbed" structure differ considerably in their hydrogen bonding coordination numbers. The force field based simulations agree qualitatively with these results, and the local geometry of NO(3)(-) and solvation at the surface-adsorbed site in the force field simulations are similar to those predicted using EFPs. Differences and similarities between the description of hydrogen bonding of the anion in the two approaches are discussed. Extensive classical force field based simulations at 250 K predict that long time scale stability of "internal" NO(3)(-), which is characteristic of extended bulk aqueous interfaces, emerges only for n > 300. Ab initio Møller-Plesset perturbation theory is used to test the geometries of selected surface and interior anions for n = 32, and the results are compared to the EFP and MD simulations. Qualitatively, all approaches agree that surface structures are preferred over the interior structures for clusters of this size. The relatively large aqueous clusters of NO(3)(-) studied here are of comparable size to clusters that lead to new particle formation in air. Nitrate ions on the surface of such clusters may have significantly different photochemistry
A viable non-axisymmetric non-force-free field to represent solar active regions
Prasad, A
2016-01-01
A combination of analytical calculations and vectormagnetogram data are utilized to develop a non-axisymmetric non-force-free magnetic field and asses its viability in describing solar active regions. For the purpose, we construct a local spherical shell where a planar surface, tangential to the inner sphere, represents a Cartesian cutout of an active region. The magnetic field defined on the surface is then correlated with magnetograms. The analysis finds the non-axisymmetric non-force-free magnetic field, obtained by a superposition of two linear-force-free fields, correlates reasonably well with magnetograms.
Quantum-classical crossover in electrodynamics
Polonyi, J
2006-01-01
A classical field theory is proposed for the electric current and the electromagnetic field interpolating between microscopic and macroscopic domains. It represents a generalization of the density functional for the dynamics of the current and the electromagnetic field in the quantum side of the crossover and reproduces standard classical electrodynamics on the other side. The effective action derived in the closed time path formalism and the equations of motion follow from the variational principle. The polarization of the Dirac-see can be taken into account in the quadratic approximation of the action by the introduction of the deplacement field strengths as in conventional classical electrodynamics. Decoherence appears naturally as a simple one-loop effect in this formalism. It is argued that the radiation time arrow is generated from the quantum boundary conditions in time by decoherence at the quantum-classical crossover and the Abraham-Lorentz force arises from the accelerating charge or from other char...
Pasrija, Kanika; Kumar, Sanjeev
2016-05-01
We present a Monte Carlo simulation study of a bilinear-biquadratic Heisenberg model on a two-dimensional square lattice in the presence of an external magnetic field. The study is motivated by the relevance of this simple model to the non-collinear magnetism and the consequent ferroelectric behavior in the recently discovered high-temperature multiferroic, cupric oxide (CuO). We show that an external magnetic field stabilizes a non-coplanar magnetic phase, which is characterized by a finite ferromagnetic moment along the direction of the applied magnetic field and a spiral spin texture if projected in the plane perpendicular to the magnetic field. Real-space analysis highlights a coexistence of non-collinear regions with ferromagnetic clusters. The results are also supported by simple variational calculations.
Energy Technology Data Exchange (ETDEWEB)
Pasrija, Kanika, E-mail: kanikapasrija@iisermohali.ac.in; Kumar, Sanjeev, E-mail: sanjeev@iisermohali.ac.in [Indian Institute of Science Education and Research (IISER) Mohali, Sector 81, S. A. S. Nagar, Manauli PO 140306 (India)
2016-05-06
We present a Monte Carlo simulation study of a bilinear-biquadratic Heisenberg model on a two-dimensional square lattice in the presence of an external magnetic field. The study is motivated by the relevance of this simple model to the non-collinear magnetism and the consequent ferroelectric behavior in the recently discovered high-temperature multiferroic, cupric oxide (CuO). We show that an external magnetic field stabilizes a non-coplanar magnetic phase, which is characterized by a finite ferromagnetic moment along the direction of the applied magnetic field and a spiral spin texture if projected in the plane perpendicular to the magnetic field. Real-space analysis highlights a coexistence of non-collinear regions with ferromagnetic clusters. The results are also supported by simple variational calculations.
Equations of motion in Double Field Theory: from classical particles to quantum cosmology
Kan, Nahomi; Shiraishi, Kiyoshi
2012-01-01
The equation of motion for a point particle in the background field of double field theory is considered. We find that the motion is described by a geodesic flow in the doubled geometry. Inspired by analysis on the particle motion, we propose a modified model of quantum string cosmology, which includes two scale factors. The report is based on Phys. Rev. D84 (2011) 124049 [arXiv:1108.5795].
Quantum field theory and classical optics: determining the fine structure constant
Leuchs, Gerd; Hawton, Margaret; Sanchez-Soto, Luis L.
2016-01-01
The properties of the vacuum are described by quantum physics including the response to external fields such as electromagnetic radiation. Of the two parameters that govern the details of the electromagnetic field dynamics in vacuum, one is fixed by the requirement of Lorentz invariance $c= 1/\\sqrt{\\varepsilon_{0} \\mu_{0}}$. The other one, $Z_{0}= \\sqrt{\\mu_{0}/\\varepsilon_{0}} = 1/(c\\varepsilon_{0})$ and its relation to the quantum vacuum, is discussed in this contribution. Deriving $\\vareps...
Quantum and classical aspects of scalar and vector fields around black holes
Wang, Mengjie
2016-01-01
This thesis presents recent studies on test scalar and vector fields around black holes. It is separated in two parts according to the asymptotic properties of the spacetime under study. In the first part, we investigate scalar and Proca fields on an asymptotically flat background. For the Proca field, we obtain a complete set of equations of motion in higher dimensional spherically symmetric backgrounds. These equations are solved numerically, both to compute Hawking radiation spectra and quasi-bound states. In the former case, we carry out a precise study of the longitudinal degrees of freedom induced by the field mass. This can be used to improve the model in the black hole event generators currently used at the Large Hadron Collider. Regarding quasi-bound states, we find arbitrarily long lived modes for a charged Proca field, as well as for a charged scalar field, in a Reissner-Nordstr\\"om black hole. The second part of this thesis presents research on superradiant instabilities of scalar and Maxwell fiel...
Drechsler, Wolfgang; Havas, Peter; Rosenblum, Arnold
1984-02-01
In two recent papers, the general form of the laws of motion for point particles which are multipole sources of the classical coupled Yang-Mills-Higgs fields was determined by Havas, and for the special case of monopole singularities of a Yang-Mills field an iteration procedure was developed by Drechsler and Rosenblum to obtain the equations of motion of mass points, i.e., the laws of motion including the explicit form of the fields of all interacting particles. In this paper we give a detailed derivation of the laws of motion of monopole-dipole singularities of the coupled Yang-Mills-Higgs fields for point particles with mass and spin, following a procedure first applied by Mathisson and developed by Havas. To obtain the equations of motion, a systematic approximation method is developed in the following paper for the solution of the nonlinear field equations and determination of the fields entering the laws of motion found here to any given order in the coupling constant g.
Alvarez, G.; Şen, C.; Furukawa, N.; Motome, Y.; Dagotto, E.
2005-05-01
A software library is presented for the polynomial expansion method (PEM) of the density of states (DOS) introduced in [Y. Motome, N. Furukawa, J. Phys. Soc. Japan 68 (1999) 3853; N. Furukawa, Y. Motome, H. Nakata, Comput. Phys. Comm. 142 (2001) 410]. The library provides all necessary functions for the use of the PEM and its truncated version (TPEM) in a model independent way. The PEM/TPEM replaces the exact diagonalization of the one electron sector in models for fermions coupled to classical fields. The computational cost of the algorithm is O(N)—with N the number of lattice sites—for the TPEM [N. Furukawa, Y. Motome, J. Phys. Soc. Japan 73 (2004) 1482] which should be contrasted with the computational cost of the diagonalization technique that scales as O(N). The method is applied for the first time to a double exchange model with finite Hund coupling and also to diluted spin-fermion models. Program summaryTitle of library:TPEM Catalogue identifier: ADVK Program summary URL:http://cpc.cs.qub.ac.uk/summaries/ADVK Program obtainable from: CPC Program Library, Queen's University of Belfast, N. Ireland No. of lines in distributed program, including test data, etc.: 1707 No. of bytes in distributed program, including test data, etc.: 13 644 Distribution format:tar.gz Operating system:Linux, UNIX Number of files:4 plus 1 test program Programming language used:C Computer:PC Nature of the physical problem:The study of correlated electrons coupled to classical fields appears in the treatment of many materials of much current interest in condensed matter theory, e.g., manganites, diluted magnetic semiconductors and high temperature superconductors among others. Method of solution: Typically an exact diagonalization of the electronic sector is performed in this type of models for each configuration of classical fields, which are integrated using a classical Monte Carlo algorithm. A polynomial expansion of the density of states is able to replace the exact
Directory of Open Access Journals (Sweden)
Jonathan Miller
2015-01-01
Full Text Available In the framework of quantum field theory, a graviton interacts locally with a quantum state having definite mass, that is, the gravitational mass eigenstate, while a weak boson interacts with a state having definite flavor, that is, the flavor eigenstate. An interaction of a neutrino with an energetic graviton may trigger the collapse of the neutrino to a definite mass eigenstate with probability expressed in terms of PMNS mixing matrix elements. Thus, gravitons would induce quantum decoherence of a coherent neutrino flavor state similarly to how weak bosons induce quantum decoherence of a neutrino in a definite mass state. We demonstrate that such an essentially quantum gravity effect may have strong consequences for neutrino oscillation phenomena in astrophysics due to relatively large scattering cross sections of relativistic neutrinos undergoing large angle radiation of energetic gravitons in gravitational field of a classical massive source (i.e., the quasi-classical case of gravitational Bethe-Heitler scattering. This graviton-induced decoherence is compared to decoherence due to propagation in the presence of the Earth matter effect. Based on this study, we propose a new technique for the indirect detection of energetic gravitons by measuring the flavor composition of astrophysical neutrinos.
Dream-land with Classic Higgs field, Dimensional Reduction and all that
Shirkov, D V
2012-01-01
This text, on the one hand, is related to the talk delivered at the Conference "Gauge Fields. Yesterday, Today, Tomorrow", dedicated to the Andrej Slavnov 70th anniversary; on the other - in the form of a fairy tale - it summarizes some results of researches performed after this Fest, mainly due to discussion around the talk.
Energy Technology Data Exchange (ETDEWEB)
Mohammadi, M [Department of Physics, Science and Research Campus Azad University of Tehran, Tehran (Iran, Islamic Republic of); Naderi, M H [Quantum Optics Group, Department of Physics, University of Isfahan, Isfahan (Iran, Islamic Republic of); Soltanolkotabi, M [Quantum Optics Group, Department of Physics, University of Isfahan, Isfahan (Iran, Islamic Republic of)
2007-02-09
The temporal evolution of quantum statistical properties of an interacting atom-radiation field system in the presence of a classical homogeneous gravitational field is investigated within the framework of the Jaynes-Cummings model. To analyse the dynamical evolution of the atom-radiation system a quantum treatment of the internal and external dynamics of the atom is presented based on an alternative su(2) dynamical algebraic structure. By solving the Schroedinger equation in the interaction picture, the evolving state of the system is found by which the influence of the gravitational field on the dynamical behaviour of the atom-radiation system is explored. Assuming that initially the radiation field is prepared in a coherent state and the two-level atom is in a coherent superposition of the excited and ground states, the influence of gravity on the collapses and revivals of the atomic population inversion, atomic dipole squeezing, atomic momentum diffusion, photon counting statistics and quadrature squeezing of the radiation field is studied.
A test on reactive force fields for the study of silica dimerization reactions
Energy Technology Data Exchange (ETDEWEB)
Moqadam, Mahmoud; Riccardi, Enrico; Trinh, Thuat T.; Åstrand, Per-Olof; Erp, Titus S. van, E-mail: titus.van.erp@ntnu.no [Department of Chemistry, Norwegian University of Science and Technology (NTNU), Høgskoleringen 5, Realfagbygget D3-117, 7491 Trondheim (Norway)
2015-11-14
We studied silica dimerization reactions in the gas and aqueous phase by density functional theory (DFT) and reactive force fields based on two parameterizations of ReaxFF. For each method (both ReaxFF force fields and DFT), we performed constrained geometry optimizations, which were subsequently evaluated in single point energy calculations using the other two methods. Standard fitting procedures typically compare the force field energies and geometries with those from quantum mechanical data after a geometry optimization. The initial configurations for the force field optimization are usually the minimum energy structures of the ab initio database. Hence, the ab initio method dictates which structures are being examined and force field parameters are being adjusted in order to minimize the differences with the ab initio data. As a result, this approach will not exclude the possibility that the force field predicts stable geometries or low transition states which are realistically very high in energy and, therefore, never considered by the ab initio method. Our analysis reveals the existence of such unphysical geometries even at unreactive conditions where the distance between the reactants is large. To test the effect of these discrepancies, we launched molecular dynamics simulations using DFT and ReaxFF and observed spurious reactions for both ReaxFF force fields. Our results suggest that the standard procedures for parameter fitting need to be improved by a mutual comparative method.
Hierarchical atom type definitions and extensible all-atom force fields.
Jin, Zhao; Yang, Chunwei; Cao, Fenglei; Li, Feng; Jing, Zhifeng; Chen, Long; Shen, Zhe; Xin, Liang; Tong, Sijia; Sun, Huai
2016-03-15
The extensibility of force field is a key to solve the missing parameter problem commonly found in force field applications. The extensibility of conventional force fields is traditionally managed in the parameterization procedure, which becomes impractical as the coverage of the force field increases above a threshold. A hierarchical atom-type definition (HAD) scheme is proposed to make extensible atom type definitions, which ensures that the force field developed based on the definitions are extensible. To demonstrate how HAD works and to prepare a foundation for future developments, two general force fields based on AMBER and DFF functional forms are parameterized for common organic molecules. The force field parameters are derived from the same set of quantum mechanical data and experimental liquid data using an automated parameterization tool, and validated by calculating molecular and liquid properties. The hydration free energies are calculated successfully by introducing a polarization scaling factor to the dispersion term between the solvent and solute molecules. © 2015 Wiley Periodicals, Inc.
Classical spin glass system in external field with taking into account relaxation effects
Gevorkyan, A. S.; Abajyan, H. G.
2013-08-01
We study statistical properties of disordered spin systems under the influence of an external field with taking into account relaxation effects. For description of system the spatial 1D Heisenberg spin-glass Hamiltonian is used. In addition, we suppose that interactions occur between nearest-neighboring spins and they are random. Exact solutions which define angular configuration of the spin in nodes were obtained from the equations of stationary points of Hamiltonian and the corresponding conditions for the energy local minimum. On the basis of these recurrent solutions an effective parallel algorithm is developed for simulation of stabile spin-chains of an arbitrary length. It is shown that by way of an independent order of N 2 numerical simulations (where N is number of spin in each chain) it is possible to generate ensemble of spin-chains, which is completely ergodic which is equivalent to full self-averaging of spin-chains' vector polarization. Distributions of different parameters (energy, average polarization by coordinates, and spin-spin interaction constant) of unperturbed system are calculated. In particular, analytically is proved and numerically is shown, that for the Heisenberg nearest-neighboring Hamiltonian model, the distribution of spin-spin interaction constants as opposed to widely used Gauss-Edwards-Anderson distribution satisfies Levy alpha-stable distribution law. This distribution is nonanalytic function and does not have variance. In the work we have in detail studied critical properties of an ensemble depending on value of external field parameters (from amplitude and frequency) and have shown that even at weak external fields the spin-glass systemis strongly frustrated. It is shown that frustrations have fractal behavior, they are selfsimilar and do not disappear at scale decreasing of area. By the numerical computation is shown that the average polarization of spin-glass on a different coordinates can have values which can lead to
Experimental demonstration of a fifth force due to chameleon field via cold atoms
Zhang, Hai-Chao
2017-01-01
We tested a fifth force using cold atom experiments. The accelerated expansion of the universe implies the possibility of the presence of a scalar field throughout the universe driving the acceleration. This field would result in a detectable force between normal-matter objects. Theory of the chameleon field states that the force should be strong in a thin shell near the surface of a source object but greatly suppressed inside and outside of the source object. We used two atom clouds: one as ...
