WorldWideScience

Sample records for renormalization group coarse-graining

  1. Exact CTP renormalization group equation for the coarse-grained effective action

    International Nuclear Information System (INIS)

    Dalvit, D.A.; Mazzitelli, F.D.

    1996-01-01

    We consider a scalar field theory in Minkowski spacetime and define a coarse-grained closed time path (CTP) effective action by integrating quantum fluctuations of wavelengths shorter than a critical value. We derive an exact CTP renormalization group equation for the dependence of the effective action on the coarse-graining scale. We solve this equation using a derivative expansion approach. Explicit calculation is performed for the λφ 4 theory. We discuss the relevance of the CTP average action in the study of nonequilibrium aspects of phase transitions in quantum field theory. copyright 1996 The American Physical Society

  2. Renormalization and Coarse-graining of Loop Quantum Gravity

    OpenAIRE

    Charles, Christoph

    2017-01-01

    The continuum limit of loop quantum gravity is still an open problem. Indeed, no proper dynamics in known to start with and we still lack the mathematical tools to study its would-be continuum limit. In the present PhD dissertation, we will investigate some coarse-graining methods that should become helpful in this enterprise. We concentrate on two aspects of the theory's coarse-graining: finding natural large scale observables on one hand and studying how the dynamics of varying graphs could...

  3. Coarse graining flow of spin foam intertwiners

    Science.gov (United States)

    Dittrich, Bianca; Schnetter, Erik; Seth, Cameron J.; Steinhaus, Sebastian

    2016-12-01

    Simplicity constraints play a crucial role in the construction of spin foam models, yet their effective behavior on larger scales is scarcely explored. In this article we introduce intertwiner and spin net models for the quantum group SU (2 )k×SU (2 )k, which implement the simplicity constraints analogous to four-dimensional Euclidean spin foam models, namely the Barrett-Crane (BC) and the Engle-Pereira-Rovelli-Livine/Freidel-Krasnov (EPRL/FK) model. These models are numerically coarse grained via tensor network renormalization, allowing us to trace the flow of simplicity constraints to larger scales. In order to perform these simulations we have substantially adapted tensor network algorithms, which we discuss in detail as they can be of use in other contexts. The BC and the EPRL/FK model behave very differently under coarse graining: While the unique BC intertwiner model is a fixed point and therefore constitutes a two-dimensional topological phase, BC spin net models flow away from the initial simplicity constraints and converge to several different topological phases. Most of these phases correspond to decoupling spin foam vertices; however we find also a new phase in which this is not the case, and in which a nontrivial version of the simplicity constraints holds. The coarse graining flow of the BC spin net models indicates furthermore that the transitions between these phases are not of second order. The EPRL/FK model by contrast reveals a far more intricate and complex dynamics. We observe an immediate flow away from the original simplicity constraints; however, with the truncation employed here, the models generically do not converge to a fixed point. The results show that the imposition of simplicity constraints can indeed lead to interesting and also very complex dynamics. Thus we need to further develop coarse graining tools to efficiently study the large scale behavior of spin foam models, in particular for the EPRL/FK model.

  4. Multiblob coarse-graining for mixtures of long polymers and soft colloids

    Science.gov (United States)

    Locatelli, Emanuele; Capone, Barbara; Likos, Christos N.

    2016-11-01

    Soft nanocomposites represent both a theoretical and an experimental challenge due to the high number of the microscopic constituents that strongly influence the behaviour of the systems. An effective theoretical description of such systems invokes a reduction of the degrees of freedom to be analysed, hence requiring the introduction of an efficient, quantitative, coarse-grained description. We here report on a novel coarse graining approach based on a set of transferable potentials that quantitatively reproduces properties of mixtures of linear and star-shaped homopolymeric nanocomposites. By renormalizing groups of monomers into a single effective potential between a f-functional star polymer and an homopolymer of length N0, and through a scaling argument, it will be shown how a substantial reduction of the to degrees of freedom allows for a full quantitative description of the system. Our methodology is tested upon full monomer simulations for systems of different molecular weight, proving its full predictive potential.

  5. Predictive coarse-graining

    Energy Technology Data Exchange (ETDEWEB)

    Schöberl, Markus, E-mail: m.schoeberl@tum.de [Continuum Mechanics Group, Technical University of Munich, Boltzmannstraße 15, 85748 Garching (Germany); Zabaras, Nicholas [Institute for Advanced Study, Technical University of Munich, Lichtenbergstraße 2a, 85748 Garching (Germany); Department of Aerospace and Mechanical Engineering, University of Notre Dame, 365 Fitzpatrick Hall, Notre Dame, IN 46556 (United States); Koutsourelakis, Phaedon-Stelios [Continuum Mechanics Group, Technical University of Munich, Boltzmannstraße 15, 85748 Garching (Germany)

    2017-03-15

    We propose a data-driven, coarse-graining formulation in the context of equilibrium statistical mechanics. In contrast to existing techniques which are based on a fine-to-coarse map, we adopt the opposite strategy by prescribing a probabilistic coarse-to-fine map. This corresponds to a directed probabilistic model where the coarse variables play the role of latent generators of the fine scale (all-atom) data. From an information-theoretic perspective, the framework proposed provides an improvement upon the relative entropy method and is capable of quantifying the uncertainty due to the information loss that unavoidably takes place during the coarse-graining process. Furthermore, it can be readily extended to a fully Bayesian model where various sources of uncertainties are reflected in the posterior of the model parameters. The latter can be used to produce not only point estimates of fine-scale reconstructions or macroscopic observables, but more importantly, predictive posterior distributions on these quantities. Predictive posterior distributions reflect the confidence of the model as a function of the amount of data and the level of coarse-graining. The issues of model complexity and model selection are seamlessly addressed by employing a hierarchical prior that favors the discovery of sparse solutions, revealing the most prominent features in the coarse-grained model. A flexible and parallelizable Monte Carlo – Expectation–Maximization (MC-EM) scheme is proposed for carrying out inference and learning tasks. A comparative assessment of the proposed methodology is presented for a lattice spin system and the SPC/E water model.

  6. Fine-grained entanglement loss along renormalization-group flows

    International Nuclear Information System (INIS)

    Latorre, J.I.; Rico, E.; Luetken, C.A.; Vidal, G.

    2005-01-01

    We explore entanglement loss along renormalization group trajectories as a basic quantum information property underlying their irreversibility. This analysis is carried out for the quantum Ising chain as a transverse magnetic field is changed. We consider the ground-state entanglement between a large block of spins and the rest of the chain. Entanglement loss is seen to follow from a rigid reordering, satisfying the majorization relation, of the eigenvalues of the reduced density matrix for the spin block. More generally, our results indicate that it may be possible to prove the irreversibility along renormalization group trajectories from the properties of the vacuum only, without need to study the whole Hamiltonian

  7. Coarse graining for synchronization in directed networks

    Science.gov (United States)

    Zeng, An; Lü, Linyuan

    2011-05-01

    Coarse-graining model is a promising way to analyze and visualize large-scale networks. The coarse-grained networks are required to preserve statistical properties as well as the dynamic behaviors of the initial networks. Some methods have been proposed and found effective in undirected networks, while the study on coarse-graining directed networks lacks of consideration. In this paper we proposed a path-based coarse-graining (PCG) method to coarse grain the directed networks. Performing the linear stability analysis of synchronization and numerical simulation of the Kuramoto model on four kinds of directed networks, including tree networks and variants of Barabási-Albert networks, Watts-Strogatz networks, and Erdös-Rényi networks, we find our method can effectively preserve the network synchronizability.

  8. Coarse Grained Transport Model for Neutrals in Turbulent SOL Plasmas

    Energy Technology Data Exchange (ETDEWEB)

    Marandet, Y.; Mekkaoui, A.; Genesio, P.; Rosato, J.; Capes, H.; Godbert-Mouret, L.; Koubiti, M.; Stamm, R., E-mail: yannick.marandet@univ-amu.fr [PIIM, CNRS/Aix-Marseille University, Marseille (France); Reiter, D.; Boerner, P. [IEK4, FZJ, Juelich (Germany)

    2012-09-15

    Full text: Edge plasmas of magnetic fusion devices exhibit strong intermittent turbulence, which governs perpendicular transport of particles and heat. Turbulent fluxes result from the coarse graining procedure used to derive the transport equation, which entails time averaging of the underlying equations governing the turbulent evolution of the electron and ion fluids. In previous works, we have pointed out that this averaging is not carried out on the Boltzmann equation that describes the transport of neutral particles (atoms, molecules) in current edge code suites (such as SOLPS). Since fluctuations in the far SOL are of order unity, calculating the transport of neutral particles, hence the source terms in plasma fluid equations, in the average plasma background might lead to misleading results. In particular, retaining the effects of fluctuations could affect the estimation of the importance of main chamber recycling, hence first wall sputtering by charge exchange atoms, as well as main chamber impurity contamination and transport. In this contribution, we obtain an exact coarse-grained equation for the average neutral density, assuming that density fluctuations are described by multivariate Gamma statistics. This equation is a scattering free Boltzmann equation, where the ionization rate has been renormalized to account for fluctuations. The coarse grained transport model for neutrals has been implemented in the EIRENE code, and applications in 2D geometry with ITER relevant plasma parameters are presented. Our results open the way for the implementation of the effects of turbulent fluctuations on the transport of neutral particles in coupled plasma/neutral edge codes like B2-EIRENE. (author)

  9. A coarse-grained generalized second law for holographic conformal field theories

    Science.gov (United States)

    Bunting, William; Fu, Zicao; Marolf, Donald

    2016-03-01

    We consider the universal sector of a d\\gt 2 dimensional large-N strongly interacting holographic CFT on a black hole spacetime background B. When our CFT d is coupled to dynamical Einstein-Hilbert gravity with Newton constant G d , the combined system can be shown to satisfy a version of the thermodynamic generalized second law (GSL) at leading order in G d . The quantity {S}{CFT}+\\frac{A({H}B,{perturbed})}{4{G}d} is non-decreasing, where A({H}B,{perturbed}) is the (time-dependent) area of the new event horizon in the coupled theory. Our S CFT is the notion of (coarse-grained) CFT entropy outside the black hole given by causal holographic information—a quantity in turn defined in the AdS{}d+1 dual by the renormalized area {A}{ren}({H}{{bulk}}) of a corresponding bulk causal horizon. A corollary is that the fine-grained GSL must hold for finite processes taken as a whole, though local decreases of the fine-grained generalized entropy are not obviously forbidden. Another corollary, given by setting {G}d=0, states that no finite process taken as a whole can increase the renormalized free energy F={E}{out}-{{TS}}{CFT}-{{Ω }}J, with T,{{Ω }} constants set by {H}B. This latter corollary constitutes a 2nd law for appropriate non-compact AdS event horizons.

  10. Loop optimization for tensor network renormalization

    Science.gov (United States)

    Yang, Shuo; Gu, Zheng-Cheng; Wen, Xiao-Gang

    We introduce a tensor renormalization group scheme for coarse-graining a two-dimensional tensor network, which can be successfully applied to both classical and quantum systems on and off criticality. The key idea of our scheme is to deform a 2D tensor network into small loops and then optimize tensors on each loop. In this way we remove short-range entanglement at each iteration step, and significantly improve the accuracy and stability of the renormalization flow. We demonstrate our algorithm in the classical Ising model and a frustrated 2D quantum model. NSF Grant No. DMR-1005541 and NSFC 11274192, BMO Financial Group, John Templeton Foundation, Government of Canada through Industry Canada, Province of Ontario through the Ministry of Economic Development & Innovation.

  11. Generalized coarse-grained Becker-Doering equations

    International Nuclear Information System (INIS)

    Bolton, Colin D; Wattis, Jonathan A D

    2003-01-01

    We present and apply a generalized coarse-graining method of reducing the Becker-Doering model; originally formulated to describe the stepwise aggregation and fragmentation of clusters during nucleation. Previous formulations of the coarse-graining procedure have allowed a temporal rescaling of the coarse-grained reaction rates; this is generalized to allow the rescaling to depend on cluster size. The form of this factor is derived for general reaction rates and general mesh function so that the steady-state solution is preserved; in the case of an even mesh function the kinetics can also be accurately reproduced. With a size-dependent mesh function the equilibrium solution and the form of convergence to this state are matched for a specific example. Finally we consider reaction rates relevant to the classical nucleation theory of spherical cluster growth, and numerically compare solutions of the full system to the generalized coarse-grained system in both constant monomer and constant mass formulations, demonstrating the accuracy of the method

  12. Coarse graining of atactic polystyrene and its derivatives

    Science.gov (United States)

    Agrawal, Anupriya; Perahia, Dvora; Grest, Gary S.

    2014-03-01

    Capturing large length scales in polymers and soft matter while retaining atomistic properties is imperative to computational studies of dynamic systems. Here we present a new methodology developing coarse-grain model based on atomistic simulation of atactic polystyrene (PS). Similar to previous work by Fritz et al., each monomer is described by two coarse grained beads. In contrast to this earlier work where intramolecular potentials were based on Monte Carlo simulation of both isotactic and syndiotactic single PS molecule to capture stereochemistry, we obtained intramolecular interactions from a single molecular dynamics simulation of an all-atom atactic PS melts. The non-bonded interactions are obtained using the iterative Boltzmann inversion (IBI) scheme. This methodology has been extended to coarse graining of poly-(t-butyl-styrene) (PtBS). An additional coarse-grained bead is used to describe the t-butyl group. Similar to the process for PS, the intramolecular interactions are obtained from a single all atom atactic melt simulation. Starting from the non-bonded interactions for PS, we show that the IBI method for the non-bonded interactions of PtBS converges relatively fast. A generalized scheme for substituted PS is currently in development. We would like to acknowledge Prof. Kurt Kremer for helpful discussions during this work.

  13. Resolving Properties of Polymers and Nanoparticle Assembly through Coarse-Grained Computational Studies.

    Energy Technology Data Exchange (ETDEWEB)

    Grest, Gary S. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-09-01

    Coupled length and time scales determine the dynamic behavior of polymers and polymer nanocomposites and underlie their unique properties. To resolve the properties over large time and length scales it is imperative to develop coarse grained models which retain the atomistic specificity. Here we probe the degree of coarse graining required to simultaneously retain significant atomistic details a nd access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using polyethylene as a model system, we probe how the coarse - graining scale affects the measured dynamics with different number methylene group s per coarse - grained beads. Using these models we simulate polyethylene melts for times over 500 ms to study the viscoelastic properties of well - entangled polymer melts and large nanoparticle assembly as the nanoparticles are driven close enough to form nanostructures.

  14. A geometric renormalization group in discrete quantum space-time

    International Nuclear Information System (INIS)

    Requardt, Manfred

    2003-01-01

    We model quantum space-time on the Planck scale as dynamical networks of elementary relations or time dependent random graphs, the time dependence being an effect of the underlying dynamical network laws. We formulate a kind of geometric renormalization group on these (random) networks leading to a hierarchy of increasingly coarse-grained networks of overlapping lumps. We provide arguments that this process may generate a fixed limit phase, representing our continuous space-time on a mesoscopic or macroscopic scale, provided that the underlying discrete geometry is critical in a specific sense (geometric long range order). Our point of view is corroborated by a series of analytic and numerical results, which allow us to keep track of the geometric changes, taking place on the various scales of the resolution of space-time. Of particular conceptual importance are the notions of dimension of such random systems on the various scales and the notion of geometric criticality

  15. Quantum theory of multiscale coarse-graining.

    Science.gov (United States)

    Han, Yining; Jin, Jaehyeok; Wagner, Jacob W; Voth, Gregory A

    2018-03-14

    Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

  16. Quantum theory of multiscale coarse-graining

    Science.gov (United States)

    Han, Yining; Jin, Jaehyeok; Wagner, Jacob W.; Voth, Gregory A.

    2018-03-01

    Coarse-grained (CG) models serve as a powerful tool to simulate molecular systems at much longer temporal and spatial scales. Previously, CG models and methods have been built upon classical statistical mechanics. The present paper develops a theory and numerical methodology for coarse-graining in quantum statistical mechanics, by generalizing the multiscale coarse-graining (MS-CG) method to quantum Boltzmann statistics. A rigorous derivation of the sufficient thermodynamic consistency condition is first presented via imaginary time Feynman path integrals. It identifies the optimal choice of CG action functional and effective quantum CG (qCG) force field to generate a quantum MS-CG (qMS-CG) description of the equilibrium system that is consistent with the quantum fine-grained model projected onto the CG variables. A variational principle then provides a class of algorithms for optimally approximating the qMS-CG force fields. Specifically, a variational method based on force matching, which was also adopted in the classical MS-CG theory, is generalized to quantum Boltzmann statistics. The qMS-CG numerical algorithms and practical issues in implementing this variational minimization procedure are also discussed. Then, two numerical examples are presented to demonstrate the method. Finally, as an alternative strategy, a quasi-classical approximation for the thermal density matrix expressed in the CG variables is derived. This approach provides an interesting physical picture for coarse-graining in quantum Boltzmann statistical mechanics in which the consistency with the quantum particle delocalization is obviously manifest, and it opens up an avenue for using path integral centroid-based effective classical force fields in a coarse-graining methodology.

  17. Scale-invariant feature extraction of neural network and renormalization group flow

    Science.gov (United States)

    Iso, Satoshi; Shiba, Shotaro; Yokoo, Sumito

    2018-05-01

    Theoretical understanding of how a deep neural network (DNN) extracts features from input images is still unclear, but it is widely believed that the extraction is performed hierarchically through a process of coarse graining. It reminds us of the basic renormalization group (RG) concept in statistical physics. In order to explore possible relations between DNN and RG, we use the restricted Boltzmann machine (RBM) applied to an Ising model and construct a flow of model parameters (in particular, temperature) generated by the RBM. We show that the unsupervised RBM trained by spin configurations at various temperatures from T =0 to T =6 generates a flow along which the temperature approaches the critical value Tc=2.2 7 . This behavior is the opposite of the typical RG flow of the Ising model. By analyzing various properties of the weight matrices of the trained RBM, we discuss why it flows towards Tc and how the RBM learns to extract features of spin configurations.

  18. Introduction to the functional renormalization group

    International Nuclear Information System (INIS)

    Kopietz, Peter; Bartosch, Lorenz; Schuetz, Florian

    2010-01-01

    This book, based on a graduate course given by the authors, is a pedagogic and self-contained introduction to the renormalization group with special emphasis on the functional renormalization group. The functional renormalization group is a modern formulation of the Wilsonian renormalization group in terms of formally exact functional differential equations for generating functionals. In Part I the reader is introduced to the basic concepts of the renormalization group idea, requiring only basic knowledge of equilibrium statistical mechanics. More advanced methods, such as diagrammatic perturbation theory, are introduced step by step. Part II then gives a self-contained introduction to the functional renormalization group. After a careful definition of various types of generating functionals, the renormalization group flow equations for these functionals are derived. This procedure is shown to encompass the traditional method of the mode elimination steps of the Wilsonian renormalization group procedure. Then, approximate solutions of these flow equations using expansions in powers of irreducible vertices or in powers of derivatives are given. Finally, in Part III the exact hierarchy of functional renormalization group flow equations for the irreducible vertices is used to study various aspects of non-relativistic fermions, including the so-called BCS-BEC crossover, thereby making the link to contemporary research topics. (orig.)

  19. Renormalization Group Theory

    International Nuclear Information System (INIS)

    Stephens, C. R.

    2006-01-01

    In this article I give a brief account of the development of research in the Renormalization Group in Mexico, paying particular attention to novel conceptual and technical developments associated with the tool itself, rather than applications of standard Renormalization Group techniques. Some highlights include the development of new methods for understanding and analysing two extreme regimes of great interest in quantum field theory -- the ''high temperature'' regime and the Regge regime

  20. Calibration and validation of coarse-grained models of atomic systems: application to semiconductor manufacturing

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley

    2014-07-01

    Coarse-grained models of atomic systems, created by aggregating groups of atoms into molecules to reduce the number of degrees of freedom, have been used for decades in important scientific and technological applications. In recent years, interest in developing a more rigorous theory for coarse graining and in assessing the predictivity of coarse-grained models has arisen. In this work, Bayesian methods for the calibration and validation of coarse-grained models of atomistic systems in thermodynamic equilibrium are developed. For specificity, only configurational models of systems in canonical ensembles are considered. Among major challenges in validating coarse-grained models are (1) the development of validation processes that lead to information essential in establishing confidence in the model's ability predict key quantities of interest and (2), above all, the determination of the coarse-grained model itself; that is, the characterization of the molecular architecture, the choice of interaction potentials and thus parameters, which best fit available data. The all-atom model is treated as the "ground truth," and it provides the basis with respect to which properties of the coarse-grained model are compared. This base all-atom model is characterized by an appropriate statistical mechanics framework in this work by canonical ensembles involving only configurational energies. The all-atom model thus supplies data for Bayesian calibration and validation methods for the molecular model. To address the first challenge, we develop priors based on the maximum entropy principle and likelihood functions based on Gaussian approximations of the uncertainties in the parameter-to-observation error. To address challenge (2), we introduce the notion of model plausibilities as a means for model selection. This methodology provides a powerful approach toward constructing coarse-grained models which are most plausible for given all-atom data. We demonstrate the theory and

  1. Dynamics in coarse-grained models for oligomer-grafted silica nanoparticles

    KAUST Repository

    Hong, Bingbing

    2012-01-01

    Coarse-grained models of poly(ethylene oxide) oligomer-grafted nanoparticles are established by matching their structural distribution functions to atomistic simulation data. Coarse-grained force fields for bulk oligomer chains show excellent transferability with respect to chain lengths and temperature, but structure and dynamics of grafted nanoparticle systems exhibit a strong dependence on the core-core interactions. This leads to poor transferability of the core potential to conditions different from the state point at which the potential was optimized. Remarkably, coarse graining of grafted nanoparticles can either accelerate or slowdown the core motions, depending on the length of the grafted chains. This stands in sharp contrast to linear polymer systems, for which coarse graining always accelerates the dynamics. Diffusivity data suggest that the grafting topology is one cause of slower motions of the cores for short-chain oligomer-grafted nanoparticles; an estimation based on transition-state theory shows the coarse-grained core-core potential also has a slowing-down effect on the nanoparticle organic hybrid materials motions; both effects diminish as grafted chains become longer. © 2012 American Institute of Physics.

  2. Non-periodic molecular dynamics simulations of coarse grained lipid bilayer in water

    DEFF Research Database (Denmark)

    Kotsalis, E. M.; Hanasaki, I.; Walther, Jens Honore

    2010-01-01

    We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations o...... in simulating more complex systems by performing a non-periodic Molecular Dynamics simulation of a DPPC lipid in liquid coarse grained water.......We present a multiscale algorithm that couples coarse grained molecular dynamics (CGMD) with continuum solver. The coupling requires the imposition of non-periodic boundary conditions on the coarse grained Molecular Dynamics which, when not properly enforced, may result in spurious fluctuations...... of the material properties of the system represented by CGMD. In this paper we extend a control algorithm originally developed for atomistic simulations [3], to conduct simulations involving coarse grained water molecules without periodic boundary conditions. We demonstrate the applicability of our method...

  3. FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

    KAUST Repository

    Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plechac, Petr

    2017-01-01

    The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from

  4. An Evaluation of Coarse-Grained Locking for Multicore Microkernels

    OpenAIRE

    Elphinstone, Kevin; Zarrabi, Amirreza; Danis, Adrian; Shen, Yanyan; Heiser, Gernot

    2016-01-01

    The trade-off between coarse- and fine-grained locking is a well understood issue in operating systems. Coarse-grained locking provides lower overhead under low contention, fine-grained locking provides higher scalability under contention, though at the expense of implementation complexity and re- duced best-case performance. We revisit this trade-off in the context of microkernels and tightly-coupled cores with shared caches and low inter-core migration latencies. We evaluate performance on ...