Scalar self-force on a static particle in Schwarzschild spacetime using the massive field approach
Rosenthal, Eran
2004-12-01
I use the recently developed massive field approach to calculate the scalar self-force on a static particle in a Schwarzschild spacetime. In this approach the scalar self-force is obtained from the difference between the (massless) scalar field, and an auxiliary massive scalar field combined with a certain limiting process. By applying this approach to a static particle in Schwarzschild I show that the scalar self-force vanishes in this case. This result conforms with a previous analysis [A. G. Wiseman, Phys. Rev. D612000084014].
Indian Academy of Sciences (India)
Neetu Gupta; B M Deb
2006-12-01
The quantum dynamics of an electron moving under the Henon–Heiles (HH) potential in the presence of external time-dependent (TD) laser fields of varying intensities have been studied by evolving in real time the unperturbed ground-state wave function (, , ) of the HH oscillator. The TD Schröinger equation is solved numerically and the system is allowed to generate its own wave packet. Two kinds of sensitivities, namely, sensitivity to the initial quantum state and to the Hamiltonian, are examined. The threshold intensity of the laser field for an electron moving in the HH potential to reach its continuum is identified and in this region quantum chaos has been diagnosed through a combination of various dynamical signatures such as the autocorrelation function, quantum `phase-space' volume, `phase-space' trajectory, distance function and overlap integral (akin to quantum fidelity or Loschmidt echo), in terms of the sensitivity towards an initial state characterized by a mixture of quantum states (wave packet) brought about by small changes in the Hamiltonian, rather than a `pure' quantum state (a single eigenstate). The similarity between the HH potential and atoms/molecules in intense laser fields is also analyzed.
Pull-in control due to Casimir forces using external magnetic fields
Esquivel-Sirvent, R; Cocoletzi, G H
2009-01-01
We present a theoretical calculation of the pull-in control in capacitive micro switches actuated by Casimir forces, using external magnetic fields. The external magnetic fields induces an optical anisotropy due to the excitation of magneto plasmons, that reduces the Casimir force. The calculations are performed in the Voigt configuration, and the results show that as the magnetic field increases the system becomes more stable. The detachment length for a cantilever is also calculated for a cantilever, showing that it increases with increasing magnetic field. At the pull-in separation, the stiffness of the system decreases with increasing magnetic field.
2003-07-01
the North Las Vegas Library (Main Branch), the Indian Springs Library, and online at www.cevp.com and www.nellis.af.mil. A Notice of Availability...USGS (U.S. Geological Survey). 2001. Online Table of Seismic Hazards. http://geohazards.cr.usgs.gov/eq/faults/fsrpage11.html Predator Force...Sincerely, __ ~~~-~ Heather K. Elliott Nevada State Clearinghouse/ SPOC NEVADA STATE CLEARINGHOUSE Department of Administration Budget and Planning
Horwitz, L. P.
2015-05-01
The most recent meeting took place at the University of Connecticut, Storrs, on June 9-13, 2014. This meeting forms the basis for the Proceedings that are recorded in this issue of the Journal of Physics: Conference Series. Along with the work of some of the founding members of the Association, we were fortunate to have lecturers from application areas that provided strong challenges for further developments in quantum field theory, cosmological problems, and in the dynamics of systems subject to accelerations and the effects of general relativity. Topics treated in this issue include studies of the dark matter problem, rotation curves, and, in particular, for the (relatively accessible) Milky Way galaxy, compact stellar objects, a composite particle model, and the properties of a conformally invariant theory with spontaneous symmetry breaking. The Stueckelberg theory is further investigated for its properties in producing bremsstrahlung and pair production and apparent superluminal effects, and, as mentioned above, the implications of low energy nuclear reactions for such off-shell theories. Other "proper time" theories are investigated as well, and a study of the clock synchronization problem is presented. A mathematical study of to quantum groupo associated with the Toda lattice and its implications for quantum field theory, as well as a phenomenological discussion of supernova mechanics as well as a semiclassical discussion of electron spin and the question of the compatibility of special relativity and the quantum theory. A careful analysis of the covariant Aharonov-Bohm effect is given as well. The quantization of massless fields and the relation to the Maxwell theory is also discussed. We wish to thank the participants who contributed very much through their lectures, personal discussions, and these papers, to the advancement of the subject and our understanding.
Tkachenko, Sergey V
2008-01-01
The evaluation of the electromagnetic field coupling to transmission lines is an important problem in electromagnetic compatibility. The unabated increase in the operating frequency of electronic products and the emergence of sources of disturbances with higher frequency content (such as High Power Microwave and Ultra-Wide Band systems) have led to a breakdown of the TL approximation's basic assumptions for a number of applications. In the last decade or so, the generalization of the TL theory to take into account high frequency effects has emerged as an important topic of study in electromagn
Cosseddu, Salvatore; Infante, Ivan
2017-01-10
In a typical colloidal CdSe nanocrystal more than 50% of the atoms are located at the surface. These atoms can give rise to electronic traps that can deteriorate the performance of optoelectronic devices made of these nanomaterials. A key challenge in this field is thus to understand with atomistic detail the chemical processes occurring at the nanocrystal surface. Molecular dynamics simulations represent an important tool to unveil these processes, but its implementation is strongly limited by the difficulties of finely tuning classical force fields parameters, primarily caused by the unavailability of experimental data of these materials that are suitable in the parametrization procedures. In this work, we present a general scheme to produce force field parameters from first-principles calculations. This approach is based on a newly developed stochastic optimization algorithm called Adaptive Rate Monte Carlo, which is designed to be robust, accurate, easy-to-use, and flexible enough to be straightforwardly extended to other nanomaterials. We demonstrate that our algorithm provides a set of parameters capable of satisfactorily describing nonstoichiometric CdSe nanocrystals passivated with oleate ligands akin to experimental conditions. We also demonstrate that our new parameters are robust enough to be transferable among crystal structures and nanocrystals of increasing sizes up to the bulk.
Energy Technology Data Exchange (ETDEWEB)
Albaugh, Alex [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Demerdash, Omar [Department of Chemistry, University of California, Berkeley, California 94720 (United States); Head-Gordon, Teresa, E-mail: thg@berkeley.edu [Department of Chemical and Biomolecular Engineering, University of California, Berkeley, California 94720 (United States); Department of Chemistry, University of California, Berkeley, California 94720 (United States); Department of Bioengineering, University of California, Berkeley, California 94720 (United States); Chemical Sciences Division, Lawrence Berkeley National Laboratory, University of California, Berkeley, California 94720 (United States)
2015-11-07
We have adapted a hybrid extended Lagrangian self-consistent field (EL/SCF) approach, developed for time reversible Born Oppenheimer molecular dynamics for quantum electronic degrees of freedom, to the problem of classical polarization. In this context, the initial guess for the mutual induction calculation is treated by auxiliary induced dipole variables evolved via a time-reversible velocity Verlet scheme. However, we find numerical instability, which is manifested as an accumulation in the auxiliary velocity variables, that in turn results in an unacceptable increase in the number of SCF cycles to meet even loose convergence tolerances for the real induced dipoles over the course of a 1 ns trajectory of the AMOEBA14 water model. By diagnosing the numerical instability as a problem of resonances that corrupt the dynamics, we introduce a simple thermostating scheme, illustrated using Berendsen weak coupling and Nose-Hoover chain thermostats, applied to the auxiliary dipole velocities. We find that the inertial EL/SCF (iEL/SCF) method provides superior energy conservation with less stringent convergence thresholds and a correspondingly small number of SCF cycles, to reproduce all properties of the polarization model in the NVT and NVE ensembles accurately. Our iEL/SCF approach is a clear improvement over standard SCF approaches to classical mutual induction calculations and would be worth investigating for application to ab initio molecular dynamics as well.
Graybill, George
2007-01-01
Forces are at work all around us. Discover what a force is, and different kinds of forces that work on contact and at a distance. We use simple language and vocabulary to make this invisible world easy for students to ""see"" and understand. Examine how forces ""add up"" to create the total force on an object, and reinforce concepts and extend learning with sample problems.
Accurate classical short-range forces for the study of collision cascades in Fe-Ni-Cr
Béland, Laurent Karim; Tamm, Artur; Mu, Sai; Samolyuk, German D.; Osetsky, Yuri N.; Aabloo, Alvo; Klintenberg, Mattias; Caro, Alfredo; Stoller, Roger E.
2017-10-01
The predictive power of a classical molecular dynamics simulation is largely determined by the physical validity of its underlying empirical potential. In the case of high-energy collision cascades, it was recently shown that correctly modeling interactions at short distances is necessary to accurately predict primary damage production. An ab initio based framework is introduced for modifying an existing embedded-atom method FeNiCr potential to handle these short-range interactions. Density functional theory is used to calculate the energetics of two atoms approaching each other, embedded in the alloy, and to calculate the equation of state of the alloy as it is compressed. The pairwise terms and the embedding terms of the potential are modified in accordance with the ab initio results. Using this reparametrized potential, collision cascades are performed in Ni50Fe50, Ni80Cr20 and Ni33Fe33Cr33. The simulations reveal that alloying Ni and NiCr to Fe reduces primary damage production, in agreement with some previous calculations. Alloying Ni and NiFe to Cr does not reduce primary damage production, in contradiction with previous calculations.
Kates, Ronald E.; Rosenblum, Arnold
1982-05-01
This paper compares the mechanical energy losses due to electromagnetic radiation reaction on a two-particle, slow-motion system, as calculated from (1) the method of matched asymptotic expansions and (2) the Lorentz-Dirac equation, which assumes point sources. The matching derivation of the preceding paper avoided the assumption of a δ-function source by using Reissner-Nordström matching zones. Despite the differing mathematical assumptions of the two methods, their results are in agreement with each other and with the electromagnetic-field energy losses calculated by the evaluation of flux integrals. Our purpose is eventually to analyze Rosenblum's use of point sources as a possible cause of disagreement between the analogous calculations of gravitational radiation on a slow-motion system of two bodies. We begin with the simpler electromagnetic problem.
Force-Field Prediction of Materials Properties in Metal-Organic Frameworks
2016-01-01
In this work, MOF bulk properties are evaluated and compared using several force fields on several well-studied MOFs, including IRMOF-1 (MOF-5), IRMOF-10, HKUST-1, and UiO-66. It is found that, surprisingly, UFF and DREIDING provide good values for the bulk modulus and linear thermal expansion coefficients for these materials, excluding those that they are not parametrized for. Force fields developed specifically for MOFs including UFF4MOF, BTW-FF, and the DWES force field are also found to provide accurate values for these materials’ properties. While we find that each force field offers a moderately good picture of these properties, noticeable deviations can be observed when looking at properties sensitive to framework vibrational modes. This observation is more pronounced upon the introduction of framework charges. PMID:28008758
Global optimization of parameters in the reactive force field ReaxFF for SiOH.
Larsson, Henrik R; van Duin, Adri C T; Hartke, Bernd
2013-09-30
We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to SiOH data, using an in-house GA code that is parallelized across reference data items via the message-passing interface (MPI). Details of GA tuning turn-ed out to be far less important for global optimization efficiency than using suitable ranges within which the parameters are varied. To establish these ranges, either prior knowledge can be used or successive stages of GA optimizations, each building upon the best parameter vectors and ranges found in the previous stage. We have finally arrive-ed at optimized force fields with smaller error measures than those published previously. Hence, this optimization approach will contribute to converting force-field fitting from a specialist task to an everyday commodity, even for the more difficult case of reactive force fields.
The Rotational Spectrum and Anharmonic Force Field of Chlorine Dioxide, OClO
Muller, Holger S. P.; Sorensen, G.; Birk, Manfred; Friedl, Randy R.
1997-01-01
The ground state rotational and quartic centrifugal distortion constants, their vibrational changes, and the sextic centrifugal distortion constants were used in a calculation of the quartic force field together with data from infrared studies.
Additional force field in cooling process of cellular Al alloy
Institute of Scientific and Technical Information of China (English)
郑明军; 何德坪; 戴戈
2002-01-01
The foaming process of Al alloy is similar to that of Al, but there is a solid-liquid state zone in the solidification process of cellular Al alloy which does not exist in the case of Al. In the unidirectional solidification of cellular Al alloy, the proportion of the solid phase gradually reduces from the solid front to the liquid front. This will introduce a force and result in a serious quick shrinkage. By the mathematic and physical mode, the solidification of the cellular Al alloy is studied. The data measured by experiment are close to the result calculated by the mode. This kind of shrinkage can be solved by suitable cooling method in appropriate growth stage. The compressive strength of the cellular Al alloy made by this way is 40% higher than that of cellular Al.
A combined near field optical and force microscope
Moers, M.H.P.; Tack, R.G.; Hulst, van N.F.; Bölger, B.
1993-01-01
Scanning near field optical microscopy (SNOM) is the optical alternative of the scanning probe microscopical techniques which enables a lateral resolution down to about 10 nm, unlimited by diffraction. Moreover, the potential of non- destructive imaging of chemical and biological samples with nanome
Mendoza, Susana; Correa-Giron, Pablo; Aguilera, Edgar; Colmenares, Germán; Torres, Oscar; Cruz, Tonatiuh; Romero, Andres; Hernandez-Baumgarten, Eliseo; Ciprián, Abel
2007-10-10
Twenty-nine classical swine fever virus (CSFv) strains were grown in the PK15 or SK6 cell lines. Antigenic differentiation studies were performed using monoclonal antibodies (McAbs), produced at Lelystad (CDI-DLO), The Netherlands. The monoclonals which were classified numerically as monoclonals 2-13. Epitope map patterns that resulted from the reactivity with McAbs were found to be unrelated to the pathogenicity of the viruses studied. Antigenic determinants were recognized by McAbs 5 and 8, were not detected in some Mexican strains; however, sites for McAb 6 were absent in all strains. The PAV-250 vaccine strain was recognized by all MAbs, except by MAb 6. Furthermore, the Chinese C-S vaccine strain was found to be very similar to the GPE(-) vaccine. None of the studied Mexican vaccines or field strains was found to be similar to the PAV-250 vaccine strain.
Institute of Scientific and Technical Information of China (English)
WANG De-Hua; LIN Sheng-Lu
2004-01-01
@@ We show how to extract the closed orbits from the quantum spectra data. According to the closed orbit theory,each closed orbit produces a sharp peak in the recurrence spectra of a non-hydrogenic atom in parallel electric and magnetic fields. For a given initial state, closed-orbit theory gives the dependence of this recurrence amplitude on the initial angle of an orbit. By comparing the recurrence amplitude for different initial states, we can determine the initial angles of the closed classical orbits from the quantum recurrence spectra. Therefore, by integrating the Hamiltonian motion equations, we can obtain the closed orbits directly. This method can also be used to extract the closed orbits from the experimental data.