  5. Coarse-graining free theories with gauge symmetries: the linearized case

    International Nuclear Information System (INIS)

    Bahr, Benjamin; Dittrich, Bianca; He Song

    2011-01-01

    Discretizations of continuum theories often do not preserve the gauge symmetry content. This occurs in particular for diffeomorphism symmetry in general relativity, which leads to severe difficulties in both canonical and covariant quantization approaches. We discuss here the method of perfect actions, which attempts to restore gauge symmetries by mirroring exactly continuum physics on a lattice via a coarse graining process. Analytical results can only be obtained via a perturbative approach, for which we consider the first step, namely the coarse graining of the linearized theory. The linearized gauge symmetries are exact also in the discretized theory; hence, we develop a formalism to deal with gauge systems. Finally, we provide a discretization of linearized gravity as well as a coarse graining map and show that with this choice the three-dimensional (3D) linearized gravity action is invariant under coarse graining.

  6. Effect of acicular ferrite formation on grain refinement in the coarse-grained region of heat-affected zone

    International Nuclear Information System (INIS)

    Wan, X.L.; Wei, R.; Wu, K.M.

    2010-01-01

    The microstructure of acicular ferrite and its formation for the grain refinement of coarse-grained region of heat-affected zone of high strength low-alloy bainite steels were studied using three-dimensional reconstruction technique. Crystallographic grain size was analyzed by means of electron backscatter diffraction. It was revealed that the microstructure in the coarse-grained region of the heat-affected zone consisted of predominantly bainite packets and a small proportion of acicular ferrite. Acicular ferrite was of lath or plate-like rather than needle or rod-like morphology. Tempering of the coarse-grained region of heat-affected zone showed that the acicular ferrite was more stable than the bainite, indicating that the acicular ferrite was formed prior to bainite. The acicular ferrite laths or plates divided the prior austenite grains into smaller and separate regions, and confining the bainite transformed at lower temperatures in the smaller regions and hence leading to the grain refinement in the coarse-grained region of the heat-affected zone.

  7. Effect of acicular ferrite formation on grain refinement in the coarse-grained region of heat-affected zone

    Energy Technology Data Exchange (ETDEWEB)

    Wan, X.L.; Wei, R. [Institute of Advanced Steels and Welding Technology, Hubei Provincial Key Laboratory for Systems Science on Metallurgical Processing, Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan 430081 (China); Wu, K.M., E-mail: wukaiming@wust.edu.cn [Institute of Advanced Steels and Welding Technology, Hubei Provincial Key Laboratory for Systems Science on Metallurgical Processing, Key Laboratory for Ferrous Metallurgy and Resources Utilization of Ministry of Education, Wuhan University of Science and Technology, Wuhan 430081 (China)

    2010-07-15

    The microstructure of acicular ferrite and its formation for the grain refinement of coarse-grained region of heat-affected zone of high strength low-alloy bainite steels were studied using three-dimensional reconstruction technique. Crystallographic grain size was analyzed by means of electron backscatter diffraction. It was revealed that the microstructure in the coarse-grained region of the heat-affected zone consisted of predominantly bainite packets and a small proportion of acicular ferrite. Acicular ferrite was of lath or plate-like rather than needle or rod-like morphology. Tempering of the coarse-grained region of heat-affected zone showed that the acicular ferrite was more stable than the bainite, indicating that the acicular ferrite was formed prior to bainite. The acicular ferrite laths or plates divided the prior austenite grains into smaller and separate regions, and confining the bainite transformed at lower temperatures in the smaller regions and hence leading to the grain refinement in the coarse-grained region of the heat-affected zone.

  8. Unambiguity of renormalization group calculations in QCD

    International Nuclear Information System (INIS)

    Vladimirov, A.A.

    1979-01-01

    A detailed analysis of the reduction of ambiguities determined by an arbitrary renormalization scheme is presented for the renormalization group calculations of physical quantities in quantum chromodynamics (QCD). Some basic formulas concerning the renormalization-scheme dependence of Green's and renormalization group functions are given. A massless asymptotically free theory with one coupling constant g is considered. In conclusion, several rules for renormalization group calculations in QCD are formulated

  9. Spacetime coarse grainings in nonrelativistic quantum mechanics

    International Nuclear Information System (INIS)

    Hartle, J.B.

    1991-01-01

    Sum-over-histories generalizations of nonrelativistic quantum mechanics are explored in which probabilities are predicted, not just for alternatives defined on spacelike surfaces, but for alternatives defined by the behavior of spacetime histories with respect to spacetime regions. Closed, nonrelativistic systems are discussed whose histories are paths in a given configuration space. The action and the initial quantum state are assumed fixed and given. A formulation of quantum mechanics is used which assigns probabilities to members of sets of alternative coarse-grained histories of the system, that is, to the individual classes of a partition of its paths into exhaustive and exclusive classes. Probabilities are assigned to those sets which decohere, that is, whose probabilities are consistent with the sum rules of probability theory. Coarse graining by the behavior of paths with respect to regions of spacetime is described. For example, given a single region, the set of all paths may be partitioned into those which never pass through the region and those which pass through the region at least once. A sum-over-histories decoherence functional is defined for sets of alternative histories coarse-grained by spacetime regions. Techniques for the definition and effective computation of the relevant sums over histories by operator-product formulas are described and illustrated by examples. Methods based on Euclidean stochastic processes are also discussed and illustrated. Models of decoherence and measurement for spacetime coarse grainings are described. Issues of causality are investigated. Such spacetime generalizations of nonrelativistic quantum mechanics may be useful models for a generalized quantum mechanics of spacetime geometry

  10. Constructing Optimal Coarse-Grained Sites of Huge Biomolecules by Fluctuation Maximization.

    Science.gov (United States)

    Li, Min; Zhang, John Zenghui; Xia, Fei

    2016-04-12

    Coarse-grained (CG) models are valuable tools for the study of functions of large biomolecules on large length and time scales. The definition of CG representations for huge biomolecules is always a formidable challenge. In this work, we propose a new method called fluctuation maximization coarse-graining (FM-CG) to construct the CG sites of biomolecules. The defined residual in FM-CG converges to a maximal value as the number of CG sites increases, allowing an optimal CG model to be rigorously defined on the basis of the maximum. More importantly, we developed a robust algorithm called stepwise local iterative optimization (SLIO) to accelerate the process of coarse-graining large biomolecules. By means of the efficient SLIO algorithm, the computational cost of coarse-graining large biomolecules is reduced to within the time scale of seconds, which is far lower than that of conventional simulated annealing. The coarse-graining of two huge systems, chaperonin GroEL and lengsin, indicates that our new methods can coarse-grain huge biomolecular systems with up to 10,000 residues within the time scale of minutes. The further parametrization of CG sites derived from FM-CG allows us to construct the corresponding CG models for studies of the functions of huge biomolecular systems.

  11. Entropies from Coarse-graining: Convex Polytopes vs. Ellipsoids

    Directory of Open Access Journals (Sweden)

    Nikos Kalogeropoulos

    2015-09-01

    Full Text Available We examine the Boltzmann/Gibbs/Shannon SBGS and the non-additive Havrda-Charvát/Daróczy/Cressie-Read/Tsallis Sq and the Kaniadakis κ-entropy Sκ from the viewpoint of coarse-graining, symplectic capacities and convexity. We argue that the functional form of such entropies can be ascribed to a discordance in phase-space coarse-graining between two generally different approaches: the Euclidean/Riemannian metric one that reflects independence and picks cubes as the fundamental cells in coarse-graining and the symplectic/canonical one that picks spheres/ellipsoids for this role. Our discussion is motivated by and confined to the behaviour of Hamiltonian systems of many degrees of freedom. We see that Dvoretzky’s theorem provides asymptotic estimates for the minimal dimension beyond which these two approaches are close to each other. We state and speculate about the role that dualities may play in this viewpoint.

  12. Compositeness condition in the renormalization group equation

    International Nuclear Information System (INIS)

    Bando, Masako; Kugo, Taichiro; Maekawa, Nobuhiro; Sasakura, Naoki; Watabiki, Yoshiyuki; Suehiro, Kazuhiko

    1990-01-01

    The problems in imposing compositeness conditions as boundary conditions in renormalization group equations are discussed. It is pointed out that one has to use the renormalization group equation directly in cutoff theory. In some cases, however, it can be approximated by the renormalization group equation in continuum theory if the mass dependent renormalization scheme is adopted. (orig.)

  13. Characterizing protein conformations by correlation analysis of coarse-grained contact matrices

    Science.gov (United States)

    Lindsay, Richard J.; Siess, Jan; Lohry, David P.; McGee, Trevor S.; Ritchie, Jordan S.; Johnson, Quentin R.; Shen, Tongye

    2018-01-01

    We have developed a method to capture the essential conformational dynamics of folded biopolymers using statistical analysis of coarse-grained segment-segment contacts. Previously, the residue-residue contact analysis of simulation trajectories was successfully applied to the detection of conformational switching motions in biomolecular complexes. However, the application to large protein systems (larger than 1000 amino acid residues) is challenging using the description of residue contacts. Also, the residue-based method cannot be used to compare proteins with different sequences. To expand the scope of the method, we have tested several coarse-graining schemes that group a collection of consecutive residues into a segment. The definition of these segments may be derived from structural and sequence information, while the interaction strength of the coarse-grained segment-segment contacts is a function of the residue-residue contacts. We then perform covariance calculations on these coarse-grained contact matrices. We monitored how well the principal components of the contact matrices is preserved using various rendering functions. The new method was demonstrated to assist the reduction of the degrees of freedom for describing the conformation space, and it potentially allows for the analysis of a system that is approximately tenfold larger compared with the corresponding residue contact-based method. This method can also render a family of similar proteins into the same conformational space, and thus can be used to compare the structures of proteins with different sequences.

  14. Coarse-graining stochastic biochemical networks: adiabaticity and fast simulations

    Energy Technology Data Exchange (ETDEWEB)

    Nemenman, Ilya [Los Alamos National Laboratory; Sinitsyn, Nikolai [Los Alamos National Laboratory; Hengartner, Nick [Los Alamos National Laboratory

    2008-01-01

    We propose a universal approach for analysis and fast simulations of stiff stochastic biochemical kinetics networks, which rests on elimination of fast chemical species without a loss of information about mesoscoplc, non-Poissonian fluctuations of the slow ones. Our approach, which is similar to the Born-Oppenhelmer approximation in quantum mechanics, follows from the stochastic path Integral representation of the cumulant generating function of reaction events. In applications with a small number of chemIcal reactions, It produces analytical expressions for cumulants of chemical fluxes between the slow variables. This allows for a low-dimensional, Interpretable representation and can be used for coarse-grained numerical simulation schemes with a small computational complexity and yet high accuracy. As an example, we derive the coarse-grained description for a chain of biochemical reactions, and show that the coarse-grained and the microscopic simulations are in an agreement, but the coarse-gralned simulations are three orders of magnitude faster.

  15. Renormalization group and asymptotic freedom

    International Nuclear Information System (INIS)

    Morris, J.R.

    1978-01-01

    Several field theoretic models are presented which allow exact expressions of the renormalization constants and renormalized coupling constants. These models are analyzed as to their content of asymptotic free field behavior through the use of the Callan-Symanzik renormalization group equation. It is found that none of these models possesses asymptotic freedom in four dimensions

  16. Design of low-power coarse-grained reconfigurable architectures

    CERN Document Server

    Kim, Yoonjin

    2010-01-01

    Coarse-grained reconfigurable architecture (CGRA) has emerged as a solution for flexible, application-specific optimization of embedded systems. Helping you understand the issues involved in designing and constructing embedded systems, Design of Low-Power Coarse-Grained Reconfigurable Architectures offers new frameworks for optimizing the architecture of components in embedded systems in order to decrease area and save power. Real application benchmarks and gate-level simulations substantiate these frameworks.The first half of the book explains how to reduce power in the configuration cache. T

  17. Coarse-graining using the relative entropy and simplex-based optimization methods in VOTCA

    Science.gov (United States)

    Rühle, Victor; Jochum, Mara; Koschke, Konstantin; Aluru, N. R.; Kremer, Kurt; Mashayak, S. Y.; Junghans, Christoph

    2014-03-01

    Coarse-grained (CG) simulations are an important tool to investigate systems on larger time and length scales. Several methods for systematic coarse-graining were developed, varying in complexity and the property of interest. Thus, the question arises which method best suits a specific class of system and desired application. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides a uniform platform for coarse-graining methods and allows for their direct comparison. We present recent advances of VOTCA, namely the implementation of the relative entropy method and downhill simplex optimization for coarse-graining. The methods are illustrated by coarse-graining SPC/E bulk water and a water-methanol mixture. Both CG models reproduce the pair distributions accurately. SYM is supported by AFOSR under grant 11157642 and by NSF under grant 1264282. CJ was supported in part by the NSF PHY11-25915 at KITP. K. Koschke acknowledges funding by the Nestle Research Center.

  18. Multiresolution Modeling of Semidilute Polymer Solutions: Coarse-Graining Using Wavelet-Accelerated Monte Carlo

    Directory of Open Access Journals (Sweden)

    Animesh Agarwal

    2017-09-01

    Full Text Available We present a hierarchical coarse-graining framework for modeling semidilute polymer solutions, based on the wavelet-accelerated Monte Carlo (WAMC method. This framework forms a hierarchy of resolutions to model polymers at length scales that cannot be reached via atomistic or even standard coarse-grained simulations. Previously, it was applied to simulations examining the structure of individual polymer chains in solution using up to four levels of coarse-graining (Ismail et al., J. Chem. Phys., 2005, 122, 234901 and Ismail et al., J. Chem. Phys., 2005, 122, 234902, recovering the correct scaling behavior in the coarse-grained representation. In the present work, we extend this method to the study of polymer solutions, deriving the bonded and non-bonded potentials between coarse-grained superatoms from the single chain statistics. A universal scaling function is obtained, which does not require recalculation of the potentials as the scale of the system is changed. To model semi-dilute polymer solutions, we assume the intermolecular potential between the coarse-grained beads to be equal to the non-bonded potential, which is a reasonable approximation in the case of semidilute systems. Thus, a minimal input of microscopic data is required for simulating the systems at the mesoscopic scale. We show that coarse-grained polymer solutions can reproduce results obtained from the more detailed atomistic system without a significant loss of accuracy.

  19. Thermodynamically consistent coarse graining of biocatalysts beyond Michaelis–Menten

    Science.gov (United States)

    Wachtel, Artur; Rao, Riccardo; Esposito, Massimiliano

    2018-04-01

    Starting from the detailed catalytic mechanism of a biocatalyst we provide a coarse-graining procedure which, by construction, is thermodynamically consistent. This procedure provides stoichiometries, reaction fluxes (rate laws), and reaction forces (Gibbs energies of reaction) for the coarse-grained level. It can treat active transporters and molecular machines, and thus extends the applicability of ideas that originated in enzyme kinetics. Our results lay the foundations for systematic studies of the thermodynamics of large-scale biochemical reaction networks. Moreover, we identify the conditions under which a relation between one-way fluxes and forces holds at the coarse-grained level as it holds at the detailed level. In doing so, we clarify the speculations and broad claims made in the literature about such a general flux–force relation. As a further consequence we show that, in contrast to common belief, the second law of thermodynamics does not require the currents and the forces of biochemical reaction networks to be always aligned.

  20. Hybrid continuum-coarse-grained modeling of erythrocytes

    Science.gov (United States)

    Lyu, Jinming; Chen, Paul G.; Boedec, Gwenn; Leonetti, Marc; Jaeger, Marc

    2018-06-01

    The red blood cell (RBC) membrane is a composite structure, consisting of a phospholipid bilayer and an underlying membrane-associated cytoskeleton. Both continuum and particle-based coarse-grained RBC models make use of a set of vertices connected by edges to represent the RBC membrane, which can be seen as a triangular surface mesh for the former and a spring network for the latter. Here, we present a modeling approach combining an existing continuum vesicle model with a coarse-grained model for the cytoskeleton. Compared to other two-component approaches, our method relies on only one mesh, representing the cytoskeleton, whose velocity in the tangential direction of the membrane may be different from that of the lipid bilayer. The finitely extensible nonlinear elastic (FENE) spring force law in combination with a repulsive force defined as a power function (POW), called FENE-POW, is used to describe the elastic properties of the RBC membrane. The mechanical interaction between the lipid bilayer and the cytoskeleton is explicitly computed and incorporated into the vesicle model. Our model includes the fundamental mechanical properties of the RBC membrane, namely fluidity and bending rigidity of the lipid bilayer, and shear elasticity of the cytoskeleton while maintaining surface-area and volume conservation constraint. We present three simulation examples to demonstrate the effectiveness of this hybrid continuum-coarse-grained model for the study of RBCs in fluid flows.

  1. The Martini Coarse-Grained Force Field

    NARCIS (Netherlands)

    Periole, X.; Marrink, S.J.; Monticelli, Luca; Salonen, Emppu

    2013-01-01

    The Martini force field is a coarse-grained force field suited for molecular dynamics simulations of biomolecular systems. The force field has been parameterized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical

  2. Coarse graining from variationally enhanced sampling applied to the Ginzburg-Landau model

    Science.gov (United States)

    Invernizzi, Michele; Valsson, Omar; Parrinello, Michele

    2017-03-01

    A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg-Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard-Jones fluid in the region close to the liquid-vapor critical point. The procedure is general and can be adapted to other coarse-grained models.

  3. Mutually unbiased coarse-grained measurements of two or more phase-space variables

    Science.gov (United States)

    Paul, E. C.; Walborn, S. P.; Tasca, D. S.; Rudnicki, Łukasz

    2018-05-01

    Mutual unbiasedness of the eigenstates of phase-space operators—such as position and momentum, or their standard coarse-grained versions—exists only in the limiting case of infinite squeezing. In Phys. Rev. Lett. 120, 040403 (2018), 10.1103/PhysRevLett.120.040403, it was shown that mutual unbiasedness can be recovered for periodic coarse graining of these two operators. Here we investigate mutual unbiasedness of coarse-grained measurements for more than two phase-space variables. We show that mutual unbiasedness can be recovered between periodic coarse graining of any two nonparallel phase-space operators. We illustrate these results through optics experiments, using the fractional Fourier transform to prepare and measure mutually unbiased phase-space variables. The differences between two and three mutually unbiased measurements is discussed. Our results contribute to bridging the gap between continuous and discrete quantum mechanics, and they could be useful in quantum-information protocols.

  4. Coarse graining from variationally enhanced sampling applied to the Ginzburg–Landau model

    Science.gov (United States)

    Invernizzi, Michele; Valsson, Omar; Parrinello, Michele

    2017-01-01

    A powerful way to deal with a complex system is to build a coarse-grained model capable of catching its main physical features, while being computationally affordable. Inevitably, such coarse-grained models introduce a set of phenomenological parameters, which are often not easily deducible from the underlying atomistic system. We present a unique approach to the calculation of these parameters, based on the recently introduced variationally enhanced sampling method. It allows us to obtain the parameters from atomistic simulations, providing thus a direct connection between the microscopic and the mesoscopic scale. The coarse-grained model we consider is that of Ginzburg–Landau, valid around a second-order critical point. In particular, we use it to describe a Lennard–Jones fluid in the region close to the liquid–vapor critical point. The procedure is general and can be adapted to other coarse-grained models. PMID:28292890

  5. Renormalization group in modern physics

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1988-01-01

    Renormalization groups used in diverse fields of theoretical physics are considered. The discussion is based upon functional formulation of group transformations. This attitude enables development of a general method by using the notion of functional self-similarity which generalizes the usual self-similarity connected with power similarity laws. From this point of view the authors present a simple derivation of the renorm-group (RG) in QFT liberated from ultra-violet divergences philosophy, discuss the RG approach in other fields of physics and compare different RG's

  6. The renormalization group and lattice QCD

    International Nuclear Information System (INIS)

    Gupta, R.

    1989-01-01

    This report discusses the following topics: scaling of thermodynamic quantities and critical exponents; scaling relations; block spin idea of Kadanoff; exact RG solution of the 1-d Ising model; Wilson's formulation of the renormalization group; linearized transformation matrix and classification of exponents; derivation of exponents from the eigenvalues of Τ αβ ; simple field theory: the gaussian model; linear renormalization group transformations; numerical methods: MCRG; block transformations for 4-d SU(N) LGT; asymptotic freedom makes QCD simple; non-perturbative β-function and scaling; and the holy grail: the renormalized trajectory

  7. Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

    International Nuclear Information System (INIS)

    Patrone, Paul N.; Rosch, Thomas W.; Phelan, Frederick R.

    2016-01-01

    Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address this problem. The key idea behind our approach is to introduce a Bayesian correction algorithm that uses functional derivatives of CG simulations to rapidly and inexpensively recalibrate initial estimates f 0 of forces anchored by standard methods such as force-matching. Taking density-temperature relationships as a running example, we demonstrate that this algorithm, in concert with various interpolation schemes, can be used to efficiently compute physically reasonable force curves on a fine grid of state-points. Importantly, we show that our workflow is robust to several choices available to the modeler, including the interpolation schemes and tools used to construct f 0 . In a related vein, we also demonstrate that our approach can speed up coarse-graining by reducing the number of atomistic simulations needed as inputs to standard methods for generating CG forces.

  8. Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

    Science.gov (United States)

    Patrone, Paul N.; Rosch, Thomas W.; Phelan, Frederick R.

    2016-04-01

    Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics. In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty quantification and numerical analysis, to address this problem. The key idea behind our approach is to introduce a Bayesian correction algorithm that uses functional derivatives of CG simulations to rapidly and inexpensively recalibrate initial estimates f0 of forces anchored by standard methods such as force-matching. Taking density-temperature relationships as a running example, we demonstrate that this algorithm, in concert with various interpolation schemes, can be used to efficiently compute physically reasonable force curves on a fine grid of state-points. Importantly, we show that our workflow is robust to several choices available to the modeler, including the interpolation schemes and tools used to construct f0. In a related vein, we also demonstrate that our approach can speed up coarse-graining by reducing the number of atomistic simulations needed as inputs to standard methods for generating CG forces.

  9. MT-ADRES: Multithreading on Coarse-Grained Reconfigurable Architecture

    DEFF Research Database (Denmark)

    Wu, Kehuai; Kanstein, Andreas; Madsen, Jan

    2007-01-01

    The coarse-grained reconfigurable architecture ADRES (Architecture for Dynamically Reconfigurable Embedded Systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high-ILP archi......The coarse-grained reconfigurable architecture ADRES (Architecture for Dynamically Reconfigurable Embedded Systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high......-ILP architectures achieve only low parallelism when executing partially sequential code segments, which is also known as Amdahl’s law, this paper proposes to extend ADRES to MT-ADRES (Multi-Threaded ADRES) to also exploit thread-level parallelism. On MT-ADRES architectures, the array can be partitioned in multiple...

  10. Systematic and simulation-free coarse graining of homopolymer melts: A structure-based study

    International Nuclear Information System (INIS)

    Yang, Delian; Wang, Qiang

    2015-01-01

    We propose a systematic and simulation-free strategy for coarse graining of homopolymer melts, where each chain of N m monomers is uniformly divided into N segments, with the spatial position of each segment corresponding to the center-of-mass of its monomers. We use integral-equation theories suitable for the study of equilibrium properties of polymers, instead of many-chain molecular simulations, to obtain the structural and thermodynamic properties of both original and coarse-grained (CG) systems, and quantitatively examine how the effective pair potentials between CG segments and the thermodynamic properties of CG systems vary with N. Our systematic and simulation-free strategy is much faster than those using many-chain simulations, thus effectively solving the transferability problem in coarse graining, and provides the quantitative basis for choosing the appropriate N-values. It also avoids the problems caused by finite-size effects and statistical uncertainties in many-chain simulations. Taking the simple hard-core Gaussian thread model [K. S. Schweizer and J. G. Curro, Chem. Phys. 149, 105 (1990)] as the original system, we demonstrate our strategy applied to structure-based coarse graining, which is quite general and versatile, and compare in detail the various integral-equation theories and closures for coarse graining. Our numerical results show that the effective CG potentials for various N and closures can be collapsed approximately onto the same curve, and that structure-based coarse graining cannot give thermodynamic consistency between original and CG systems at any N < N m

  11. Coarse Grained Molecular Dynamics Simulations of Transmembrane Protein-Lipid Systems

    Directory of Open Access Journals (Sweden)

    Peter Spijker

    2010-06-01

    Full Text Available Many biological cellular processes occur at the micro- or millisecond time scale. With traditional all-atom molecular modeling techniques it is difficult to investigate the dynamics of long time scales or large systems, such as protein aggregation or activation. Coarse graining (CG can be used to reduce the number of degrees of freedom in such a system, and reduce the computational complexity. In this paper the first version of a coarse grained model for transmembrane proteins is presented. This model differs from other coarse grained protein models due to the introduction of a novel angle potential as well as a hydrogen bonding potential. These new potentials are used to stabilize the backbone. The model has been validated by investigating the adaptation of the hydrophobic mismatch induced by the insertion of WALP-peptides into a lipid membrane, showing that the first step in the adaptation is an increase in the membrane thickness, followed by a tilting of the peptide.