Wrochna, Michał
2014-01-01
We investigate linearized gauge theories on globally hyperbolic spacetimes in the BRST formalism. A consistent definition of the classical phase space and of its Cauchy surface analogue is proposed. We prove it is isomorphic to the phase space in the subsidiary condition approach of Hack and Schenkel in the case of Maxwell, Yang-Mills, and Rarita-Schwinger fields. Defining Hadamard states in the BRST formalism in a standard way, their existence in the Maxwell and Yang-Mills case is concluded from known results in the subsidiary condition (or Gupta-Bleuler) formalism. Within our framework, we also formulate criteria for non-degeneracy of the phase space in terms of BRST cohomology and discuss special cases. These include an example in the Yang-Mills case, where degeneracy is not related to a non-trivial topology of the Cauchy surface.
Mukherjee, Sudip; Rajak, Atanu; Chakrabarti, Bikas K.
2015-10-01
We study the critical behavior of the Sherrington-Kirkpatrick model in transverse field (at finite temperature) using Monte Carlo simulation and exact diagonalization (at zero temperature). We determine the phase diagram of the model by estimating the Binder cumulant. We also determine the correlation length exponent from the collapse of the scaled data. Our numerical studies here indicate that critical Binder cumulant (indicating the universality class of the transition behavior) and the correlation length exponent cross over from their "classical" to "quantum" values at a finite temperature (unlike the cases of pure systems, where such crossovers occur at zero temperature). We propose a qualitative argument supporting such an observation, employing a simple tunneling picture.
Bartelmann, Matthias; Berg, Daniel; Kozlikin, Elena; Lilow, Robert; Viermann, Celia
2014-01-01
We calculate the power spectrum of density fluctuations in the statistical non-equilibrium field theory for classical, microscopic degrees of freedom to first order in the interaction potential. We specialise our result to cosmology by choosing appropriate initial conditions and propagators and show that the non-linear growth of the density power spectrum found in numerical simulations of cosmic structure evolution is reproduced well to redshift zero and for arbitrary wave numbers. The main difference of our approach to ordinary cosmological perturbation theory is that we do not perturb a dynamical equation for the density contrast. Rather, we transport the initial phase-space distribution of a canonical particle ensemble forward in time and extract any collective information from it at the time needed. Since even small perturbations of particle trajectories can lead to large fluctuations in density, our approach allows to reach high density contrast already at first order in the perturbations of the particle...
On the Force-Freeness of the Photospheric Sunspot Magnetic Fields as Observed from Hinode (SOT/SP)
Tiwari, Sanjiv Kumar
2011-01-01
A magnetic field is force-free if there is no interaction between the magnetic field and plasma in surrounding atmosphere i.e., electric currents are aligned with the magnetic field, giving rise to zero Lorentz force. Computation of various magnetic parameters such as magnetic energy, gradient of twist of sunspot fields and any kind of extrapolations, heavily hinge on the force-free approximation of the photospheric sunspot magnetic fields. Thus it is important to inspect the force-freeness of sunspot fields. The force-freeness of sunspot magnetic fields has been examined earlier by some researchers ending with incoherent results. Accurate photospheric vector field measurements with high spatial resolution are required to inspect the force-free nature of sunspots. We use several such vector magnetograms obtained from the Solar Optical Telescope/Spectro-Polarimeter aboard the Hinode. Both necessary and sufficient conditions for force-freeness are examined by checking global and local nature of magnetic forces ...
MATCH: an atom-typing toolset for molecular mechanics force fields.
Yesselman, Joseph D; Price, Daniel J; Knight, Jennifer L; Brooks, Charles L
2012-01-15
We introduce a toolset of program libraries collectively titled multipurpose atom-typer for CHARMM (MATCH) 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 of 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 are 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 this 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 charge 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 general force field (Vanommeslaeghe, et al., J Comput Chem 2010, 31, 671), one million molecules from the PubChem database of small molecules are typed, parameterized, and minimized.
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.
Malde, Alpeshkumar K; Zuo, Le; Breeze, Matthew; Stroet, Martin; Poger, David; Nair, Pramod C; Oostenbrink, Chris; Mark, Alan E
2011-12-13
The Automated force field Topology Builder (ATB, http://compbio.biosci.uq.edu.au/atb ) is a Web-accessible server that can provide topologies and parameters for a wide range of molecules appropriate for use in molecular simulations, computational drug design, and X-ray refinement. The ATB has three primary functions: (1) to act as a repository for molecules that have been parametrized as part of the GROMOS family of force fields, (2) to act as a repository for pre-equilibrated systems for use as starting configurations in molecular dynamics simulations (solvent mixtures, lipid systems pre-equilibrated to adopt a specific phase, etc.), and (3) to generate force field descriptions of novel molecules compatible with the GROMOS family of force fields in a variety of formats (GROMOS, GROMACS, and CNS). Force field descriptions of novel molecules are derived using a multistep process in which results from quantum mechanical (QM) calculations are combined with a knowledge-based approach to ensure compatibility (as far as possible) with a specific parameter set of the GROMOS force field. The ATB has several unique features: (1) It requires that the user stipulate the protonation and tautomeric states of the molecule. (2) The symmetry of the molecule is analyzed to ensure that equivalent atoms are assigned identical parameters. (3) Charge groups are assigned automatically. (4) Where the assignment of a given parameter is ambiguous, a range of possible alternatives is provided. The ATB also provides several validation tools to assist the user to assess the degree to which the topology generated may be appropriate for a given task. In addition to detailing the steps involved in generating a force field topology compatible with a specific GROMOS parameter set (GROMOS 53A6), the challenges involved in the automatic generation of force field parameters for atomic simulations in general are discussed.
Adaptation of multi-joint balance coordination to whole body force fields
Engelhart, Denise; Schouten, Alfred; Aarts, Ronald; Pasma, J.; Meskers, Carel; Maier, Andrea; Kooij, van der, Marieke
2014-01-01
Background and aim: The ankles and the hips play an important role in standing balance. Multi-joint coordination adapts with task, the magnitude and type of disturbance [1]. Arm studies show that postural responses are highly dependent on externally applied force fields [2]. Our aim is to study how multi-joint postural responses in standing depend on such force fields, using closed loop system identification techniques (CLSIT) where two disturbances are applied [3]. This offers knowledge abou...
Gravitational self-force in nonvacuum spacetimes: An effective field theory derivation
Zimmerman, Peter
2015-09-01
In this paper we investigate the motion of small compact objects in nonvacuum spacetimes using methods from effective field theory in curved spacetime. Although a vacuum formulation is sufficient in many astrophysical contexts, there are applications such as the role of the self-force in enforcing cosmic censorship in the context of the overcharging problem, which necessitate an extension into the nonvacuum regime. The defining feature of the self-force problem in nonvacuum spacetimes is the coupling between gravitational and nongravitational field perturbations. The formulation of the self-force problem for nonvacuum spacetimes was recently provided in simultaneous papers by Zimmerman and Poisson [Gravitational self-force in nonvacuum spacetimes, Phys. Rev. D 90, 084030 (2014)] and Linz, Friedmann, and Wiseman [Combined gravitational and electromagnetic self-force on charged particles in electrovac spacetimes, Phys. Rev. D 90, 084031 (2014)]. Here we distinguish ourselves by working with the effective action rather than the field equations. The formalism utilizes the multi-index notation developed by Zimmerman and Poisson [Gravitational self-force in nonvacuum spacetimes, Phys. Rev. D 90, 084030 (2014) to accommodate the coupling between the different fields. Using dimensional regularization, we arrive at a finite expression for the local self-force expressed in terms of multi-index quantities evaluated in the background spacetime. We then apply the formalism to compute the coupled gravitational self-force in two explicit cases. First, we calculate the self-force on a massive particle possessing scalar charge and moving in a scalarvac spacetime. We then derive an expression for the self-force on an electrically charged, massive particle moving in an electrovac spacetime. In both cases, the force is expressed as a sum of local terms involving tensors defined in the background spacetime and evaluated at the current position of the particle, as well as tail integrals
Scalar field self-force effects on a particle orbiting a Reissner-Nordstrom black hole
Bini, Donato; Geralico, Andrea
2016-01-01
Scalar field self-force effects on a scalar charge orbiting a Reissner-Nordstr\\"om black hole are investigated. The scalar wave equation is solved analytically in a post-Newtonian framework, and the solution is used to compute the self-field as well as the components of the self-force at the particle's location up to 7.5 post-Newtonian order. The energy fluxes radiated to infinity and down the hole are also evaluated. Comparison with previous numerical results in the Schwarzschild case shows a good agreement in both strong-field and weak-field regimes.
Particle on a torus knot: Constrained dynamics and semi-classical quantization in a magnetic field
Das, Praloy; Pramanik, Souvik; Ghosh, Subir
2016-11-01
Kinematics and dynamics of a particle moving on a torus knot poses an interesting problem as a constrained system. In the first part of the paper we have derived the modified symplectic structure or Dirac brackets of the above model in Dirac's Hamiltonian framework, both in toroidal and Cartesian coordinate systems. This algebra has been used to study the dynamics, in particular small fluctuations in motion around a specific torus. The spatial symmetries of the system have also been studied. In the second part of the paper we have considered the quantum theory of a charge moving in a torus knot in the presence of a uniform magnetic field along the axis of the torus in a semiclassical quantization framework. We exploit the Einstein-Brillouin-Keller (EBK) scheme of quantization that is appropriate for multidimensional systems. Embedding of the knot on a specific torus is inherently two dimensional that gives rise to two quantization conditions. This shows that although the system, after imposing the knot condition reduces to a one dimensional system, even then it has manifested non-planar features which shows up again in the study of fractional angular momentum. Finally we compare the results obtained from EBK (multi-dimensional) and Bohr-Sommerfeld (single dimensional) schemes. The energy levels and fractional spin depend on the torus knot parameters that specifies its non-planar features. Interestingly, we show that there can be non-planar corrections to the planar anyon-like fractional spin.
Archer, Andrew J.; Chacko, Blesson; Evans, Robert
2017-07-01
In classical density functional theory (DFT), the part of the Helmholtz free energy functional arising from attractive inter-particle interactions is often treated in a mean-field or van der Waals approximation. On the face of it, this is a somewhat crude treatment as the resulting functional generates the simple random phase approximation (RPA) for the bulk fluid pair direct correlation function. We explain why using standard mean-field DFT to describe inhomogeneous fluid structure and thermodynamics is more accurate than one might expect based on this observation. By considering the pair correlation function g(x) and structure factor S(k) of a one-dimensional model fluid, for which exact results are available, we show that the mean-field DFT, employed within the test-particle procedure, yields results much superior to those from the RPA closure of the bulk Ornstein-Zernike equation. We argue that one should not judge the quality of a DFT based solely on the approximation it generates for the bulk pair direct correlation function.
Pyzer-Knapp, Edward O.; Thompson, Hugh P. G.; Day, Graeme M.
2016-01-01
We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%. PMID:27484370
The Self-Force Problem: Local Behaviour of the Detweiler-Whiting Singular Field
Heffernan, Anna
2014-01-01
The growing reality of gravitational wave astronomy is giving age-old problems a new lease of life; one such problem is that of the self-force. A charged or massive particle moving in a curved background space-time produces a field that affects its motion, pushing it off its expected geodesic. This self-field gives rise to a so-called self-force acting on the particle. In modelling this motion, the self-force approach uses a perturbative expansion in the mass ratio. One of the most interesting sources of gravitational waves are extreme mass ratio inspirals - systems perfectly suited to self-force modelling. One of the key problems within the self-force model is the divergence of the field at the particle. To resolve this, the field is split into a singular component and a smooth regular field. This regular-singular split, introduced by Detweiler and Whiting, is used in most modern self-force calculations. In this thesis, we derive high-order expansions of the Detweiler-Whiting singular field, and use these to...
Fang, Hanjun; Kamakoti, Preeti; Ravikovitch, Peter I; Aronson, Matthew; Paur, Charanjit; Sholl, David S
2013-08-21
The development of accurate force fields is vital for predicting adsorption in porous materials. Previously, we introduced a first principles-based transferable force field for CO2 adsorption in siliceous zeolites (Fang et al., J. Phys. Chem. C, 2012, 116, 10692). In this study, we extend our approach to CO2 adsorption in cationic zeolites which possess more complex structures. Na-exchanged zeolites are chosen for demonstrating the approach. These methods account for several structural complexities including Al distribution, cation positions and cation mobility, all of which are important for predicting adsorption. The simulation results are validated with high-resolution experimental measurements of isotherms and microcalorimetric heats of adsorption on well-characterized materials. The choice of first-principles method has a significant influence on the ability of force fields to accurately describe CO2-zeolite interactions. The PBE-D2 derived force field, which performed well for CO2 adsorption in siliceous zeolites, does not do so for Na-exchanged zeolites; the PBE-D2 method overestimates CO2 adsorption energies on multi-cation sites that are common in cationic zeolites with low Si/Al ratios. In contrast, a force field derived from the DFT/CC method performed well. Agreement was obtained between simulation and experiment not only for LTA-4A on which the force field fitting is based, but for other two common adsorbents, NaX and NaY.
A transferable force field for CdS-CdSe-PbS-PbSe solid systems.
Fan, Zhaochuan; Koster, Rik S; Wang, Shuaiwei; Fang, Changming; Yalcin, Anil O; Tichelaar, Frans D; Zandbergen, Henny W; van Huis, Marijn A; Vlugt, Thijs J H
2014-12-28
A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and CdS, and provide detailed information on the validation of this force field. The parameterization combines Bader charge analysis, empirical fitting, and ab initio energy surface fitting. When compared with experimental data and density functional theory calculations, it is shown that a wide range of physical properties of bulk PbS, PbSe, CdS, CdSe, and their mixed phases can be accurately reproduced using this force field. The choice of functional forms and parameterization strategy is demonstrated to be rational and effective. This transferable force field can be used in various studies on II-VI and IV-VI semiconductor materials consisting of CdS, CdSe, PbS, and PbSe. Here, we demonstrate the applicability of the force field model by molecular dynamics simulations whereby transformations are initiated by cation exchange.
Satoh, Nobuo; Kobayashi, Kei; Matsushige, Kazumi; Yamada, Hirofumi
2017-08-01
We demonstrated near-field light detection using a non contact-mode atomic force microscope (nc-AFM). This system obtains molecular-level resolution by reducing noise in the displacement detection of a Si cantilever. The Si cantilever probe tip was brought close to a glass with a patterned chromium film on a dove prism. The backside of the prism was irradiated by an intensity-modulated laser light to create an evanescent field at the glass surface. We obtained a near-field optical image of the chromium-patterned glass by detecting the amplitude modulation induced by the near-field light while the tip-sample distance was regulated by the frequency modulation method under atmospheric conditions.
Quantum force of nanomagnets loosely fastened to the matrix in a magnetic field gradient
Kim, Gwang-Hee
2016-11-01
We study nanomagnets that exhibit quantum forces, but are not firmly fixed to the substrate. The Hamiltonian of a rotating spin system is derived in the presence of a microwave field and a transverse field gradient, and analytic expressions for the forces are obtained. We show that the period of the oscillating force depends upon the coupling constant of the system to the matrix and the total angular momentum, and we discuss the conditions under which they can be observed within the framework of experimentally controllable parameters.