  12. Coarse-grain modelling of protein-protein interactions

    NARCIS (Netherlands)

    Baaden, Marc; Marrink, Siewert J.

    2013-01-01

    Here, we review recent advances towards the modelling of protein-protein interactions (PPI) at the coarse-grained (CG) level, a technique that is now widely used to understand protein affinity, aggregation and self-assembly behaviour. PPI models of soluble proteins and membrane proteins are

  13. Effects of coarse-graining on the scaling behavior of long-range correlated and anti-correlated signals

    OpenAIRE

    Xu, Yinlin; Ma, Qianli D.Y.; Schmitt, Daniel T.; Bernaola-Galván, Pedro; Ivanov, Plamen Ch.

    2011-01-01

    We investigate how various coarse-graining methods affect the scaling properties of long-range power-law correlated and anti-correlated signals, quantified by the detrended fluctuation analysis. Specifically, for coarse-graining in the magnitude of a signal, we consider (i) the Floor, (ii) the Symmetry and (iii) the Centro-Symmetry coarse-graining methods. We find, that for anti-correlated signals coarse-graining in the magnitude leads to a crossover to random behavior at large scales, and th...

  14. Parametrizing coarse grained models for molecular systems at equilibrium

    KAUST Repository

    Kalligiannaki, Evangelia; Chazirakis, A.; Tsourtis, A.; Katsoulakis, M. A.; Plechá č, P.; Harmandaris, V.

    2016-01-01

    Hierarchical coarse graining of atomistic molecular systems at equilibrium has been an intensive research topic over the last few decades. In this work we (a) review theoretical and numerical aspects of different parametrization methods (structural-based, force matching and relative entropy) to derive the effective interaction potential between coarse-grained particles. All methods approximate the many body potential of mean force; resulting, however, in different optimization problems. (b) We also use a reformulation of the force matching method by introducing a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (E. Kalligiannaki, et al., J. Chem. Phys. 2015). We apply and compare these methods to: (a) a benchmark system of two isolated methane molecules; (b) methane liquid; (c) water; and (d) an alkane fluid. Differences between the effective interactions, derived from the various methods, are found that depend on the actual system under study. The results further reveal the relation of the various methods and the sensitivities that may arise in the implementation of numerical methods used in each case.

  15. Parametrizing coarse grained models for molecular systems at equilibrium

    KAUST Repository

    Kalligiannaki, Evangelia

    2016-10-18

    Hierarchical coarse graining of atomistic molecular systems at equilibrium has been an intensive research topic over the last few decades. In this work we (a) review theoretical and numerical aspects of different parametrization methods (structural-based, force matching and relative entropy) to derive the effective interaction potential between coarse-grained particles. All methods approximate the many body potential of mean force; resulting, however, in different optimization problems. (b) We also use a reformulation of the force matching method by introducing a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (E. Kalligiannaki, et al., J. Chem. Phys. 2015). We apply and compare these methods to: (a) a benchmark system of two isolated methane molecules; (b) methane liquid; (c) water; and (d) an alkane fluid. Differences between the effective interactions, derived from the various methods, are found that depend on the actual system under study. The results further reveal the relation of the various methods and the sensitivities that may arise in the implementation of numerical methods used in each case.

  16. The Coarse-Grained/Fine-Grained Logic Interface in FPGAs with Embedded Floating-Point Arithmetic Units

    Directory of Open Access Journals (Sweden)

    Chi Wai Yu

    2008-01-01

    Full Text Available This paper examines the interface between fine-grained and coarse-grained programmable logic in FPGAs. Specifically, it presents an empirical study that covers the location, pin arrangement, and interconnect between embedded floating point units (FPUs and the fine-grained logic fabric in FPGAs. It also studies this interface in FPGAs which contain both FPUs and embedded memories. The results show that (1 FPUs should have a square aspect ratio; (2 they should be positioned near the center of the FPGA; (3 their I/O pins should be arranged around all four sides of the FPU; (4 embedded memory should be located between the FPUs; and (5 connecting higher I/O density coarse-grained blocks increases the demand for routing resources. The hybrid FPGAs with embedded memory required 12% wider channels than the case where embedded memory is not used.

  17. Path-space variational inference for non-equilibrium coarse-grained systems

    International Nuclear Information System (INIS)

    Harmandaris, Vagelis; Kalligiannaki, Evangelia; Katsoulakis, Markos; Plecháč, Petr

    2016-01-01

    In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirely data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.

  18. Path-space variational inference for non-equilibrium coarse-grained systems

    Energy Technology Data Exchange (ETDEWEB)

    Harmandaris, Vagelis, E-mail: harman@uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete (Greece); Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), IACM/FORTH, GR-71110 Heraklion (Greece); Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete (Greece); Katsoulakis, Markos, E-mail: markos@math.umass.edu [Department of Mathematics and Statistics, University of Massachusetts at Amherst (United States); Plecháč, Petr, E-mail: plechac@math.udel.edu [Department of Mathematical Sciences, University of Delaware, Newark, Delaware (United States)

    2016-06-01

    In this paper we discuss information-theoretic tools for obtaining optimized coarse-grained molecular models for both equilibrium and non-equilibrium molecular simulations. The latter are ubiquitous in physicochemical and biological applications, where they are typically associated with coupling mechanisms, multi-physics and/or boundary conditions. In general the non-equilibrium steady states are not known explicitly as they do not necessarily have a Gibbs structure. The presented approach can compare microscopic behavior of molecular systems to parametric and non-parametric coarse-grained models using the relative entropy between distributions on the path space and setting up a corresponding path-space variational inference problem. The methods can become entirely data-driven when the microscopic dynamics are replaced with corresponding correlated data in the form of time series. Furthermore, we present connections and generalizations of force matching methods in coarse-graining with path-space information methods. We demonstrate the enhanced transferability of information-based parameterizations to different observables, at a specific thermodynamic point, due to information inequalities. We discuss methodological connections between information-based coarse-graining of molecular systems and variational inference methods primarily developed in the machine learning community. However, we note that the work presented here addresses variational inference for correlated time series due to the focus on dynamics. The applicability of the proposed methods is demonstrated on high-dimensional stochastic processes given by overdamped and driven Langevin dynamics of interacting particles.

  19. Comparison of coarse-grained (MARTINI) and atomistic molecular ...

    Indian Academy of Sciences (India)

    Rajat Desikan

    as the root mean square deviation (RMSD) histograms and the inner pore radius profiles from ... ever coarse-grained simulations of membrane-proteins ..... from the MARTINI simulations show greater fluctuations than the all-atom simulations.

  20. Coarse grainings and irreversibility in quantum field theory

    International Nuclear Information System (INIS)

    Anastopoulos, C.

    1997-01-01

    In this paper we are interested in studying coarse graining in field theories using the language of quantum open systems. Motivated by the ideas of Hu and Calzetta on correlation histories we employ the Zwanzig projection technique to obtain evolution equations for relevant observables in self-interacting scalar field theories. Our coarse-graining operation consists in concentrating solely on the evolution of the correlation functions of degree less than n, a treatment which corresponds to the familiar truncation of the BBKGY hierarchy at the nth level. We derive the equations governing the evolution of mean-field and two-point functions thus identifying the terms corresponding to dissipation and noise. We discuss possible applications of our formalism, the emergence of classical behavior, and the connection to the decoherent histories framework. copyright 1997 The American Physical Society

  1. Coarse grained model for semiquantitative lipid simulations

    NARCIS (Netherlands)

    Marrink, SJ; de Vries, AH; Mark, AE

    2004-01-01

    This paper describes the parametrization of a new coarse grained (CG) model for lipid and surfactant systems. Reduction of the number of degrees of freedom together with the use of short range potentials makes it computationally very efficient. Compared to atomistic models a gain of 3-4 orders of

  2. Coarse-grained stochastic processes and kinetic Monte Carlo simulators for the diffusion of interacting particles

    Science.gov (United States)

    Katsoulakis, Markos A.; Vlachos, Dionisios G.

    2003-11-01

    We derive a hierarchy of successively coarse-grained stochastic processes and associated coarse-grained Monte Carlo (CGMC) algorithms directly from the microscopic processes as approximations in larger length scales for the case of diffusion of interacting particles on a lattice. This hierarchy of models spans length scales between microscopic and mesoscopic, satisfies a detailed balance, and gives self-consistent fluctuation mechanisms whose noise is asymptotically identical to the microscopic MC. Rigorous, detailed asymptotics justify and clarify these connections. Gradient continuous time microscopic MC and CGMC simulations are compared under far from equilibrium conditions to illustrate the validity of our theory and delineate the errors obtained by rigorous asymptotics. Information theory estimates are employed for the first time to provide rigorous error estimates between the solutions of microscopic MC and CGMC, describing the loss of information during the coarse-graining process. Simulations under periodic boundary conditions are used to verify the information theory error estimates. It is shown that coarse-graining in space leads also to coarse-graining in time by q2, where q is the level of coarse-graining, and overcomes in part the hydrodynamic slowdown. Operation counting and CGMC simulations demonstrate significant CPU savings in continuous time MC simulations that vary from q3 for short potentials to q4 for long potentials. Finally, connections of the new coarse-grained stochastic processes to stochastic mesoscopic and Cahn-Hilliard-Cook models are made.

  3. Conservative and dissipative force field for simulation of coarse-grained alkane molecules: A bottom-up approach

    Energy Technology Data Exchange (ETDEWEB)

    Trément, Sébastien; Rousseau, Bernard, E-mail: bernard.rousseau@u-psud.fr [Laboratoire de Chimie-Physique, UMR 8000 CNRS, Université Paris-Sud, Orsay (France); Schnell, Benoît; Petitjean, Laurent; Couty, Marc [Manufacture Française des Pneumatiques MICHELIN, Centre de Ladoux, 23 place des Carmes, 63000 Clermont-Ferrand (France)

    2014-04-07

    We apply operational procedures available in the literature to the construction of coarse-grained conservative and friction forces for use in dissipative particle dynamics (DPD) simulations. The full procedure rely on a bottom-up approach: large molecular dynamics trajectories of n-pentane and n-decane modeled with an anisotropic united atom model serve as input for the force field generation. As a consequence, the coarse-grained model is expected to reproduce at least semi-quantitatively structural and dynamical properties of the underlying atomistic model. Two different coarse-graining levels are studied, corresponding to five and ten carbon atoms per DPD bead. The influence of the coarse-graining level on the generated force fields contributions, namely, the conservative and the friction part, is discussed. It is shown that the coarse-grained model of n-pentane correctly reproduces self-diffusion and viscosity coefficients of real n-pentane, while the fully coarse-grained model for n-decane at ambient temperature over-predicts diffusion by a factor of 2. However, when the n-pentane coarse-grained model is used as a building block for larger molecule (e.g., n-decane as a two blobs model), a much better agreement with experimental data is obtained, suggesting that the force field constructed is transferable to large macro-molecular systems.

  4. Adaptive resolution simulation of polarizable supramolecular coarse-grained water models

    International Nuclear Information System (INIS)

    Zavadlav, Julija; Praprotnik, Matej; Melo, Manuel N.; Marrink, Siewert J.