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Energy Technology Data Exchange (ETDEWEB)
Schoenbauer, Ben [NorthernSTAR, St. Paul, MN (United States); Bohac, Dave [NorthernSTAR, St. Paul, MN (United States); McAlpine, Jack [NorthernSTAR, St. Paul, MN (United States); Hewett, Martha [NorthernSTAR, St. Paul, MN (United States)
2017-06-01
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called "combi" systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
Retrofitting Forced Air Combi Systems: A Cold Climate Field Assessment
Energy Technology Data Exchange (ETDEWEB)
Schoenbauer, Ben [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Bohac, Dave [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; McAlpine, Jake [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership; Hewett, Martha [Univ. of Minnesota, St. Paul, MN (United States). NorthernSTAR Building America Partnership
2017-06-23
This project analyzed combined condensing water heaters or boilers and hydronic air coils to provide high efficiency domestic hot water (DHW) and forced air space heating. Called 'combi' systems, they provided similar space and water heating performance less expensively than installing two condensing appliances. The system's installed costs were cheaper than installing a condensing furnace and either a condensing tankless or condensing storage water heater. However, combi costs must mature and be reduced before they are competitive with a condensing furnace and power vented water heater (energy factor of 0.60). Better insulation and tighter envelopes are reducing space heating loads for new and existing homes. For many homes, decreased space heating loads make it possible for both space and domestic water heating loads to be provided with a single heating plant. These systems can also eliminate safety issues associated with natural draft appliances through the use of one common sealed combustion vent. The combined space and water heating approach was not a new idea. Past systems have used non-condensing heating plants, which limited their usefulness in climates with high heating loads. Previous laboratory work (Schoenbauer et al. 2012a) showed that proper installation was necessary to achieve condensing with high efficiency appliances. Careful consideration was paid to proper system sizing and minimizing the water temperature returning from the air handling unit to facilitate condensing operation.
Directory of Open Access Journals (Sweden)
Rajić Branislav
2013-01-01
Full Text Available Background: The aim of this study is to verify the effects of the combined and classic training of different isometric rates of force development (RFD parameters of legs. Materials and Methods: Three groups of female athletes was tested: Experimental group (N = 12, classically trained group (N = 11, and control group (N = 20 of athletes. The isometric "standing leg extension" and "Rise on Toes" tests were conducted to evaluate the maximal force, time necessary time to reach it and the RFD analyzed at 100 ms, 180 ms, 250 ms from the onset, and 50-100% of its maximal result. Results: The maximal RFD of legs and calves are dominant explosive parameters. Special training enhanced the RFD of calves of GROUP SPEC at 100 ms (P = 0.05, at 180 ms (P = 0.039, at 250 ms (P = 0.039, at 50% of the F max (P = 0.031 and the F max (P = 0.05. Domination of GROUP SPEC toward GROUP CLASS and GROUP CONTROL is in case of legs at 100 ms (P = 0.04; at 180 ms (P = 0.04; at 250 ms (P = 0.00; at 50% of the F max (P = 0.01 and at the F max (P = 0.00; in case of calves at 100 ms (P = 0.07; 180 ms (P = 0.001; at 250 ms (P = 0.00; at 50% of the F max (P = 0.00 and at F max (P = 0.000. Conclusion: Dominant explosive factors are maximal RFD of leg extensors and calves, and legs at 250ms. Specific training enhanced explosiveness of calves of GROUP SPEC general and partial domination of GROUP SPEC by 87% over GROUP CLASS , and 35% over GROUP CONTROL .
Vibrational analysis of ferrocyanide complex ion based on density functional force field
Energy Technology Data Exchange (ETDEWEB)
Park, Sun Kyung; Lee, Choong Keun; Lee, Nam Soo [Chungbuk National Univ., Cheongju (Korea, Republic of); Lee, Sang Ho [The University of Michigan, Ann Arbor (United States)
2002-02-01
Vibrational properties of ferrocyanide complex ion, [Fe(CN){sub 6}]{sup 4-}, have been studied based on the force constants obtained from the density functional calculations at B3LYP/6-31G level by means of the normal mode analysis using new bond angle and linear angle internal coordinates recently developed. Vibrations of ferrocyanide were manipulated by twenty-three symmetry force constants. The angled bending deformations of C-Fe-C, the linear bending deformations of Fe-C{identical_to}N and the stretching vibrations of Fe-C have been quantitatively assigned to the calculated frequencies. The force constants in the internal coordinates employed in the modified Urey-Bradley type potential were evaluated on the density functional force field applied, and better interaction force constants in the internal coordinates have been proposed. The valence force constants in the general quadratic valence force field were also given. The stretch-stretch interaction and stretch-bending interaction constants are not sensitive to the geometrical displacement in the valence force field.
Investigation of Multiscale Non-equilibrium Flow Dynamics Under External Force Field
Xiao, Tianbai
2016-01-01
The multiple scale non-equilibrium gaseous flow behavior under external force field is investigated. Both theoretical analysis based on the kinetic model equation and numerical study are presented to demonstrate the dynamic effect of external force on the flow evolution, especially on the non-equilibrium heat flux. The current numerical experiment is based on the well-balanced unified gas-kinetic scheme (UGKS), which presents accurate solutions in the whole flow regime from the continuum Navier-Stokes solution to the transition and free molecular ones. The heat conduction in the non-equilibrium regime due to the external forcing term is quantitatively investigated. In the lid-driven cavity flow study, due to the external force field the density distribution inside cavity gets stratified and a multiscale non-equilibrium flow transport appears in a single gas dynamic system. With the increment of external forcing term, the flow topological structure changes dramatically, and the temperature gradient, shearing s...
Photonic forces in the near field of statistically homogeneous fluctuating sources
Aunon, Juan Miguel
2012-01-01
Electromagnetic sources, as e.g. lasers, antennas, diffusers or thermal sources, produce a wavefield that interacts with objects to transfer them its momentum. We show that the photonic force exerted on a small particle in the near field of a planar statistically homogeneous fluctuating source uniquely depends and acts along the coordinate perpendicular to its surface. The gradient part of this force is contributed by only the evanescent components of the emitted field, its sign being opposite to that of the real part of the particle polarizability. The non-conservative force part is uniquely due to the propagating components, being repulsive and constant. Also, the source coherence length adds a degree of freedom since it largely affects these forces. The excitation of plasmons in the source surface drastically enhances the gradient force. Hence, partially coherent wavefields from fluctuating sources constitute new concepts for particle manipulation at the subwavelength scale
Institute of Scientific and Technical Information of China (English)
WANG De-Hua
2010-01-01
@@ In a paper published by us,[1] we studied how to extract the closed orbit of the non-hydrogenic atom in parallel electric and magnetic fields. However, there was another paper published in 1996 by Courtney,[2] which studied the initial conditions of closed classical orbits from quantum spectra of hydrogen atom in magnetic field.
Yokoyama, Sho; Matsui, Tsubasa S; Deguchi, Shinji
2017-01-22
Physical forces play crucial roles in coordinating collective migration of epithelial cells, but details of such force-related phenomena remain unclear partly due to the lack of robust methodologies to probe the underlying force fields. Here we develop a method for fabricating silicone substrates that detect cellular traction forces with a high sensitivity. Specifically, a silicone elastomer is exposed to oxygen plasma under heating. Removal of the heat shrinks the substrate so as to reduce its critical buckling strain in a spatially uniform manner. Thus, even small cellular traction forces can be visualized as micro-wrinkles that are reversibly emerged on the substrate in a direction orthogonal to the applied forces. Using this technique, we show that so-called leader cells in MDCK-II cell clusters exert significant magnitudes of traction forces distinct from those of follower cells. We reveal that the direction of traction forces is highly correlated with the long axis of the local, individual cells within clusters. These results suggest that the force fields in collective migration of MDCK-II cells are predominantly determined locally at individual cell scale rather than globally at the whole cell cluster scale. Copyright © 2016 Elsevier Inc. All rights reserved.
From quantum to classical instability in relativistic stars
Landulfo, André G S; Matsas, George E A; Vanzella, Daniel A T
2014-01-01
It has been shown that gravitational fields produced by realistic classical-matter distributions can force quantum vacuum fluctuations of some nonminimally coupled free scalar fields to undergo a phase of exponential growth. The consequences of this unstable phase to the background spacetime have not been addressed so far due to known difficulties concerning backreaction in semiclassical gravity. It seems reasonable to believe, however, that the quantum fluctuations will "classicalize" when they become large enough, after which backreaction can be treated in the general-relativistic context. Here we investigate the emergence of a classical regime out of the quantum field evolution during the unstable phase. By studying the appearance of classical correlations and loss of quantum coherence, we show that by the time backreaction becomes important the system already behaves classically. Consequently, the gravity-induced vacuum instability will naturally lead to initial conditions for the eventual classical descr...
reaxFF Reactive Force Field for Disulfide Mechanochemistry, Fitted to Multireference ab Initio Data.
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.
Smith, William R.; Jirsák, Jan; Nezbeda, Ivo; Qi, Weikai
2017-07-01
The calculation of caloric properties such as heat capacity, Joule-Thomson coefficients, and the speed of sound by classical force-field-based molecular simulation methodology has received scant attention in the literature, particularly for systems composed of complex molecules whose force fields (FFs) are characterized by a combination of intramolecular and intermolecular terms. The calculation of a thermodynamic property for a system whose molecules are described by such a FF involves the calculation of the residual property prior to its addition to the corresponding ideal-gas property, the latter of which is separately calculated, either using thermochemical compilations or nowadays accurate quantum mechanical calculations. Although the simulation of a volumetric residual property proceeds by simply replacing the intermolecular FF in the rigid molecule case by the total (intramolecular plus intermolecular) FF, this is not the case for a caloric property. We describe the correct methodology required to perform such calculations and illustrate it in this paper for the case of the internal energy and the enthalpy and their corresponding molar heat capacities. We provide numerical results for cP, one of the most important caloric properties. We also consider approximations to the correct calculation procedure previously used in the literature and illustrate their consequences for the examples of the relatively simple molecule 2-propanol, CH3CH(OH)CH3, and for the more complex molecule monoethanolamine, HO(CH2)2NH2, an important fluid used in carbon capture.
Chaos in effective classical and quantum dynamics
Casetti, L; Modugno, M; Casetti, Lapo; Gatto, Raoul; Modugno, Michele
1998-01-01
We investigate the dynamics of classical and quantum N-component phi^4 oscillators in presence of an external field. In the large N limit the effective dynamics is described by two-degree-of-freedom classical Hamiltonian systems. In the classical model we observe chaotic orbits for any value of the external field, while in the quantum case chaos is strongly suppressed. A simple explanation of this behaviour is found in the change in the structure of the orbits induced by quantum corrections. Consistently with Heisenberg's principle, quantum fluctuations are forced away from zero, removing in the effective quantum dynamics a hyperbolic fixed point that is a major source of chaos in the classical model.
Generation of magnetic fields by the ponderomotive force of electromagnetic waves in dense plasmas
Shukla, P K; Shukla, Nitin; Stenflo, Lennart
2010-01-01
We show that the non-stationary ponderomotive force of a, large-amplitude electromagnetic move in a very dense quantum plasma wall streaming degenerate electrons can spontaneously create d.c. magnetic fields. The present result can account for the seed magnetic fields in compact astrophysical objects and in the next-generation intense laser-solid density, plasma interaction experiments.
Study of the leakage field of magnetic force microscopy thin-film tips using electron holography
Frost, B.G.; Hulst, van N.F.; Lunedei, E.; Matteucci, G.; Rikkers, E.
1996-01-01
Electron holography is applied for the study of the leakage field of thin-film ferromagnetic tips used as probes in magnetic force microscopy. We used commercially available pyramidal tips covered on one face with a thin NiCo film, which were then placed in a high external magnetic field directed
Zheng, Suqing; Tang, Qing; He, Jian; Du, Shiyu; Xu, Shaofang; Wang, Chaojie; Xu, Yong; Lin, Fu
2016-04-25
Force fields are fundamental to molecular dynamics simulations. However, the incompleteness of force field parameters has been a long-standing problem, especially for metal-related systems. In our previous work, we adopted the Seminario method based on the Hessian matrix to systematically derive the zinc-related force field parameters for AMBER. In this work, in order to further simplify the whole protocol, we have implemented a user-friendly Visual Force Field Derivation Toolkit (VFFDT) to derive the force field parameters via simply clicking on the bond or angle in the 3D viewer, and we have further extended our previous program to support the Hessian matrix output from a variety of quantum mechanics (QM) packages, including Gaussian 03/09, ORCA 3.0, QChem, GAMESS-US, and MOPAC 2009/2012. In this toolkit, a universal VFFDT XYZ file format containing the raw Hessian matrix is available for all of the QM packages, and an instant force field parametrization protocol based on a semiempirical quantum mechanics (SQM) method is introduced. The new function that can automatically obtain the relevant parameters for zinc, copper, iron, etc., which can be exported in AMBER Frcmod format, has been added. Furthermore, our VFFDT program can read and write files in AMBER Prepc, AMBER Frcmod, and AMBER Mol2 format and can also be used to customize, view, copy, and paste the force field parameters in the context of the 3D viewer, which provides utilities complementary to ANTECHAMBER, MCPB, and MCPB.py in the AmberTools.
Hölzl, Christoph; Kibies, Patrick; Imoto, Sho; Frach, Roland; Suladze, Saba; Winter, Roland; Marx, Dominik; Horinek, Dominik; Kast, Stefan M.
2016-04-01
Accurate force fields are one of the major pillars on which successful molecular dynamics simulations of complex biomolecular processes rest. They have been optimized for ambient conditions, whereas high-pressure simulations become increasingly important in pressure perturbation studies, using pressure as an independent thermodynamic variable. Here, we explore the design of non-polarizable force fields tailored to work well in the realm of kilobar pressures - while avoiding complete reparameterization. Our key is to first compute the pressure-induced electronic and structural response of a solute by combining an integral equation approach to include pressure effects on solvent structure with a quantum-chemical treatment of the solute within the embedded cluster reference interaction site model (EC-RISM) framework. Next, the solute's response to compression is taken into account by introducing pressure-dependence into selected parameters of a well-established force field. In our proof-of-principle study, the full machinery is applied to N,N,N-trimethylamine-N-oxide (TMAO) in water being a potent osmolyte that counteracts pressure denaturation. EC-RISM theory is shown to describe well the charge redistribution upon compression of TMAO(aq) to 10 kbar, which is then embodied in force field molecular dynamics by pressure-dependent partial charges. The performance of the high pressure force field is assessed by comparing to experimental and ab initio molecular dynamics data. Beyond its broad usefulness for designing non-polarizable force fields for extreme thermodynamic conditions, a good description of the pressure-response of solutions is highly recommended when constructing and validating polarizable force fields.
Ye, Chang-Qing; Ma, Guang-Tong; Liu, Kun; Wang, Jia-Su
2016-08-01
The superconducting levitation realized by immersing the high-temperature superconductors (HTSs) into nonuniform magnetic field is deemed promising in a wide range of industrial applications such as maglev transportation and kinetic energy storage. Using a well-established electromagnetic model to mathematically describe the HTS, we have developed an efficient scheme that is capable of intelligently and globally optimizing the permanent magnet guideway (PMG) with single or multiple HTSs levitated above for the maglev transportation applications. With maximizing the levitation force as the principal objective, we optimized the dimensions of a Halbach-derived PMG to observe how the field, current and force distribute inside the HTSs when the optimized situation is achieved. Using a pristine PMG as a reference, we have analyzed the critical issues for enhancing the levitation force through comparing the field, current and force distributions between the optimized and pristine PMGs. It was also found that the optimized dimensions of the PMG are highly dependent upon the levitated HTS. Moreover, the guidance force is not always contradictory to the levitation force and may also be enhanced when the levitation force is prescribed to be the principle objective, depending on the configuration of levitation system and lateral displacement.