    2015-01-01

    Multiscale simulations methods, such as adaptive resolution scheme, are becoming increasingly popular due to their significant computational advantages with respect to conventional atomistic simulations. For these kind of simulations, it is essential to develop accurate multiscale water models that can be used to solvate biophysical systems of interest. Recently, a 4-to-1 mapping was used to couple the bundled-simple point charge water with the MARTINI model. Here, we extend the supramolecular mapping to coarse-grained models with explicit charges. In particular, the two tested models are the polarizable water and big multiple water models associated with the MARTINI force field. As corresponding coarse-grained representations consist of several interaction sites, we couple orientational degrees of freedom of the atomistic and coarse-grained representations via a harmonic energy penalty term. This additional energy term aligns the dipole moments of both representations. We test this coupling by studying the system under applied static external electric field. We show that our approach leads to the correct reproduction of the relevant structural and dynamical properties

  5. Renormalization group in statistical physics - momentum and real spaces

    International Nuclear Information System (INIS)

    Yukalov, V.I.

    1988-01-01

    Two variants of the renormalization group approach in statistical physics are considered, the renormalization group in the momentum and the renormalization group in the real spaces. Common properties of these methods and their differences are cleared up. A simple model for investigating the crossover between different universality classes is suggested. 27 refs

  6. Renormalization group theory of critical phenomena

    International Nuclear Information System (INIS)

    Menon, S.V.G.

    1995-01-01

    Renormalization group theory is a framework for describing those phenomena that involve a multitude of scales of variations of microscopic quantities. Systems in the vicinity of continuous phase transitions have spatial correlations at all length scales. The renormalization group theory and the pertinent background material are introduced and applied to some important problems in this monograph. The monograph begins with a historical survey of thermal phase transitions. The background material leading to the renormalization group theory is covered in the first three chapters. Then, the basic techniques of the theory are introduced and applied to magnetic critical phenomena in the next four chapters. The momentum space approach as well as the real space techniques are, thus, discussed in detail. Finally, brief outlines of applications of the theory to some of the related areas are presented in the last chapter. (author)

  7. Renormalization Group and Phase Transitions in Spin, Gauge, and QCD Like Theories

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yuzhi [Univ. of Iowa, Iowa City, IA (United States)

    2013-08-01

    In this thesis, we study several different renormalization group (RG) methods, including the conventional Wilson renormalization group, Monte Carlo renormalization group (MCRG), exact renormalization group (ERG, or sometimes called functional RG), and tensor renormalization group (TRG).

  8. Similarity renormalization group evolution of N N interactions within a subtractive renormalization scheme

    Directory of Open Access Journals (Sweden)

    Durães F.O.

    2010-04-01

    Full Text Available We apply the similarity renormalization group (SRG approach to evolve a nucleon-nucleon (N N interaction in leading-order (LO chiral effective field theory (ChEFT, renormalized within the framework of the subtracted kernel method (SKM. We derive a fixed-point interaction and show the renormalization group (RG invariance in the SKM approach. We also compare the evolution of N N potentials with the subtraction scale through a SKM RG equation in the form of a non-relativistic Callan-Symanzik (NRCS equation and the evolution with the similarity cutoff through the SRG transformation.

  9. Effects of coarse-graining on the scaling behavior of long-range correlated and anti-correlated signals.

    Science.gov (United States)

    Xu, Yinlin; Ma, Qianli D Y; Schmitt, Daniel T; Bernaola-Galván, Pedro; Ivanov, Plamen Ch

    2011-11-01

    We investigate how various coarse-graining (signal quantization) methods affect the scaling properties of long-range power-law correlated and anti-correlated signals, quantified by the detrended fluctuation analysis. Specifically, for coarse-graining in the magnitude of a signal, we consider (i) the Floor, (ii) the Symmetry and (iii) the Centro-Symmetry coarse-graining methods. We find that for anti-correlated signals coarse-graining in the magnitude leads to a crossover to random behavior at large scales, and that with increasing the width of the coarse-graining partition interval Δ, this crossover moves to intermediate and small scales. In contrast, the scaling of positively correlated signals is less affected by the coarse-graining, with no observable changes when Δ 1 a crossover appears at small scales and moves to intermediate and large scales with increasing Δ. For very rough coarse-graining (Δ > 3) based on the Floor and Symmetry methods, the position of the crossover stabilizes, in contrast to the Centro-Symmetry method where the crossover continuously moves across scales and leads to a random behavior at all scales; thus indicating a much stronger effect of the Centro-Symmetry compared to the Floor and the Symmetry method. For coarse-graining in time, where data points are averaged in non-overlapping time windows, we find that the scaling for both anti-correlated and positively correlated signals is practically preserved. The results of our simulations are useful for the correct interpretation of the correlation and scaling properties of symbolic sequences.

  10. FROM ATOMISTIC TO SYSTEMATIC COARSE-GRAINED MODELS FOR MOLECULAR SYSTEMS

    KAUST Repository

    Harmandaris, Vagelis

    2017-10-03

    The development of systematic (rigorous) coarse-grained mesoscopic models for complex molecular systems is an intense research area. Here we first give an overview of methods for obtaining optimal parametrized coarse-grained models, starting from detailed atomistic representation for high dimensional molecular systems. Different methods are described based on (a) structural properties (inverse Boltzmann approaches), (b) forces (force matching), and (c) path-space information (relative entropy). Next, we present a detailed investigation concerning the application of these methods in systems under equilibrium and non-equilibrium conditions. Finally, we present results from the application of these methods to model molecular systems.

  11. MT-ADRES: multi-threading on coarse-grained reconfigurable architecture

    DEFF Research Database (Denmark)

    Wu, Kehuai; Kanstein, Andreas; Madsen, Jan

    2008-01-01

    The coarse-grained reconfigurable architecture ADRES (architecture for dynamically reconfigurable embedded systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high-ILP archi......The coarse-grained reconfigurable architecture ADRES (architecture for dynamically reconfigurable embedded systems) and its compiler offer high instruction-level parallelism (ILP) to applications by means of a sparsely interconnected array of functional units and register files. As high......-ILP architectures achieve only low parallelism when executing partially sequential code segments, which is also known as Amdahl's law, this article proposes to extend ADRES to MT-ADRES (multi-threaded ADRES) to also exploit thread-level parallelism. On MT-ADRES architectures, the array can be partitioned...

  12. On the renormalization group equations of quantum electrodynamics

    International Nuclear Information System (INIS)

    Hirayama, Minoru

    1980-01-01

    The renormalization group equations of quantum electrodynamics are discussed. The solution of the Gell-Mann-Low equation is presented in a convenient form. The interrelation between the Nishijima-Tomozawa equation and the Gell-Mann-Low equation is clarified. The reciprocal effective charge, so to speak, turns out to play an important role to discuss renormalization group equations. Arguments are given that the reciprocal effective charge vanishes as the renormalization momentum tends to infinity. (author)

  13. Superplastic behavior of coarse-grained aluminum alloys

    NARCIS (Netherlands)

    Chezan, AR; De Hosson, JTM

    2005-01-01

    In this paper we concentrate on the superplastic behavior and the microstructural evolution of two coarse-grained Al alloys: Al-4.4w/oMg and Al-4.4w/oMg-0.4w/oCu. The values for the strain rate sensitivity index and activation energy suggest that solute drag on dislocation motion is an important

  14. Martini Coarse-Grained Force Field : Extension to Carbohydrates

    NARCIS (Netherlands)

    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

  15. Finite cluster renormalization and new two step renormalization group for Ising model

    International Nuclear Information System (INIS)

    Benyoussef, A.; El Kenz, A.

    1989-09-01

    New types of renormalization group theory using the generalized Callen identities are exploited in the study of the Ising model. Another type of two-step renormalization is proposed. Critical couplings and critical exponents y T and y H are calculated by these methods for square and simple cubic lattices, using different size clusters. (author). 17 refs, 2 tabs

  16. Zeta Functions, Renormalization Group Equations, and the Effective Action

    International Nuclear Information System (INIS)

    Hochberg, D.; Perez-Mercader, J.; Molina-Paris, C.; Visser, M.

    1998-01-01

    We demonstrate how to extract all the one-loop renormalization group equations for arbitrary quantum field theories from knowledge of an appropriate Seeley-DeWitt coefficient. By formally solving the renormalization group equations to one loop, we renormalization group improve the classical action and use this to derive the leading logarithms in the one-loop effective action for arbitrary quantum field theories. copyright 1998 The American Physical Society

  17. Renormalization group and fixed points in quantum field theory

    International Nuclear Information System (INIS)

    Hollowood, Timothy J.

    2013-01-01

    This Brief presents an introduction to the theory of the renormalization group in the context of quantum field theories of relevance to particle physics. Emphasis is placed on gaining a physical understanding of the running of the couplings. The Wilsonian version of the renormalization group is related to conventional perturbative calculations with dimensional regularization and minimal subtraction. An introduction is given to some of the remarkable renormalization group properties of supersymmetric theories.

  18. Coupling a nano-particle with isothermal fluctuating hydrodynamics: Coarse-graining from microscopic to mesoscopic dynamics

    Energy Technology Data Exchange (ETDEWEB)

    Español, Pep [Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141, E-28080 Madrid (Spain); Donev, Aleksandar [Dept. Física Fundamental, Universidad Nacional de Educación a Distancia, Aptdo. 60141, E-28080 Madrid (Spain); Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, New York 10012 (United States)

    2015-12-21

    We derive a coarse-grained description of the dynamics of a nanoparticle immersed in an isothermal simple fluid by performing a systematic coarse graining of the underlying microscopic dynamics. As coarse-grained or relevant variables, we select the position of the nanoparticle and the total mass and momentum density field of the fluid, which are locally conserved slow variables because they are defined to include the contribution of the nanoparticle. The theory of coarse graining based on the Zwanzing projection operator leads us to a system of stochastic ordinary differential equations that are closed in the relevant variables. We demonstrate that our discrete coarse-grained equations are consistent with a Petrov-Galerkin finite-element discretization of a system of formal stochastic partial differential equations which resemble previously used phenomenological models based on fluctuating hydrodynamics. Key to this connection between our “bottom-up” and previous “top-down” approaches is the use of the same dual orthogonal set of linear basis functions familiar from finite element methods (FEMs), both as a way to coarse-grain the microscopic degrees of freedom and as a way to discretize the equations of fluctuating hydrodynamics. Another key ingredient is the use of a “linear for spiky” weak approximation which replaces microscopic “fields” with a linear FE interpolant inside expectation values. For the irreversible or dissipative dynamics, we approximate the constrained Green-Kubo expressions for the dissipation coefficients with their equilibrium averages. Under suitable approximations, we obtain closed approximations of the coarse-grained dynamics in a manner which gives them a clear physical interpretation and provides explicit microscopic expressions for all of the coefficients appearing in the closure. Our work leads to a model for dilute nanocolloidal suspensions that can be simulated effectively using feasibly short molecular dynamics

  19. Optimization of renormalization group transformations in lattice gauge theory

    International Nuclear Information System (INIS)

    Lang, C.B.; Salmhofer, M.

    1988-01-01

    We discuss the dependence of the renormalization group flow on the choice of the renormalization group transformation (RGT). An optimal choice of the transformation's parameters should lead to a renormalized trajectory close to a few-parameter action. We apply a recently developed method to determine an optimal RGT to SU(2) lattice gauge theory and discuss the achieved improvement. (orig.)

  20. Wetting transitions: A functional renormalization-group approach

    International Nuclear Information System (INIS)

    Fisher, D.S.; Huse, D.A.