Ye, Chang-Qing; Ma, Guang-Tong; Liu, Kun; Wang, Jia-Su
2017-01-01
The superconducting levitation realized by immersing the high-temperature superconductors (HTSs) into nonuniform magnetic field is deemed promising in a wide range of industrial applications such as maglev transportation and kinetic energy storage. Using a well-established electromagnetic model to mathematically describe the HTS, we have developed an efficient scheme that is capable of intelligently and globally optimizing the permanent magnet guideway (PMG) with single or multiple HTSs levitated above for the maglev transportation applications. With maximizing the levitation force as the principal objective, we optimized the dimensions of a Halbach-derived PMG to observe how the field, current and force distribute inside the HTSs when the optimized situation is achieved. Using a pristine PMG as a reference, we have analyzed the critical issues for enhancing the levitation force through comparing the field, current and force distributions between the optimized and pristine PMGs. It was also found that the optimized dimensions of the PMG are highly dependent upon the levitated HTS. Moreover, the guidance force is not always contradictory to the levitation force and may also be enhanced when the levitation force is prescribed to be the principle objective, depending on the configuration of levitation system and lateral displacement.
Sheng, Wenbin; Ma, Chunxue; Gu, Wanli
2011-06-01
Based on the steady flow in a tube, a mathematical model has been established for the consideration of centrifuging force field by combining the equations of continuity, conservation of momentum and general energy. Effects of centrifugal field on the filling and solidification are modeled by two accessional terms: centrifugal force and Chorios force. In addition, the transfer of heat by convection is considered to achieve a coupling calculation of velocity field and temperature field. The solution of pressure item is avoided by introducing the stream function ψ(x,y) and the eddy function ξ(x,y). Corresponding difference formats for the simultaneous equations of centrifugal filling, the accessional terms and the solidifying latent heat have been established by the finite difference technique. Furthermore, the centrifugal filling and solidification processes in a horizontal tube are summarized to interpret the mechanism by which internal defects are formed in centrifugal castings.
Gravitational self-force in non-vacuum spacetimes: an effective field theory derivation
Zimmerman, Peter
2015-01-01
In this paper we investigate the motion of small compact objects in non-vacuum spacetimes using methods from effective field theory in curved spacetime. Although a vacuum formulation is sufficient in many astrophysical contexts, there are applications such as the role of the self-force in enforcing cosmic-censorship in the context of the overcharging problem, which necessitate an extension into the non-vacuum regime. The defining feature of the self-force problem in non-vacuum spacetimes is the coupling between gravitational and non-gravitational field perturbations. The formulation of the self-force problem for non-vacuum spacetimes was recently provided in simultaneous papers by Zimmerman and Poisson [1] and Linz, Friedmann, Wiseman [2]. Here we distinguish ourselves by working with the effective action rather than the field equations. The formalism utilizes the multi-index notation developed by Zimmerman and Poisson [1] to accommodate the coupling between the different fields. Using dimensional regularizat...
The classical electromagnetic field
Eyges, Leonard
2010-01-01
This excellent text covers a year's course in advanced theoretical electromagnetism, first introducing theory, then its application. Topics include vectors D and H inside matter, conservation laws for energy, momentum, invariance, form invariance, covariance in special relativity, and more.
Sakae, Yoshitake
2013-01-01
We propose a novel method for refining force-field parameters of protein systems. In this method, the agreement of the secondary-structure stability and instability between the protein conformations obtained by experiments and those obtained by molecular dynamics simulations is used as a criterion for the optimization of force-field parameters. As an example of the applications of the present method, we refined the force-field parameter set of the AMBER ff99SB force field by searching the torsion-energy parameter spaces of $\\psi$ (N-C$^{\\alpha}$-C-N) and $\\zeta$ (C$^{\\beta}$-C$^{\\alpha}$-C-N) of the backbone dihedral angles. We then performed folding simulations of $\\alpha$-helical and $\\beta$-hairpin peptides, using the optimized force field. The results showed that the new force-field parameters gave structures more consistent with the experimental implications than the original AMBER ff99SB force field.
POSSIM: Parameterizing Complete Second-Order Polarizable Force Field for Proteins.
Li, Xinbi; Ponomarev, Sergei Y; Sigalovsky, Daniel L; Cvitkovic, John P; Kaminski, George A
2014-11-11
Previously, we reported development of a fast polarizable force field and software named POSSIM (POlarizable Simulations with Second order Interaction Model). The second-order approximation permits the speed up of the polarizable component of the calculations by ca. an order of magnitude. We have now expanded the POSSIM framework to include a complete polarizable force field for proteins. Most of the parameter fitting was done to high-level quantum mechanical data. Conformational geometries and energies for dipeptides have been reproduced within average errors of ca. 0.5 kcal/mol for energies of the conformers (for the electrostatically neutral residues) and 9.7° for key dihedral angles. We have also validated this force field by running Monte Carlo simulations of collagen-like proteins in water. The resulting geometries were within 0.94 Å root-mean-square deviation (RMSD) from the experimental data. We have performed additional validation by studying conformational properties of three oligopeptides relevant in the context of N-glycoprotein secondary structure. These systems have been previously studied with combined experimental and computational methods, and both POSSIM and benchmark OPLS-AA simulations that we carried out produced geometries within ca. 0.9 Å RMSD of the literature structures. Thus, the performance of POSSIM in reproducing the structures is comparable with that of the widely used OPLS-AA force field. Furthermore, our fitting of the force field parameters for peptides and proteins has been streamlined compared with the previous generation of the complete polarizable force field and relied more on transferability of parameters for nonbonded interactions (including the electrostatic component). The resulting deviations from the quantum mechanical data are similar to those achieved with the previous generation; thus, the technique is robust, and the parameters are transferable. At the same time, the number of parameters used in this work was
Physical Limitations of Empirical Field Models: Force Balance and Plasma Pressure
Energy Technology Data Exchange (ETDEWEB)
Sorin Zaharia; C.Z. Cheng
2002-06-18
In this paper, we study whether the magnetic field of the T96 empirical model can be in force balance with an isotropic plasma pressure distribution. Using the field of T96, we obtain values for the pressure P by solving a Poisson-type equation {del}{sup 2}P = {del} {center_dot} (J x B) in the equatorial plane, and 1-D profiles on the Sun-Earth axis by integrating {del}P = J x B. We work in a flux coordinate system in which the magnetic field is expressed in terms of Euler potentials. Our results lead to the conclusion that the T96 model field cannot be in equilibrium with an isotropic pressure. We also analyze in detail the computation of Birkeland currents using the Vasyliunas relation and the T96 field, which yields unphysical results, again indicating the lack of force balance in the empirical model. The underlying reason for the force imbalance is likely the fact that the derivatives of the least-square fitted model B are not accurate predictions of the actual magnetospheric field derivatives. Finally, we discuss a possible solution to the problem of lack of force balance in empirical field models.
Institute of Scientific and Technical Information of China (English)
Yang Wan-Min; Zhou Lian; Feng Yong; Zhang Ping-Xiang; R. Nicolsky
2004-01-01
The levitation forces under different field cooling states were measured at 77K by changing the field cooling distance 0Zfc between a YBCO bulk and a permanent magnet. It is found that the relationship between the absolute maximum attractive force (Fmaf) and the corresponding gap distance (Zmaf) to Fmaf can be well described by exponential laws as a function of Zfc, which allow us to predict these values according to Zfc. It is also found that the distance between the Z0fa (gap distance corresponding to the zero force) and Zmaf in the ascending process is a constant value, which is closely related to the constant reduction factor of the axial component of flux density along the axial line of the magnet if Zmaf - Z0fa is a constant value. These results are very interesting for fundamental research and helpful in practical designing and applications.
CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules.
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.
Magnetic Helicity of Self-Similar Axisymmetric Force-free Fields
Zhang, Mei; Low, Boon Chye
2012-01-01
In this paper we continue our theoretical studies on addressing what are the possible consequences of magnetic helicity accumulation in the solar corona. Our previous studies suggest that coronal mass ejections (CMEs) are natural products of coronal evolution as a consequence of magnetic helicity accumulation and the triggering of CMEs by surface processes such as flux emergence also have their origin in magnetic helicity accumulation. Here we use the same mathematical approach to study the magnetic helicity of axisymmetric power-law force-free fields, but focus on a family whose surface flux distributions are defined by self-similar force-free fields. The semi-analytical solutions of the axisymmetric self-similar force-free fields enable us to discuss the properties of force-free fields possessing a huge amount of accumulated magnetic helicity. Our study suggests that there may be an absolute upper bound on the total magnetic helicity of all bipolar axisymmetric force-free fields. And with the increase of ac...
Ionic force field optimization based on single-ion and ion-pair solvation properties
Fyta, Maria; Dzubiella, Joachim; Vrbka, Lubos; Netz, Roland R
2009-01-01
Molecular dynamics simulations of ionic solutions depend sensitively on the force fields employed for the ions. To resolve the fine differences between ions of the same valence and roughly similar size and in particular to correctly describe ion-specific effects, it is clear that accurate force fields are necessary. In the past, optimization strategies for ionic force fields either considered single-ion properties (such as the solvation free energy at infinite dilution or the ion-water structure) or ion-pair properties (in the form of ion-ion distribution functions). In this paper we investigate strategies to optimize ionic force fields based on single-ion and ion-pair properties simultaneously. To that end, we simulate five different salt solutions, namely CsCl, KCl, NaI, KF, and CsI, at finite ion concentration. The force fields of these ions are systematically varied under the constraint that the single-ion solvation free energy matches the experimental value, which reduces the two-dimensional $\\{\\sigma,\\e...
Parameterization and optimization of the menthol force field for molecular dynamics simulations.
Jasik, Mateusz; Szefczyk, Borys
2016-10-01
Menthol's various biological properties render it a useful component for medical and cosmetological applications, while its three centers of asymmetry mean that it can be used in a range of organic reactions. Menthol-substituted ionic liquids (ILs) have been found to exhibit promising antimicrobial and antielectrostatic properties, as well as being useful in organic catalysis and biochemical studies. However, so far, a force field designed and validated specifically for the menthol molecule has not been constructed. In the present work, the validation and optimization of force field parameters with regard to the ability to reproduce the macroscopic properties of menthol is presented. The set of optimized potentials for liquid simulations all atom (OPLS-AA) compatible parameters was tested and carefully tuned. The refinement of parameters included fitting of partial atomic charges, optimization of Lennard-Jones parameters, and recalculation of the dihedral angle parameters needed to reproduce quantum energy profiles. To validate the force field, a variety of physicochemical properties were calculated for liquid menthol. Both thermodynamic and kinetic properties were taken into account, including density, surface tension, enthalpy of vaporization, and shear viscosity. The obtained force field was proven to accurately reproduce the properties of the investigated compound while being fully compatible with the OPLS-AA force field.
Force-field parameterization of the galactic cosmic ray spectrum: Validation for Forbush decreases
Usoskin, I. G.; Kovaltsov, G. A.; Adriani, O.; Barbarino, G. C.; Bazilevskaya, G. A.; Bellotti, R.; Boezio, M.; Bogomolov, E. A.; Bongi, M.; Bonvicini, V.; Bottai, S.; Bruno, A.; Cafagna, F.; Campana, D.; Carbone, R.; Carlson, P.; Casolino, M.; Castellini, G.; De Donato, C.; De Santis, C.; De Simone, N.; Di Felice, V.; Formato, V.; Galper, A. M.; Karelin, A. V.; Koldashov, S. V.; Koldobskiy, S.; Krutkov, S. Y.; Kvashnin, A. N.; Leonov, A.; Malakhov, V.; Marcelli, L.; Martucci, M.; Mayorov, A. G.; Menn, W.; Mergé, M.; Mikhailov, V. V.; Mocchiutti, E.; Monaco, A.; Mori, N.; Munini, R.; Osteria, G.; Palma, F.; Panico, B.; Papini, P.; Pearce, M.; Picozza, P.; Pizzolotto, C.; Ricci, M.; Ricciarini, S. B.; Rossetto, L.; Sarkar, R.; Scotti, V.; Simon, M.; Sparvoli, R.; Spillantini, P.; Stozhkov, Y. I.; Vacchi, A.; Vannuccini, E.; Vasilyev, G. I.; Voronov, S. A.; Yurkin, Y. T.; Zampa, G.; Zampa, N.; Zverev, V. G.
2015-06-01
A useful parametrization of the energy spectrum of galactic cosmic rays (GCR) near Earth is offered by the so-called force-field model which describes the shape of the entire spectrum with a single parameter, the modulation potential. While the usefulness of the force-field approximation has been confirmed for regular periods of solar modulation, it was not tested explicitly for disturbed periods, when GCR are locally modulated by strong interplanetary transients. Here we use direct measurements of protons and α -particles performed by the PAMELA space-borne instrument during December 2006, including a major Forbush decrease, in order to directly test the validity of the force-field parameterization. We conclude that (1) The force-field parametrization works very well in describing the energy spectra of protons and α -particles directly measured by PAMELA outside the Earths atmosphere; (2) The energy spectrum of GCR can be well parameterized by the force-field model also during a strong Forbush decrease; (3) The estimate of the GCR modulation parameter, obtained using data from the world-wide neutron monitor network, is in good agreement with the spectra directly measured by PAMELA during the studied interval. This result is obtained on the basis of a single event analysis, more events need to be analyzed.
Dipeptide Aggregation in Aqueous Solution from Fixed Point-Charge Force Fields.
Götz, Andreas W; Bucher, Denis; Lindert, Steffen; McCammon, J Andrew
2014-04-08
The description of aggregation processes with molecular dynamics simulations is a playground for testing biomolecular force fields, including a new generation of force fields that explicitly describe electronic polarization. In this work, we study a system consisting of 50 glycyl-l-alanine (Gly-Ala) dipeptides in solution with 1001 water molecules. Neutron diffraction experiments have shown that at this concentration, Gly-Ala aggregates into large clusters. However, general-purpose force fields in combination with established water models can fail to correctly describe this aggregation process, highlighting important deficiencies in how solute-solute and solute-solvent interactions are parametrized in these force fields. We found that even for the fully polarizable AMOEBA force field, the degree of association is considerably underestimated. Instead, a fixed point-charge approach based on the newly developed IPolQ scheme [Cerutti et al. J. Phys. Chem.2013, 117, 2328] allows for the correct modeling of the dipeptide aggregation in aqueous solution. This result should stimulate interest in novel fitting schemes that aim to improve the description of the solvent polarization effect within both explicitly polarizable and fixed point-charge frameworks.
Unsteady hydrodynamic forces acting on a robotic hand and its flow field.
Takagi, Hideki; Nakashima, Motomu; Ozaki, Takashi; Matsuuchi, Kazuo
2013-07-26
This study aims to clarify the mechanism of generating unsteady hydrodynamic forces acting on a hand during swimming in order to directly measure the forces, pressure distribution, and flow field around the hand by using a robotic arm and particle image velocimetry (PIV). The robotic arm consisted of the trunk, shoulder, upper arm, forearm, and hand, and it was independently computer controllable in five degrees of freedom. The elbow-joint angle of the robotic arm was fixed at 90°, and the arm was moved in semicircles around the shoulder joint in a plane perpendicular to the water surface. Two-component PIV was used for flow visualization around the hand. The data of the forces and pressure acting on the hand were sampled at 200Hz and stored on a PC. When the maximum resultant force acting on the hand was observed, a pair of counter-rotating vortices appeared on the dorsal surface of the hand. A vortex attached to the hand increased the flow velocity, which led to decreased surface pressure, increasing the hydrodynamic forces. This phenomenon is known as the unsteady mechanism of force generation. We found that the drag force was 72% greater and the lift force was 4.8 times greater than the values estimated under steady flow conditions. Therefore, it is presumable that swimmers receive the benefits of this unsteady hydrodynamic force.
Gregg, Watson; Casey, Nancy
2010-01-01
Ocean biogeochemistry models are typically forced by atmospheric and oceanic data derived from reanalysis products. For the NASA Ocean Biogeochemistry Model (NOBM) such reanalysis forcing fields include: surface wind stress, sea surface temperature, ice distributions, shortwave radiation, surface wind speeds and surface atmospheric pressure. Additionally, proper computation of ocean irradiance requires reanalysis products of relative humidity and precipitable water (in addition to aerosol and cloud information which is derived from satellite data). The question posed here is, does the choice of reanalysis products make a difference in the representation of ocean biology and biogeochemistry? NOBM was forced by NCEP and MERRA reanalysis products for the period 2002-2009. We find that in 2009 global distributions and abundances of biological variables (total chlorophyll and nutrients) and carbon (dissolved inorganic and organic carbon and surface pCO2) were similar between the two different forcing fields. Global statistical comparisons with satellite and in situ data also showed negligible differences.
Tadesse, Tilaye; Gosain, S; MacNeice, P; Pevtsov, Alexei A
2013-01-01
The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently there are several modelling techniques being used to calculate three-dimension of the field lines into the solar atmosphere. For the first time, synoptic maps of photospheric vector magnetic field synthesized from Vector Spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. We solve the nonlinear force-free field equations using optimizatio...
Energy Technology Data Exchange (ETDEWEB)
Hassan, Ali Saif M [Department of Physics, University of Amran, Amran (Yemen); Lari, Behzad; Joag, Pramod S, E-mail: alisaif73@gmail.co, E-mail: behzadlari1979@yahoo.co, E-mail: pramod@physics.unipune.ac.i [Department of Physics, University of Pune, Pune 411007 (India)
2010-12-03
We investigate how thermal quantum discord (QD) and classical correlations (CC) of a two-qubit one-dimensional XX Heisenberg chain in thermal equilibrium depend on the temperature of the bath as well as on nonuniform external magnetic fields applied to two qubits and varied separately. We show that the behavior of QD differs in many unexpected ways from the thermal entanglement (EOF). For the nonuniform case (B{sub 1} = -B{sub 2}), we find that QD and CC are equal for all values of (B{sub 1} = -B{sub 2}) and for different temperatures. We show that, in this case, the thermal states of the system belong to a class of mixed states and satisfy certain conditions under which QD and CC are equal. The specification of this class and the corresponding conditions are completely general and apply to any quantum system in a state in this class satisfying these conditions. We further find that the relative contributions of QD and CC can be controlled easily by changing the relative magnitudes of B{sub 1} and B{sub 2}. Finally, we connect our results with the monogamy relations between the EOF, CC and the QD of two qubits and the environment.
Qin, Hong
2016-10-01
Many of the classical particle-field systems in (neutral and nonneutral) plasma physics and accelerator physics become unstable when the system parameters vary. How do these instabilities happen? It turns out, very interestingly, that all conservative systems become unstable by the same mechanism, i.e, the resonance between a positive- and a negative-action modes. And this is the only route that a stable system can become unstable. In this talk, I will use several examples in plasma physics and accelerator physics with finite and infinite degrees of freedom to illustrate the basic physical picture and the rigorous theoretical structure of the process. The features at the transition between stable and unstable regions in the parameter space are the fundamental characteristics of the underlying real Hamiltonian system and complex G-Hamiltonian system. The resonance between a positive- and a negative-action modes at the transition is the Krein collision well-known to mathematicians. Research supported by the U.S. Department of Energy (DE-AC02-09CH11466).
Quantum features derived from the classical model of a bouncer-walker coupled to a zero-point field
Schwabl, H.; Mesa Pascasio, J.; Fussy, S.; Grössing, G.
2012-05-01
In our bouncer-walker model a quantum is a nonequilibrium steady-state maintained by a permanent throughput of energy. Specifically, we consider a "particle" as a bouncer whose oscillations are phase-locked with those of the energy-momentum reservoir of the zero-point field (ZPF), and we combine this with the random-walk model of the walker, again driven by the ZPF. Starting with this classical toy model of the bouncer-walker we were able to derive fundamental elements of quantum theory [1]. Here this toy model is revisited with special emphasis on the mechanism of emergence. Especially the derivation of the total energy hslashωo and the coupling to the ZPF are clarified. For this we make use of a sub-quantum equipartition theorem. It can further be shown that the couplings of both bouncer and walker to the ZPF are identical. Then we follow this path in accordance with Ref. [2], expanding the view from the particle in its rest frame to a particle in motion. The basic features of ballistic diffusion are derived, especially the diffusion constant D, thus providing a missing link between the different approaches of our previous works [1, 2].
Quantum features derived from the classical model of a bouncer-walker coupled to a zero-point field
Schwabl, Herbert; Fussy, Siegfried; Groessing, Gerhard; 10.1088/1742-6596/361/1/012021
2012-01-01
In our bouncer-walker model a quantum is a nonequilibrium steady-state maintained by a permanent throughput of energy. Specifically, we consider a "particle" as a bouncer whose oscillations are phase-locked with those of the energy-momentum reservoir of the zero-point field (ZPF), and we combine this with the random-walk model of the walker, again driven by the ZPF. Starting with this classical toy model of the bouncer-walker we were able to derive fundamental elements of quantum theory. Here this toy model is revisited with special emphasis on the mechanism of emergence. Especially the derivation of the total energy hbar.omega and the coupling to the ZPF are clarified. For this we make use of a sub-quantum equipartition theorem. It can further be shown that the couplings of both bouncer and walker to the ZPF are identical. Then we follow this path in accordance with previous work, expanding the view from the particle in its rest frame to a particle in motion. The basic features of ballistic diffusion are der...
Controlling dispersion forces between small particles with artificially created random light fields
Bruegger, Georges; Scheffold, Frank; Saenz, Juan Jose
2015-01-01
Appropriate combinations of laser beams can be used to trap and manipulate small particles with "optical tweezers" as well as to induce significant "optical binding" forces between particles. These interaction forces are usually strongly anisotropic depending on the interference landscape of the external fields. This is in contrast with the familiar isotropic, translationally invariant, van der Waals and, in general, Casimir-Lifshitz interactions between neutral bodies arising from random electromagnetic waves generated by equilibrium quantum and thermal fluctuations. Here we show, both theoretically and experimentally, that dispersion forces between small colloidal particles can also be induced and controlled using artificially created fluctuating light fields. Using optical tweezers as gauge, we present experimental evidence for the predicted isotropic attractive interactions between dielectric microspheres induced by laser-generated, random light fields. These light induced interactions open a path towards...
Free energy simulations with the AMOEBA polarizable force field and metadynamics on GPU platform.
Peng, Xiangda; Zhang, Yuebin; Chu, Huiying; Li, Guohui
2016-03-05
The free energy calculation library PLUMED has been incorporated into the OpenMM simulation toolkit, with the purpose to perform enhanced sampling MD simulations using the AMOEBA polarizable force field on GPU platform. Two examples, (I) the free energy profile of water pair separation (II) alanine dipeptide dihedral angle free energy surface in explicit solvent, are provided here to demonstrate the accuracy and efficiency of our implementation. The converged free energy profiles could be obtained within an affordable MD simulation time when the AMOEBA polarizable force field is employed. Moreover, the free energy surfaces estimated using the AMOEBA polarizable force field are in agreement with those calculated from experimental data and ab initio methods. Hence, the implementation in this work is reliable and would be utilized to study more complicated biological phenomena in both an accurate and efficient way. © 2015 Wiley Periodicals, Inc.
Wu, Stephen; Angelikopoulos, Panagiotis; Tauriello, Gerardo; Papadimitriou, Costas; Koumoutsakos, Petros
2016-12-28
We propose a hierarchical Bayesian framework to systematically integrate heterogeneous data for the calibration of force fields in Molecular Dynamics (MD) simulations. Our approach enables the fusion of diverse experimental data sets of the physico-chemical properties of a system at different thermodynamic conditions. We demonstrate the value of this framework for the robust calibration of MD force-fields for water using experimental data of its diffusivity, radial distribution function, and density. In order to address the high computational cost associated with the hierarchical Bayesian models, we develop a novel surrogate model based on the empirical interpolation method. Further computational savings are achieved by implementing a highly parallel transitional Markov chain Monte Carlo technique. The present method bypasses possible subjective weightings of the experimental data in identifying MD force-field parameters.
Energy Technology Data Exchange (ETDEWEB)
Miyazaki, T.; Shibayama, A.; Sato, T.; Fujita, T. E-mail: fujita@ipc.akita-u.ac.jp
2002-11-01
In this contribution, the interactive force measurement between 10 nm distance under magnetic field is carried out. Previous measurement of the interactive force is reported by Israelachivili et al. However, its measurement under magnetic field has not been performed. The methodology described in this paper is easier as the distance between two surfaces is not measured optically but dynamically. Therefore, it is different from the previous reported studies. Based on the results of the measurement of the interactive force, the diameter of the particle suspended in a solution under magnetic field is also estimated. Moreover, it may be predictable how the clusters have been formed. The method described will be very useful for new productions based on magnetic fluid.
Yin, Jian; Fenley, Andrew T; Henriksen, Niel M; Gilson, Michael K
2015-08-13
Improving the capability of atomistic computer models to predict the thermodynamics of noncovalent binding is critical for successful structure-based drug design, and the accuracy of such calculations remains limited by nonoptimal force field parameters. Ideally, one would incorporate protein-ligand affinity data into force field parametrization, but this would be inefficient and costly. We now demonstrate that sensitivity analysis can be used to efficiently tune Lennard-Jones parameters of aqueous host-guest systems for increasingly accurate calculations of binding enthalpy. These results highlight the promise of a comprehensive use of calorimetric host-guest binding data, along with existing validation data sets, to improve force field parameters for the simulation of noncovalent binding, with the ultimate goal of making protein-ligand modeling more accurate and hence speeding drug discovery.
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).
Magnetic field sensor based on the Ampere's force using dual-polarization DBR fiber laser
Yao, Shuang; Zhang, Yang; Guan, Baiou
2015-08-01
A novel magnetic field sensor using distributed Bragg reflector (DBR) fiber laser by Ampere's force effect is proposed and experimentally demonstrated. The key sensing element, that is the dual-polarization DBR fiber laser, is fixed on the middle part of two copper plates which carry the current. Ampere's force is applied onto the coppers due to an external magnetic field generated by a DC solenoid. Thus, the lateral force from the coppers is converted to a corresponding beat frequency signal shift produced by the DBR laser. The electric current sensing is also realized by the same configuration and same principle simultaneously in an intuitive manner. Good agreement between the theory calculation and the experimental results is obtained, which shows a good linearity. This sensor's sensitivity to the magnetic field and to the electric current finally reaches ~258.92 kHz/mT and ~1.08727 MHz/A, respectively.
Naumov, Vladimir S; Ignatov, Stanislav K
2017-08-01
The GROMOS 56ACARBO force field for the description of carbohydrates was modified for calculations of chitosan (poly-1,4-(N-acetyl)-β-D-glucopyranosamine-2) with protonated and non-protonated amino groups and its derivatives. Additional parameterization was developed on the basis of quantum chemical calculations. The modified force field (56ACARBO_CHT) allows performing the molecular dynamic calculations of chitosans with different degrees of protonation corresponding to various acidity of medium. Test calculations of the conformational transitions in the chitosan rings and polymeric chains as well as the chitosan nanocrystal dissolution demonstrate good agreement with experimental data. Graphical abstract The GROMOS 56ACARBO_CHT force field allows performing the molecular dynamic calculations of chitosans with different types of amio-group: free, protonated, substituted.
Magnetic Field, Force, and Inductance Computations for an Axially Symmetric Solenoid
Lane, John E.; Youngquist, Robert C.; Immer, Christopher D.; Simpson, James C.
2001-01-01
The pumping of liquid oxygen (LOX) by magnetic fields (B field), using an array of electromagnets, is a current topic of research and development at Kennedy Space Center, FL. Oxygen is paramagnetic so that LOX, like a ferrofluid, can be forced in the direction of a B field gradient. It is well known that liquid oxygen has a sufficient magnetic susceptibility that a strong magnetic gradient can lift it in the earth's gravitational field. It has been proposed that this phenomenon can be utilized in transporting (i.e., pumping) LOX not only on earth, but on Mars and in the weightlessness of space. In order to design and evaluate such a magnetic pumping system, it is essential to compute the magnetic and force fields, as well as inductance, of various types of electromagnets (solenoids). In this application, it is assumed that the solenoids are air wrapped, and that the current is essentially time independent.
Materials Bound by Non-Chemical Forces: External Fields and the Quantum Vacuum
Swain, John; Srivastava, Yogendra
2014-01-01
We discuss materials which owe their stability to external fields. These include: 1) external electric or magnetic fields, and 2) quantum vacuum fluctuations in these fields induced by suitable boundary conditions (the Casimir effect). Instances of the first case include the floating water bridge and ferrofluids in magnetic fields. An example of the second case is taken from biology where the Casimir effect provides an explanation of the formation of stacked aggregations or "rouleaux" by negatively charged red blood cells. We show how the interplay between electrical and Casimir forces can be used to drive self-assembly of nano-structured materials, and could be generalized both as a probe of Casimir forces and as a means of manufacturing nanoscale structures. Interestingly, all the cases discussed involve the generation of the somewhat exotic negative pressures. We note that very little is known about the phase diagrams of most materials in the presence of external fields other than those represented by the ...
Horwitz, L. P.; Land, Martin C.; Gill, Tepper; Lusanna, Luca; Salucci, Paolo
2013-04-01
Although the subject of relativistic dynamics has been explored, from both classical and quantum mechanical points of view, since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anomalous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical relativistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Lindner et al [Physical Review Letters 95 0040401 (2005)] as well as the more recent proposal of Palacios et al [Phys. Rev. Lett. 103 253001 (2009)] and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg [Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)] could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular
Automation of the CHARMM General Force Field (CGenFF) I: bond perception and atom typing
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.
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/ .
Institute of Scientific and Technical Information of China (English)
2008-01-01
Computational prediction of adsorption of small molecules in porous materials has great impact on the basic and applied research in chemical engineering and material sciences. In this work,we report an approach based on grand canonical ensemble Monte Carlo(GCMC) simulations and ab initio force fields. We calculated the adsorption curves of ammonia in ZSM-5 zeolite and hydrogen in MOF-5(a metal-organic-framework material). The predictions agree well with experimental data. Because the predictions are based on the first principle force fields,this approach can be used for the adsorption prediction of new molecules or materials without experimental data as guidance.