    1985-01-01

    A linear functional renormalization group is introduced as a framework in which to treat various wetting transitions of films on substrates. A unified treatment of the wetting transition in three dimensions with short-range interactions is given. The results of Brezin, Halperin, and Leibler in their three different regimes are reproduced along with new results on the multicritical behavior connecting the various regimes. In addition, the critical behavior as the coexistence curve is approached at complete wetting is analyzed. Wetting in the presence of long-range substrate-film interactions that fall off as power laws is also studied. The possible effects of the nonlinear terms in the renormalization group are examined briefly and it appears that they do not alter the critical behavior found using the truncated linear renormalization group

  1. Martini Coarse-Grained Force Field : Extension to RNA

    NARCIS (Netherlands)

    Uusitalo, Jaakko J.; Ingolfsson, Helgi I.; Marrink, Siewert J.; Faustino, Ignacio

    2017-01-01

    RNA has an important role not only as the messenger of genetic information but also as a regulator of gene expression. Given its central role in cell biology, there is significant interest in studying the structural and dynamic behavior of RNA in relation to other biomolecules. Coarse-grain

  2. Deformation bands in ⟨120⟩ grains in coarse-grained aluminium

    DEFF Research Database (Denmark)

    Bilde-Sørensen, Jørgen

    1986-01-01

    Coarse-grained aluminium, deformed in tension to a strain of 0.05, was examined in a scanning electron microscope by channelling contrast. Pronounced bands with a width typically of the order of 200 μm were found in some grains with an orientation close to [120]. When observed on surfaces close......)[011](111) and (a/2)[011](111). The Schmid factor for the highest stressed secondary systems has a local minimum of 0.245 at [120]. The application of Frank's equation shows that the only boundaries without long-range stresses that can be formed by combination of the two sets of dislocations, (a/2)- [011...

  3. Moving beyond Watson-Crick models of coarse grained DNA dynamics.

    Science.gov (United States)

    Linak, Margaret C; Tourdot, Richard; Dorfman, Kevin D

    2011-11-28

    DNA produces a wide range of structures in addition to the canonical B-form of double-stranded DNA. Some of these structures are stabilized by Hoogsteen bonds. We developed an experimentally parameterized, coarse-grained model that incorporates such bonds. The model reproduces many of the microscopic features of double-stranded DNA and captures the experimental melting curves for a number of short DNA hairpins, even when the open state forms complicated secondary structures. We demonstrate the utility of the model by simulating the folding of a thrombin aptamer, which contains G-quartets, and strand invasion during triplex formation. Our results highlight the importance of including Hoogsteen bonding in coarse-grained models of DNA.

  4. The Andatza coarse-grained turbidite system (westernmost Pyrenees: Stratigraphy, sedimentology and structural control

    Directory of Open Access Journals (Sweden)

    A. Bodego

    2017-06-01

    Full Text Available This is a field-based work that describes the stratigraphy and sedimentology of the Andatza Conglomerate Formation. Based on facies analysis three facies associations of a coarse-grained turbidite system and the related slope have been identified: (1 an inner fan of a turbidite system (or canyon and (2 a low- and (3 a high-gradient muddy slope respectively. The spatial distribution of the facies associations and the palaeocurrent analysis allow to interpret a depositional model for the Andatza Conglomerates consisting of an L-shaped, coarse-grained turbidite system, whose morphology was structurally controlled by synsedimentary basement-involved normal faults. The coarse-grained character of the turbidite system indicates the proximity of the source area, with the presence of a narrow shelf that fed the turbidite canyon from the north.

  5. Measuring Crack Length in Coarse Grain Ceramics

    Science.gov (United States)

    Salem, Jonathan A.; Ghosn, Louis J.

    2010-01-01

    Due to a coarse grain structure, crack lengths in precracked spinel specimens could not be measured optically, so the crack lengths and fracture toughness were estimated by strain gage measurements. An expression was developed via finite element analysis to correlate the measured strain with crack length in four-point flexure. The fracture toughness estimated by the strain gaged samples and another standardized method were in agreement.

  6. Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

    Energy Technology Data Exchange (ETDEWEB)

    Vögele, Martin [Institute for Computational Physics, University of Stuttgart, Stuttgart (Germany); Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt a. M. (Germany); Holm, Christian; Smiatek, Jens, E-mail: smiatek@icp.uni-stuttgart.de [Institute for Computational Physics, University of Stuttgart, Stuttgart (Germany)

    2015-12-28

    We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models.

  7. Coarse-grained simulations of polyelectrolyte complexes: MARTINI models for poly(styrene sulfonate) and poly(diallyldimethylammonium)

    International Nuclear Information System (INIS)

    Vögele, Martin; Holm, Christian; Smiatek, Jens

    2015-01-01

    We present simulations of aqueous polyelectrolyte complexes with new MARTINI models for the charged polymers poly(styrene sulfonate) and poly(diallyldimethylammonium). Our coarse-grained polyelectrolyte models allow us to study large length and long time scales with regard to chemical details and thermodynamic properties. The results are compared to the outcomes of previous atomistic molecular dynamics simulations and verify that electrostatic properties are reproduced by our MARTINI coarse-grained approach with reasonable accuracy. Structural similarity between the atomistic and the coarse-grained results is indicated by a comparison between the pair radial distribution functions and the cumulative number of surrounding particles. Our coarse-grained models are able to quantitatively reproduce previous findings like the correct charge compensation mechanism and a reduced dielectric constant of water. These results can be interpreted as the underlying reason for the stability of polyelectrolyte multilayers and complexes and validate the robustness of the proposed models

  8. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models.

    Science.gov (United States)

    Genheden, Samuel

    2017-10-01

    We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

  9. Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models

    Science.gov (United States)

    Genheden, Samuel

    2017-10-01

    We present the estimation of solvation free energies of small solutes in water, n-octanol and hexane using molecular dynamics simulations with two MARTINI models at different resolutions, viz. the coarse-grained (CG) and the hybrid all-atom/coarse-grained (AA/CG) models. From these estimates, we also calculate the water/hexane and water/octanol partition coefficients. More than 150 small, organic molecules were selected from the Minnesota solvation database and parameterized in a semi-automatic fashion. Using either the CG or hybrid AA/CG models, we find considerable deviations between the estimated and experimental solvation free energies in all solvents with mean absolute deviations larger than 10 kJ/mol, although the correlation coefficient is between 0.55 and 0.75 and significant. There is also no difference between the results when using the non-polarizable and polarizable water model, although we identify some improvements when using the polarizable model with the AA/CG solutes. In contrast to the estimated solvation energies, the estimated partition coefficients are generally excellent with both the CG and hybrid AA/CG models, giving mean absolute deviations between 0.67 and 0.90 log units and correlation coefficients larger than 0.85. We analyze the error distribution further and suggest avenues for improvements.

  10. Renormalization Group in different fields of theoretical physics

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1992-02-01

    A very simple and general approach to the symmetry that is widely known as a Renormalization Group symmetry is presented. It essentially uses a functional formulation of group transformations that can be considered as a generalization of self-similarity transformations well known in mathematical physics since last century. This generalized Functional Self-Similarity symmetry and corresponding group transformations are discussed first for a number of simple physical problems taken from diverse fields of classical physics as well as for QED. Then we formulate the Renorm-Group Method as a regular procedure that essentially improves the approximate solutions near the singularity. After that we discuss relations between different formulations of Renormalization Group as they appear in various parts of a modern theoretical physics. Finally we present several topics of RGM application in modern QFT. (author)

  11. Loop overhead reduction techniques for coarse grained reconfigurable architectures

    NARCIS (Netherlands)

    Vadivel, K.; Wijtvliet, M.; Jordans, R.; Corporaal, H.

    2017-01-01

    Due to their flexibility and high performance, Coarse Grained Reconfigurable Array (CGRA) are a topic of increasing research interest. However, CGRAs also have the potential to achieve very high energy efficiency in comparison to other reconfigurable architectures when hardware optimizations are

  12. Hierarchical coarse-graining transform.

    Science.gov (United States)

    Pancaldi, Vera; King, Peter R; Christensen, Kim

    2009-03-01

    We present a hierarchical transform that can be applied to Laplace-like differential equations such as Darcy's equation for single-phase flow in a porous medium. A finite-difference discretization scheme is used to set the equation in the form of an eigenvalue problem. Within the formalism suggested, the pressure field is decomposed into an average value and fluctuations of different kinds and at different scales. The application of the transform to the equation allows us to calculate the unknown pressure with a varying level of detail. A procedure is suggested to localize important features in the pressure field based only on the fine-scale permeability, and hence we develop a form of adaptive coarse graining. The formalism and method are described and demonstrated using two synthetic toy problems.

  13. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    Energy Technology Data Exchange (ETDEWEB)

    Markutsya, Sergiy [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Lamm, Monica H., E-mail: mhlamm@iastate.edu [Ames Laboratory, Iowa State University, Ames, Iowa 50011 (United States); Department of Chemical and Biological Engineering, Iowa State University, Ames, Iowa 50011 (United States)

    2014-11-07

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems.

  14. A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

    International Nuclear Information System (INIS)

    Markutsya, Sergiy; Lamm, Monica H.

    2014-01-01

    We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems

  15. Free-energy coarse-grained potential for C60

    International Nuclear Information System (INIS)

    Edmunds, D. M.; Tangney, P.; Vvedensky, D. D.; Foulkes, W. M. C.

    2015-01-01

    We propose a new deformable free energy method for generating a free-energy coarse-graining potential for C 60 . Potentials generated from this approach exhibit a strong temperature dependence and produce excellent agreement with benchmark fully atomistic molecular dynamics simulations. Parameter sets for analytical fits to this potential are provided at four different temperatures

  16. Shear localization and microstructure in coarse grained beta titanium alloy

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bingfeng, E-mail: biw009@ucsd.edu [State Key Laboratory for Powder Metallurgy, Central South University, Changsha, Hunan (China); School of Materials Science and Engineering, Central South University, Changsha, Hunan (China); Department of Mechanical and Aerospace Engineering, University of California, San Diego, United States of America (United States); Key Lab of Nonferrous Materials, Ministry of Education, Central South University, Changsha, Hunan (China); Wang, Xiaoyan [State Key Laboratory for Powder Metallurgy, Central South University, Changsha, Hunan (China); School of Materials Science and Engineering, Central South University, Changsha, Hunan (China); Li, Zezhou [Department of Mechanical and Aerospace Engineering, University of California, San Diego, United States of America (United States); Ma, Rui [School of Materials Science and Engineering, Central South University, Changsha, Hunan (China); Zhao, Shiteng [Department of Mechanical and Aerospace Engineering, University of California, San Diego, United States of America (United States); Xie, Fangyu [State Key Laboratory for Powder Metallurgy, Central South University, Changsha, Hunan (China); School of Materials Science and Engineering, Central South University, Changsha, Hunan (China); Zhang, Xiaoyong [State Key Laboratory for Powder Metallurgy, Central South University, Changsha, Hunan (China)

    2016-01-15

    Adiabatic shear localization plays an important role in the deformation and failure of the coarse grained beta titanium alloy Ti-5 Al-5 Mo-5 V-1 Cr-1 Fe with grain size about 1 mm at high strain rate deformation. Hat shaped specimens with different nominal shear strains are used to induce the formation of shear bands under the controlled shock-loading experiments. The true stress in the specimens can reach about 1040 MPa where the strain is about 1.83. The whole shear localization process lasts about 35 μs. The microstructures within the shear band are investigated by optical microscopy, scanning electron microscopy / electron backscatter diffraction, and transmission electron microscopy. The results show that the width of the shear bands decreases with increasing nominal shear strain, and the grains in the transition region near the shear band are elongated along the shear band, and the core of the shear band consists of the ultrafine deformed grains with width of 0.1 μm and heavy dislocations. With the aims of accommodating the imposed shear strain and maintaining neighboring grain compatibility, the grain subdivision continues to take place within the band. A fiber texture is formed in the core of the shear band. The calculated temperature rise in the shear band can reach about 722 K. Dynamic recovery is responsible for the formation of the microstructure in coarse grained beta titanium alloy.

  17. Systematic coarse-graining of the dynamics of entangled polymer melts: the road from chemistry to rheology

    International Nuclear Information System (INIS)

    Padding, J T; Briels, W J

    2011-01-01

    For optimal processing and design of entangled polymeric materials it is important to establish a rigorous link between the detailed molecular composition of the polymer and the viscoelastic properties of the macroscopic melt. We review current and past computer simulation techniques and critically assess their ability to provide such a link between chemistry and rheology. We distinguish between two classes of coarse-graining levels, which we term coarse-grained molecular dynamics (CGMD) and coarse-grained stochastic dynamics (CGSD). In CGMD the coarse-grained beads are still relatively hard, thus automatically preventing bond crossing. This also implies an upper limit on the number of atoms that can be lumped together (up to five backbone carbon atoms) and therefore on the longest chain lengths that can be studied. To reach a higher degree of coarse-graining, in CGSD many more atoms are lumped together (more than ten backbone carbon atoms), leading to relatively soft beads. In that case friction and stochastic forces dominate the interactions, and action must be undertaken to prevent bond crossing. We also review alternative methods that make use of the tube model of polymer dynamics, by obtaining the entanglement characteristics through a primitive path analysis and by simulation of a primitive chain network. We finally review super-coarse-grained methods in which an entire polymer is represented by a single particle, and comment on ways to include memory effects and transient forces. (topical review)

  18. Quantum field theory and phase transitions: universality and renormalization group

    International Nuclear Information System (INIS)

    Zinn-Justin, J.