The force density and the kinetic energy-momentum tensor of electromagnetic fields in matter
Medina, Rodrigo
2014-01-01
We determine the invariant expression for the force density that the electromagnetic field exerts on dipolar matter. We construct the non-symmetric energy-momentum tensor of the electromagnetic field in matter which is consistent with that force and with Maxwell equations. We recover Minkowski's expression for the momentum density. We use our results to discuss momentum exchange of an electromagnetic wave-packet which falls into a dielectric block. In particular we show that the wave-packet pulls the block when it enters and drags it when it leaves.
The acoustic force density acting on inhomogeneous fluids in acoustic fields
Karlsen, Jonas T; Bruus, Henrik
2016-01-01
We present a theory for the acoustic force density acting on inhomogeneous fluids in acoustic fields on time scales that are slow compared to the acoustic oscillation period. The acoustic force density depends on gradients in the density and compressibility of the fluid. For microfluidic systems, the theory predicts a relocation of the inhomogeneities into stable field-dependent configurations, which are qualitatively different from the horizontally layered configurations due to gravity. Experimental validation is obtained by confocal imaging of aqueous solutions in a glass-silicon microchip.
A first-principles based force-field for Li+ and OH- in ethanolic solution.
Milek, Theodor; Meyer, Bernd; Zahn, Dirk
2013-10-14
We report on the development of force-field parameters for accurately modeling lithium and hydroxide ions in ethanol in solution. Based on quantum calculations of small molecular clusters mimicking the solvent structure of individual ions as well as the solvated LiOH dimer, significant improvements of off-the-shelf force-fields are obtained. The quality of our model is demonstrated by comparison to ab initio molecular dynamics of the bulk solution and to experimental data available for ethanol/water mixtures.
Non-mean-field effects in systems with long-range forces in competition.
Bachelard, R; Staniscia, F
2012-11-01
We investigate the canonical equilibrium of systems with long-range forces in competition. These forces create a modulation in the interaction potential and modulated phases appear at the system scale. The structure of these phases differentiate this system from monotonic potentials, where only the mean-field and disordered phases exist. With increasing temperature, the system switches from one ordered phase to another through a first-order phase transition. Both mean-field and modulated phases may be stable, even at zero temperature, and the long-range nature of the interaction will lead to metastability characterized by extremely long time scales.
A transferable force field for CdS-CdSe-PbS-PbSe solid systems
Fan, Zhaochuan; Koster, Rik S.; Wang, Shuaiwei; Fang, Changming; Anil O. Yalcin; Frans D. Tichelaar; Zandbergen, Henny W.; Van Huis, Marijn A.; Vlugt, Thijs J H
2014-01-01
A transferable force field for the PbSe-CdSe solid system using the partially charged rigid ion model has been successfully developed and was used to study the cation exchange in PbSe-CdSe heteronanocrystals [A. O. Yalcin et al., "Atomic resolution monitoring of cation exchange in CdSe-PbSe heteronanocrystals during epitaxial solid-solid-vapor growth," Nano Lett. 14, 3661-3667 (2014)]. In this work, we extend this force field by including another two important binary semiconductors, PbS and C...
Evaluation of Sulfide Control by Air-Injection in Sewer Force Mains: Field and Laboratory Study
Directory of Open Access Journals (Sweden)
Juan T. García
2017-03-01
Full Text Available Chemical and biological processes consume dissolved oxygen (DO in urban wastewater during transportation along sewer systems. Anaerobic conditions (DO < 0.2 mg/L are easily reached, leading to sulfide (S2− generation. Release of free sulfide, hydrogen sulfide gas (H2S, from the liquid to the gaseous phase, causes odor, corrosion of pipes and supposes a risk for health of people working in sewers. These issues get worse in force mains, due to inability to take oxygen from the gaseous phase of pipe. Air injection is a suggested practice to control H2S emission in force mains. That technique aims to keep aerobic conditions in wastewater in order to avoid sulfide generation and favor a decrease of Biochemical Organic Demand (BOD. However, several force mains with air injection are not achieving their goals due to a limited oxygen transfer. Field measurements of dissolved oxygen in urban wastewater are presented in an existing force main with air injection during the summer of 2014 in the southeast of Spain. A laboratory scale model is constructed to quantify two-phase flow conditions in pipe due to air injection for different incoming flows rates of water and air. Particularly, for the case of plug flow, also known as elongated bubble flow. Velocity field measurement of water phase in laboratory allows estimating turbulent diffusivity of oxygen in the water, Em, and inter-phase mass transfer coefficient KL(T. In the laboratory, flow and air depth, bubble length, water velocity field, pressure inside force main and water and airflow rates are determined experimentally. These variables are used to assess DO in water phase of force main by comparison with those obtained from field measurements. This work allows assessing air injection efficiency in wastewater, and, therefore, to predict DO in wastewater in force mains.
Size selectivity in field-flow fractionation: lift mode of retention with near-wall lift force.
Martin, Michel; Beckett, Ronald
2012-06-28
A simple theoretical model for the size selectivity, S(d), in the lift mode of retention in field-flow fractionation (FFF) is developed on the basis of the near-wall lift force expression. S(d) is made up of two contributions: the flow contribution, S(d,f), arising from the variation of the flow velocity at center of particle due to a change in particle position with particle size, and a slip contribution, S(d,s), arising from the concomitant change in the extent of retardation due to the presence of a nearby channel wall. The slip contribution is minor, but not negligible, and amounts to 10-20% of the overall size selectivity. It contributes to reduce S(d) in sedimentation FFF but to enhance it in flow FFF. S(d) would steadily increase with particle size if the flow profile was linear (Couette flow). Because of the curvature of the flow profile encountered in the classical Poiseuille flow, S(d) exhibits a maximum at some specific particle size. The model predicts a significant difference in S(d) between sedimentation FFF and flow FFF, arising from the different functional dependences of the field force with particle size between these two methods. The predictions are in good agreement with the various S(d) values reported in the literature in both sedimentation and flow FFF. On the basis of the model, guidelines are given for adjusting the operating parameters (carrier flow rate and field strength) to optimize the size selectivity. Finally, it is found that S(d) generally decreases with decreasing channel thickness.
Capdessus, R.; d'Humières, E.; Tikhonchuk, V. T.
2013-05-01
Radiation energy losses of electrons in ultra-intense laser fields constitute a process of major importance when considering laser-matter interaction at intensities of the order of and above 1022 W/cm2. Radiation losses can strongly modify the electron (and ion) dynamics, and are associated with intense and directional emission of high energy photons. Accounting for such effects is therefore necessary for modeling of, electron and ion acceleration and creation of secondary photon on the forthcoming ultra-high power laser facilities. To account for radiation losses in the particle-in-cell code PICLS, we have introduced the radiation friction force using a renormalized Lorentz-Abraham-Dirac model.10 Here, we present a study of the effect of radiation friction on the electron and photon energy distribution in a semi-infinite and overdense plasma. A possibillity to create a collisonless shock using an ultra intense laser field, in the context of laboratory astrophysics is discussed. The influence of the radiation reaction on the plasma dynamics is demonstrated.
Kemp, Brandon A.; Sheppard, Cheyenne J.
2016-09-01
The momentum of light in media has been one of the most debated topics in physics over the past one hundred years. Originally a theoretical debate over the electrodynamics of moving media, practical applications have emerged over the past few decades due to interest in optical manipulation and nanotechnology. Resolution of the debate identifies a kinetic momentum as the momentum of the fields responsible for center of mass translations and a canonical momentum related to the coupled field and material system. The optical momentum resolution has been considered incomplete because it did not uniquely identify the full stress-energy-momentum (SEM) tensor of the field-kinetic subsystem. A consequence of this partial resolution is that the field-kinetic momentum could be described by three of the leading formulations found in the literature. The Abraham, Einstein-Laub, and Chu SEM tensors share the field-kinetic momentum, but their SEM tensors differ resulting in competing force densities. We can show now that the Abraham and Einstein-Laub formulations are invalid since their SEM tensors are not frame invariant, whereas the Chu SEM tensor satisfies relativistic principles as the field-kinetic formulation. However, a number of reports indicate that the force distribution in matter may not accurately represent experimental observations. In this correspondence, we show that the field-kinetic SEM tensor can be used along with the corresponding material subsystem to accurately predict experimental force and stress distributions. We model experimental examples from optical and static manipulation of particles and fluids.
Horwitz, Lawrence; Hu, Bei-Lok; Lee, Da-Shin; Gill, Tepper; Land, Martin
2011-12-01
Although the subject of relativistic dynamics has been explored from both classical and quantum mechanical points of view since the work of Einstein and Dirac, its most striking development has been in the framework of quantum field theory. The very accurate calculations of spectral and scattering properties, for example, of the anamolous magnetic moment of the electron and the Lamb shift in quantum electrodynamics, and many qualitative features of the strong and electroweak interactions, demonstrate the very great power of description achieved in this framework. Yet, many fundamental questions remain to be clarified, such as the structure of classical realtivistic dynamical theories on the level of Hamilton and Lagrange in Minkowski space as well as on the curved manifolds of general relativity. There moreover remains the important question of the covariant classical description of systems at high energy for which particle production effects are not large, such as discussed in Synge's book, The Relativistic Gas, and in Balescu's book on relativistic statistical mechanics. In recent years, the study of high energy plasmas and heavy ion collisions has emphasized the importance of developing the techniques of relativistic mechanics. The results of Linder et al (Phys. Rev. Lett. 95 0040401 (2005)) as well as the more recent work of Palacios et al (Phys. Rev. Lett. 103 253001 (2009)) and others, have shown that there must be a quantum theory with coherence in time. Such a theory, manifestly covariant under the transformations of special relativity with an invariant evolution parameter, such as that of Stueckelberg (Helv. Phys. Acta 14 322, 588 (1941); 15 23 (1942); see also R P Feynman Phys. Rev. 80 4401 and J S Schwinger Phys. Rev. 82 664 (1951)) could provide a suitable basis for the study of such questions, as well as many others for which the application of the standard methods of quantum field theory are difficult to manage, involving, in particular, local
Influence of an external magnetic field on forced turbulence in a swirling flow of liquid metal
Gallet, Basile; Mordant, Nicolas
2009-01-01
We report an experimental investigation on the influence of an external magnetic field on forced 3D turbulence of liquid gallium in a closed vessel. We observe an exponential damping of the turbulent velocity fluctuations as a function of the interaction parameter N (ratio of Lorentz force over inertial terms of the Navier-Stokes equation). The flow structures develop some anisotropy but do not become bidimensional. From a dynamical viewpoint, the damping first occurs homogeneously over the whole spectrum of frequencies. For larger values of N, a very strong additional damping occurs at the highest frequencies. However, the injected mechanical power remains independent of the applied magnetic field. The simultaneous measurement of induced magnetic field and electrical potential differences shows a very weak correlation between magnetic field and velocity fluctuations. The observed reduction of the fluctuations is in agreement with a previously proposed mechanism for the saturation of turbulent dynamos and wit...
A Fluid Dynamics Approach for the Computation of Non-linear Force-Free Magnetic Field
Institute of Scientific and Technical Information of China (English)
Jing-Qun Li; Jing-Xiu Wang; Feng-Si Wei
2003-01-01
Inspired by the analogy between the magnetic field and velocity fieldof incompressible fluid flow, we propose a fluid dynamics approach for comput-ing nonlinear force-free magnetic fields. This method has the advantage that thedivergence-free condition is automatically satisfied, which is a sticky issue for manyother algorithms, and we can take advantage of modern high resolution algorithmsto process the force-free magnetic field. Several tests have been made based on thewell-known analytic solution proposed by Low & Lou. The numerical results arein satisfactory agreement with the analytic ones. It is suggested that the newlyproposed method is promising in extrapolating the active region or the whole sunmagnetic fields in the solar atmosphere based on the observed vector magnetic fieldon the photosphere.
Entanglement in Classical Optics
Ghose, Partha
2013-01-01
The emerging field of entanglement or nonseparability in classical optics is reviewed, and its similarities with and differences from quantum entanglement clearly pointed out through a recapitulation of Hilbert spaces in general, the special restrictions on Hilbert spaces imposed in quantum mechanics and the role of Hilbert spaces in classical polarization optics. The production of Bell-like states in classical polarization optics is discussed, and new theorems are proved to discriminate between separable and nonseparable states in classical wave optics where no discreteness is involved. The influence of the Pancharatnam phase on a classical Bell-like state is deived. Finally, to what extent classical polarization optics can be used to simulate quantum information processing tasks is also discussed. This should be of great practical importance because coherence and entanglement are robust in classical optics but not in quantum systems.
The scaled-charge additive force field for amino acid based ionic liquids
DEFF Research Database (Denmark)
Fileti, E. E.; Chaban, V. V.
2014-01-01
Ionic liquids (ILs) constitute an emerging research field. New ILs involve more and more organic and inorganic ions. Amino acid based ILs (AAILs) represent a specific interest due to their evolutional connection to proteins. We report a new non-polarizable force field (FF) for the eight AAILs com...... the CHARMM36 FF with minor modifications. Compatibility between our parameters and CHARMM36 parameters is preserved. (C) 2014 Elsevier B.V. All rights reserved....
Energy Technology Data Exchange (ETDEWEB)
Wesolowski, David J [ORNL; Bandura, Andrei V. [St. Petersburg State University, St. Petersburg, Russia; Sofo, Jorge O. [Pennsylvania State University; Kubicki, James D. [Pennsylvania State University
2006-01-01
Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO{sub 2} (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H{sub 2}O present. A classical interatomic force field has been developed to describe bulk SnO{sub 2} and SnO{sub 2}-H{sub 2}O 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 SnO{sub 2} are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H{sub 2}O molecules agree well between the ab initio and force field predictions. H{sub 2}O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.
Radiation force on a spherical object in the field of a focused cylindrical transducer.
Chen, X; Apfel, R E
1997-05-01
An exact solution of the radiation force on a spherical object, when positioned on the acoustic axis of a cylindrical transducer, is provided. The solution is valid for any type of sphere of any size. The radiation force function allows the calibration of high-frequency focused ultrasound fields from radiation force measurements and expands the utility of the elastic sphere radiometer developed by Dunn et al. [Acustica 38, 58-61 (1977)]. Numeral results reveal an oscillatory behavior of the radiation force function for small spheres near the transducer surface and this behavior may present an opportunity for particle sorting based on the mechanical properties of the particle and other types of manipulation.
Analysis of the magnetic field, force, and torque for two-dimensional Halbach cylinders
Bjørk, R; Smith, A; Pryds, N
2014-01-01
The Halbach cylinder is a construction of permanent magnets used in applications such as nuclear magnetic resonance apparatus, accelerator magnets and magnetic cooling devices. In this paper the analytical expression for the magnetic vector potential, magnetic flux density and magnetic field for a two dimensional Halbach cylinder are derived. The remanent flux density of a Halbach magnet is characterized by the integer $p$. For a number of applications the force and torque between two concentric Halbach cylinders are important. These quantities are calculated and the force is shown to be zero except for the case where $p$ for the inner magnet is one minus $p$ for the outer magnet. Also the force is shown never to be balancing. The torque is shown to be zero unless the inner magnet $p$ is equal to minus the outer magnet $p$. Thus there can never be a force and a torque in the same system.
Energy Technology Data Exchange (ETDEWEB)
Costella, J.P.; McKellar, B.H.J.; Rawlinson, A.A.
1997-03-01
We review how antiparticles may be introduced in classical relativistic mechanics, and emphasize that many of their paradoxical properties can be more transparently understood in the classical than in the quantum domain. (authors). 13 refs., 1 tab.
Costella, J P; Rawlinson, A A; Costella, John P.; Kellar, Bruce H. J. Mc; Rawlinson, Andrew A.
1997-01-01
We review how antiparticles may be introduced in classical relativistic mechanics, and emphasize that many of their paradoxical properties can be more transparently understood in the classical than in the quantum domain.
Tadesse, T.; Wiegelmann, T.; Gosain, S.; MacNeice, P.; Pevtsov, A. A.
2014-01-01
Context. The magnetic field permeating the solar atmosphere is generally thought to provide the energy for much of the activity seen in the solar corona, such as flares, coronal mass ejections (CMEs), etc. To overcome the unavailability of coronal magnetic field measurements, photospheric magnetic field vector data can be used to reconstruct the coronal field. Currently, there are several modelling techniques being used to calculate three-dimensional field lines into the solar atmosphere. Aims. For the first time, synoptic maps of a photospheric-vector magnetic field synthesized from the vector spectromagnetograph (VSM) on Synoptic Optical Long-term Investigations of the Sun (SOLIS) are used to model the coronal magnetic field and estimate free magnetic energy in the global scale. The free energy (i.e., the energy in excess of the potential field energy) is one of the main indicators used in space weather forecasts to predict the eruptivity of active regions. Methods. We solve the nonlinear force-free field equations using an optimization principle in spherical geometry. The resulting threedimensional magnetic fields are used to estimate the magnetic free energy content E(sub free) = E(sub nlfff) - E(sub pot), which is the difference of the magnetic energies between the nonpotential field and the potential field in the global solar corona. For comparison, we overlay the extrapolated magnetic field lines with the extreme ultraviolet (EUV) observations by the atmospheric imaging assembly (AIA) on board the Solar Dynamics Observatory (SDO). Results. For a single Carrington rotation 2121, we find that the global nonlinear force-free field (NLFFF) magnetic energy density is 10.3% higher than the potential one. Most of this free energy is located in active regions.
Ferrando, Nicolas; Lachet, Véronique; Pérez-Pellitero, Javier; Mackie, Allan D; Malfreyt, Patrice; Boutin, Anne
2011-09-15
We propose a new transferable force field to simulate phase equilibrium and interfacial properties of systems involving ethers and glycol ethers. On the basis of the anisotropic united-atom force field, only one new group is introduced: the ether oxygen atom. The optimized Lennard-Jones (LJ) parameters of this atom are identical whatever the molecule simulated (linear ether, branched ether, cyclic ether, aromatic ether, diether, or glycol ether). Accurate predictions are achieved for pure compound saturated properties, critical properties, and surface tensions of the liquid-vapor interface, as well as for pressure-composition binary mixture diagrams. Multifunctional molecules (1,2-dimethoxyethane, 2-methoxyethanol, diethylene glycol) have also been studied using a recently proposed methodology for the calculation of the intramolecular electrostatic energy avoiding the use of additional empirical parameters. This new force field appears transferable for a wide variety of molecules and properties. It is furthermore worth noticing that binary mixtures have been simulated without introducing empirical binary parameters, highlighting also the transferability to mixtures. Hence, this new force field gives future opportunities to simulate complex systems of industrial interest involving molecules with ether functions.
Lee, M.W.; Meuwly, M.
2013-01-01
The evaluation of hydration free energies is a sensitive test to assess force fields used in atomistic simulations. We showed recently that the vibrational relaxation times, 1D- and 2D-infrared spectroscopies for CN(-) in water can be quantitatively described from molecular dynamics (MD) simulations with multipolar force fields and slightly enlarged van der Waals radii for the C- and N-atoms. To validate such an approach, the present work investigates the solvation free energy of cyanide in water using MD simulations with accurate multipolar electrostatics. It is found that larger van der Waals radii are indeed necessary to obtain results close to the experimental values when a multipolar force field is used. For CN(-), the van der Waals ranges refined in our previous work yield hydration free energy between -72.0 and -77.2 kcal mol(-1), which is in excellent agreement with the experimental data. In addition to the cyanide ion, we also study the hydroxide ion to show that the method used here is readily applicable to similar systems. Hydration free energies are found to sensitively depend on the intermolecular interactions, while bonded interactions are less important, as expected. We also investigate in the present work the possibility of applying the multipolar force field in scoring trajectories generated using computationally inexpensive methods, which should be useful in broader parametrization studies with reduced computational resources, as scoring is much faster than the generation of the trajectories.
An Energy Conservative Ray-Tracing Method With a Time Interpolation of the Force Field
Energy Technology Data Exchange (ETDEWEB)
Yao, Jin [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
2015-02-10
A new algorithm that constructs a continuous force field interpolated in time is proposed for resolving existing difficulties in numerical methods for ray-tracing. This new method has improved accuracy, but with the same degree of algebraic complexity compared to Kaisers method.
Gravitomagnetic Field of the Universe and Coriolis Force on the Rotating Earth
Veto, B.
2011-01-01
The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe--deduced from a simple…
Hybrid simulations : combining atomistic and coarse-grained force fields using virtual sites
Rzepiela, Andrzej J.; Louhivuori, Martti; Peter, Christine; Marrink, Siewert J.
2011-01-01
Hybrid simulations, in which part of the system is represented at atomic resolution and the remaining part at a reduced, coarse-grained, level offer a powerful way to combine the accuracy associated with the atomistic force fields to the sampling speed obtained with coarse-grained (CG) potentials. I
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins.
Harder, Edward; Damm, Wolfgang; Maple, Jon; Wu, Chuanjie; Reboul, Mark; Xiang, Jin Yu; Wang, Lingle; Lupyan, Dmitry; Dahlgren, Markus K; Knight, Jennifer L; Kaus, Joseph W; Cerutti, David S; Krilov, Goran; Jorgensen, William L; Abel, Robert; Friesner, Richard A
2016-01-12
The parametrization and validation of the OPLS3 force field for small molecules and proteins are reported. Enhancements with respect to the previous version (OPLS2.1) include the addition of off-atom charge sites to represent halogen bonding and aryl nitrogen lone pairs as well as a complete refit of peptide dihedral parameters to better model the native structure of proteins. To adequately cover medicinal chemical space, OPLS3 employs over an order of magnitude more reference data and associated parameter types relative to other commonly used small molecule force fields (e.g., MMFF and OPLS_2005). As a consequence, OPLS3 achieves a high level of accuracy across performance benchmarks that assess small molecule conformational propensities and solvation. The newly fitted peptide dihedrals lead to significant improvements in the representation of secondary structure elements in simulated peptides and native structure stability over a number of proteins. Together, the improvements made to both the small molecule and protein force field lead to a high level of accuracy in predicting protein-ligand binding measured over a wide range of targets and ligands (less than 1 kcal/mol RMS error) representing a 30% improvement over earlier variants of the OPLS force field.
Coarse-graining polymers with the MARTINI force-field: polystyrene as a benchmark case
DEFF Research Database (Denmark)
Rossi, G.; Monticelli, L.; Puisto, S. R.
2011-01-01
in the parameterization. We refine the MARTINI procedure by including one additional target property related to the structure of the polymer, namely the radius of gyration. The force-field optimization is mainly based on experimental data. We test our procedure on polystyrene, a standard benchmark for coarse-grained (CG...
Ferrando, Nicolas; Lachet, Véronique; Boutin, Anne
2012-03-15
In this work, a new transferable united-atoms force field for carboxylate esters is proposed. All Lennard-Jones parameters are reused from previous parametrizations of the AUA4 force field, and only a unique set of partial electrostatic charges is introduced for the ester chemical function. Various short alkyl-chain esters (methyl acetate, ethyl acetate, methyl propionate, ethyl propionate) and two fatty acid methylic esters (methyl oleate and methyl palmitate) are studied. Using this new force field in Monte Carlo simulations, we show that various pure compound properties are accurately predicted: saturated liquid densities, vapor pressures, vaporization enthalpies, critical properties, liquid-vapor surface tensions. Furthermore, a good accuracy is also obtained in the prediction of binary mixture pressure-composition diagrams, without introducing empirical binary interaction parameters. This highlights the transferability of the proposed force field and gives the opportunity to simulate mixtures of industrial interest: a demonstration is performed through the simulation of the methyl oleate + methanol mixture involved in the purification sections of biodiesel production processes.
Lindert, Steffen; Bucher, Denis; Eastman, Peter; Pande, Vijay; McCammon, J Andrew
2013-11-12
The accelerated molecular dynamics (aMD) method has recently been shown to enhance the sampling of biomolecules in molecular dynamics (MD) simulations, often by several orders of magnitude. Here, we describe an implementation of the aMD method for the OpenMM application layer that takes full advantage of graphics processing units (GPUs) computing. The aMD method is shown to work in combination with the AMOEBA polarizable force field (AMOEBA-aMD), allowing the simulation of long time-scale events with a polarizable force field. Benchmarks are provided to show that the AMOEBA-aMD method is efficiently implemented and produces accurate results in its standard parametrization. For the BPTI protein, we demonstrate that the protein structure described with AMOEBA remains stable even on the extended time scales accessed at high levels of accelerations. For the DNA repair metalloenzyme endonuclease IV, we show that the use of the AMOEBA force field is a significant improvement over fixed charged models for describing the enzyme active-site. The new AMOEBA-aMD method is publicly available (http://wiki.simtk.org/openmm/VirtualRepository) and promises to be interesting for studying complex systems that can benefit from both the use of a polarizable force field and enhanced sampling.
Locally varying particle masses due to a scalar fifth-force field
Energy Technology Data Exchange (ETDEWEB)
Fujii, Yasunori (Tokyo Univ. (Japan). Inst. of Physics)
1991-02-14
If a scalar field mediates a fifth force, masses of elementary particles will be affected locally by massive sources, resulting in a change of size of macroscopic objects. The effect is shown to be testable by using an ultra-sensitive laser interferometric technique when it is fully developed for the use in gravity-wave detectors. (orig.).
Toward a Broadly Applicable Force Field for d(6)-Piano Stool Complexes.
Schmid, Maurus H; Ward, Thomas R; Meuwly, Markus
2013-05-14
Three-legged piano stool complexes are prototypical organometallic complexes relevant to a wide range of chemically relevant questions. Force field parametrization of transition-metal complexes is difficult and underdeveloped, and metal-specific force fields and software are required. Here we report our efforts to derive parameters for the conventional CHARMM and the Valbond-CHARMM force fields for d(6)-piano stool complexes. In Valbond-CHARMM, the usual angular term is replaced with hybrid orbital strength functions. These functions describe the energy not only of distorted bond angles around the minimum but also at very large distortions. Structure optimizations led to a good agreement between the calculated force field and the X-ray structures. They were comparable to RMSDs obtained between X-ray and DFT structures. In addition, and contrary to treating the systems with DFT, molecular dynamics simulations on the multiple nanosecond time scale are possible and allow to compute meaningful structural and energetic observables. Explicit solvent simulations of the complexes in methanol and water allow to determine the solvent distribution around the complexes. The parametrization presented here will be a useful starting point for dynamics investigations of catalysts in structurally more demanding environments.
Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field.
García-Pérez, E; Serra-Crespo, P; Hamad, S; Kapteijn, F; Gascon, J
2014-08-14
Simulation of gas adsorption in flexible porous materials is still limited by the slow progress in the development of flexible force fields. Moreover, the high computational cost of such flexible force fields may be a drawback even when they are fully developed. In this work, molecular simulations of gas adsorption and diffusion of carbon dioxide and methane in NH2-MIL-53(Al) are carried out using a linear combination of two crystallographic structures with rigid force fields. Once the interactions of carbon dioxide molecules and the bridging hydroxyls groups of the framework are optimized, an excellent match is found for simulations and experimental data for the adsorption of methane and carbon dioxide, including the stepwise uptake due to the breathing effect. In addition, diffusivities of pure components are calculated. The pore expansion by the breathing effect influences the self-diffusion mechanism and much higher diffusivities are observed at relatively high adsorbate loadings. This work demonstrates that using a rigid force field combined with a minimum number of experiments, reproduces adsorption and simulates diffusion of carbon dioxide and methane in the flexible metal-organic framework NH2-MIL-53(Al).
Gravitomagnetic Field of the Universe and Coriolis Force on the Rotating Earth
Veto, B.
2011-01-01
The Machian effect of distant masses of the universe in the frame of reference of the rotating Earth is demonstrated using the gravitomagnetic approach of general relativity. This effect appears in the form of a gravitomagnetic Lorentz force acting on moving bodies on the Earth. The gravitomagnetic field of the universe--deduced from a simple…
Atomic Radii in Molecules for Use in a Polarizable Force Field
Swart, Marcel; Van Duijnen, Piet Th
2011-01-01
We report here the results for an ab initio approach to obtain the parameters needed for molecular simulations using a polarizable force field. These parameters consist of the atomic charges, polarizabilities, and radii. The former two are readily obtained using methods reported previously (van Duij
Sibaev, M; Crittenden, D L
2016-06-01
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(-1) in fundamental frequencies, on average, across a sizable test 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/.
Computer Folding of RNA Tetraloops: Identification of Key Force Field Deficiencies
Kührová, Petra; Bottaro, Sandro; Bussi, Giovanni; Šponer, Jiří; Otyepka, Michal; Banáš, Pavel
2016-01-01
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 ...
Supra-Atomic Coarse-Grained GROMOS Force Field for Aliphatic Hydrocarbons in the Liquid Phase.
Eichenberger, Andreas P; Huang, Wei; Riniker, Sereina; van Gunsteren, Wilfred F
2015-07-14
A supra-atomic coarse-grained (CG) force field for liquid n-alkanes is presented. The model was calibrated using experimental thermodynamic data and structural as well as energetic properties for 14 n-alkanes as obtained from atomistic fine-grained (FG) simulations of the corresponding hydrocarbons using the GROMOS 45A3 biomolecular force field. A variation of the nonbonded force-field parameters obtained from mapping the FG interactions onto the CG degrees of freedom to fit the density and heat of vaporization to experimental values turned out to be mandatory for a correct reproduction of these data by the CG model, while the bonded force-field parameters for the CG model could be obtained from a Boltzmann-weighted fit with some variations with respect to the corresponding properties from the FG simulations mapped onto the CG degrees of freedom. The model presents 6 different CG bead types, for bead sizes from 2 to 4 distinguishing between terminal and nonterminal beads within an alkane chain (end or middle). It contains different nonbonded Lennard-Jones parameters for the interaction of CG alkanes with CG water. The CG alkane model was further tested by comparing predictions of the excess free energy, the self-diffusion constant, surface tension, isothermal compressibility, heat capacity, thermal expansion coefficient, and shear viscosity for n-alkanes to experimental values. The CG model offers a thermodynamically calibrated basis for the development of CG models of lipids.
Zeolite force fields and experimental siliceous frameworks in a comparative infrared study
Bueno-Perez, R.; Calero, S.; Dubbeldam, D.; Ania, C.O.; Parra, J.B.; Zaderenko, A.P.; Merkling, P.J.
2012-01-01
Infrared spectra (IR) of a great variety of zeolite frameworks in the limit of pure silica composition are calculated by molecular dynamics and also recorded experimentally. This enables us to study and assess the effect of three flexible force fields from the literature developed for zeolites in