    2003-08-01

    In the quantum field theory the problem of infinite values has been solved empirically through a method called renormalization, this method is satisfying only in the framework of renormalization group. It is in the domain of statistical physics and continuous phase transitions that these issues are the easiest to discuss. Within the framework of a course in theoretical physics the author introduces the notions of continuous limits and universality in stochastic systems operating with a high number of freedom degrees. It is shown that quasi-Gaussian and mean field approximation are unable to describe phase transitions in a satisfying manner. A new concept is required: it is the notion of renormalization group whose fixed points allow us to understand universality beyond mean field. The renormalization group implies the idea that long distance correlations near the transition temperature might be described by a statistical field theory that is a quantum field in imaginary time. Various forms of renormalization group equations are presented and solved in particular boundary limits, namely for fields with high numbers of components near the dimensions 4 and 2. The particular case of exact renormalization group is also introduced. (A.C.)

  19. Time evolution as refining, coarse graining and entangling

    International Nuclear Information System (INIS)

    Dittrich, Bianca; Steinhaus, Sebastian

    2014-01-01

    We argue that refining, coarse graining and entangling operators can be obtained from time evolution operators. This applies in particular to geometric theories, such as spin foams. We point out that this provides a construction principle for the physical vacuum in quantum gravity theories and more generally allows construction of a (cylindrically) consistent continuum limit of the theory. (paper)

  20. Time evolution as refining, coarse graining and entangling

    Science.gov (United States)

    Dittrich, Bianca; Steinhaus, Sebastian

    2014-12-01

    We argue that refining, coarse graining and entangling operators can be obtained from time evolution operators. This applies in particular to geometric theories, such as spin foams. We point out that this provides a construction principle for the physical vacuum in quantum gravity theories and more generally allows construction of a (cylindrically) consistent continuum limit of the theory.

  1. Boltzmann rovibrational collisional coarse-grained model for internal energy excitation and dissociation in hypersonic flows.

    Science.gov (United States)

    Munafò, A; Panesi, M; Magin, T E

    2014-02-01

    A Boltzmann rovibrational collisional coarse-grained model is proposed to reduce a detailed kinetic mechanism database developed at NASA Ames Research Center for internal energy transfer and dissociation in N(2)-N interactions. The coarse-grained model is constructed by lumping the rovibrational energy levels of the N(2) molecule into energy bins. The population of the levels within each bin is assumed to follow a Boltzmann distribution at the local translational temperature. Excitation and dissociation rate coefficients for the energy bins are obtained by averaging the elementary rate coefficients. The energy bins are treated as separate species, thus allowing for non-Boltzmann distributions of their populations. The proposed coarse-grained model is applied to the study of nonequilibrium flows behind normal shock waves and within converging-diverging nozzles. In both cases, the flow is assumed inviscid and steady. Computational results are compared with those obtained by direct solution of the master equation for the rovibrational collisional model and a more conventional multitemperature model. It is found that the proposed coarse-grained model is able to accurately resolve the nonequilibrium dynamics of internal energy excitation and dissociation-recombination processes with only 20 energy bins. Furthermore, the proposed coarse-grained model provides a superior description of the nonequilibrium phenomena occurring in shock heated and nozzle flows when compared with the conventional multitemperature models.

  2. Introduction to the nonequilibrium functional renormalization group

    International Nuclear Information System (INIS)

    Berges, J.; Mesterházy, D.

    2012-01-01

    In these lectures we introduce the functional renormalization group out of equilibrium. While in thermal equilibrium typically a Euclidean formulation is adequate, nonequilibrium properties require real-time descriptions. For quantum systems specified by a given density matrix at initial time, a generating functional for real-time correlation functions can be written down using the Schwinger-Keldysh closed time path. This can be used to construct a nonequilibrium functional renormalization group along similar lines as for Euclidean field theories in thermal equilibrium. Important differences include the absence of a fluctuation-dissipation relation for general out-of-equilibrium situations. The nonequilibrium renormalization group takes on a particularly simple form at a fixed point, where the corresponding scale-invariant system becomes independent of the details of the initial density matrix. We discuss some basic examples, for which we derive a hierarchy of fixed point solutions with increasing complexity from vacuum and thermal equilibrium to nonequilibrium. The latter solutions are then associated to the phenomenon of turbulence in quantum field theory.

  3. Unique determination of the effective potential in terms of renormalization group functions

    International Nuclear Information System (INIS)

    Chishtie, F. A.; Hanif, T.; McKeon, D. G. C.; Steele, T. G.

    2008-01-01

    The perturbative effective potential V in the massless λφ 4 model with a global O(N) symmetry is uniquely determined to all orders by the renormalization group functions alone when the Coleman-Weinberg renormalization condition (d 4 V/dφ 4 )| φ=μ =λ is used, where μ represents the renormalization scale. Systematic methods are developed to express the n-loop effective potential in the Coleman-Weinberg scheme in terms of the known n-loop minimal-subtraction (MS) renormalization group functions. Moreover, it also proves possible to sum the leading- and subsequent-to-leading-logarithm contributions to V. An essential element of this analysis is a conversion of the renormalization group functions in the Coleman-Weinberg scheme to the renormalization group functions in the MS scheme. As an example, the explicit five-loop effective potential is obtained from the known five-loop MS renormalization group functions and we explicitly sum the leading-logarithm, next-to-leading-logarithm, and further subleading-logarithm contributions to V. Extensions of these results to massless scalar QED are also presented. Because massless scalar QED has two couplings, conversion of the renormalization group functions from the MS scheme to the Coleman-Weinberg scheme requires the use of multiscale renormalization group methods.

  4. Coarse-graining complex dynamics

    DEFF Research Database (Denmark)

    Sibani, Paolo

    2013-01-01

    Continuous Time Random Walks (CTRW) are widely used to coarse-grain the evolution of systems jumping from a metastable sub-set of their configuration space, or trap, to another via rare intermittent events. The multi-scaled behavior typical of complex dynamics is provided by a fat...... macroscopic variables all produce identical long time relaxation behaviors. Hence, CTRW shed no light on the link between microscopic and macroscopic dynamics. We then highlight how a more recent approach, Record Dynamics (RD) provides a viable alternative, based on a very different set of physical ideas......: while CTRW make use of a renewal process involving identical traps of infinite size, RD embodies a dynamical entrenchment into a hierarchy of traps which are finite in size and possess different degrees of meta-stability. We show in particular how RD produces the stretched exponential, power...

  5. Information Theoretic Tools for Parameter Fitting in Coarse Grained Models

    KAUST Repository

    Kalligiannaki, Evangelia; Harmandaris, Vagelis; Katsoulakis, Markos A.; Plechac, Petr

    2015-01-01

    We study the application of information theoretic tools for model reduction in the case of systems driven by stochastic dynamics out of equilibrium. The model/dimension reduction is considered by proposing parametrized coarse grained dynamics

  6. Premelting, fluctuations, and coarse-graining of water-ice interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Limmer, David T., E-mail: dlimmer@princeton.edu [Princeton Center for Theoretical Science, Princeton University, Princeton, New Jersey 08540 (United States); Chandler, David [Department of Chemistry, University of California, Berkeley, California 94609 (United States)

    2014-11-14

    Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature.

  7. Premelting, fluctuations, and coarse-graining of water-ice interfaces

    Science.gov (United States)

    Limmer, David T.; Chandler, David

    2014-11-01

    Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature.

  8. Premelting, fluctuations, and coarse-graining of water-ice interfaces

    International Nuclear Information System (INIS)

    Limmer, David T.; Chandler, David

    2014-01-01

    Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature

  9. Premelting, fluctuations, and coarse-graining of water-ice interfaces.

    Science.gov (United States)

    Limmer, David T; Chandler, David

    2014-11-14

    Using statistical field theory supplemented with molecular dynamics simulations, we consider premelting on the surface of ice as a generic consequence of broken hydrogen bonds at the boundary between the condensed and gaseous phases. A procedure for coarse-graining molecular configurations onto a continuous scalar order parameter field is discussed, which provides a convenient representation of the interface between locally crystal-like and locally liquid-like regions. A number of interfacial properties are straightforwardly evaluated using this procedure such as the average premelting thickness and surface tension. The temperature and system size dependence of the premelting layer thickness calculated in this way confirms the characteristic logarithmic growth expected for the scalar field theory that the system is mapped onto through coarse-graining, though remains finite due to long-ranged interactions. Finally, from explicit simulations the existence of a premelting layer is shown to be insensitive to bulk lattice geometry, exposed crystal face, and curvature.

  10. Transformation of renormalization groups in 2N-component fermion hierarchical model

    International Nuclear Information System (INIS)

    Stepanov, R.G.

    2006-01-01

    The 2N-component fermion model on the hierarchical lattice is studied. The explicit formulae for renormalization groups transformation in the space of coefficients setting the Grassmannian-significant density of the free measure are presented. The inverse transformation of the renormalization group is calculated. The definition of immovable points of renormalization groups is reduced to solving the set of algebraic equations. The interesting connection between renormalization group transformations in boson and fermion hierarchical models is found out. It is shown that one transformation is obtained from other one by the substitution of N on -N [ru

  11. Variational approach to coarse-graining of generalized gradient flows

    NARCIS (Netherlands)

    Duong, M.H.; Lamacz, A.; Peletier, M.A.; Sharma, U.

    2017-01-01

    In this paper we present a variational technique that handles coarse-graining and passing to a limit in a unified manner. The technique is based on a duality structure, which is present in many gradient flows and other variational evolutions, and which often arises from a large-deviations principle.

  12. Renormalization group analysis of a simple hierarchical fermion model

    International Nuclear Information System (INIS)

    Dorlas, T.C.

    1991-01-01

    A simple hierarchical fermion model is constructed which gives rise to an exact renormalization transformation in a 2-dimensional parameter space. The behaviour of this transformation is studied. It has two hyperbolic fixed points for which the existence of a global critical line is proven. The asymptotic behaviour of the transformation is used to prove the existence of the thermodynamic limit in a certain domain in parameter space. Also the existence of a continuum limit for these theories is investigated using information about the asymptotic renormalization behaviour. It turns out that the 'trivial' fixed point gives rise to a two-parameter family of continuum limits corresponding to that part of parameter space where the renormalization trajectories originate at this fixed point. Although the model is not very realistic it serves as a simple example of the appliclation of the renormalization group to proving the existence of the thermodynamic limit and the continuum limit of lattice models. Moreover, it illustrates possible complications that can arise in global renormalization group behaviour, and that might also be present in other models where no global analysis of the renormalization transformation has yet been achieved. (orig.)

  13. Peridynamics as a rigorous coarse-graining of atomistics for multiscale materials design

    International Nuclear Information System (INIS)

    Lehoucq, Richard B.; Aidun, John Bahram; Silling, Stewart Andrew; Sears, Mark P.; Kamm, James R.; Parks, Michael L.

    2010-01-01

    This report summarizes activities undertaken during FY08-FY10 for the LDRD Peridynamics as a Rigorous Coarse-Graining of Atomistics for Multiscale Materials Design. The goal of our project was to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. The goal of our project is to develop a coarse-graining of finite temperature molecular dynamics (MD) that successfully transitions from statistical mechanics to continuum mechanics. Our coarse-graining overcomes the intrinsic limitation of coupling atomistics with classical continuum mechanics via the FEM (finite element method), SPH (smoothed particle hydrodynamics), or MPM (material point method); namely, that classical continuum mechanics assumes a local force interaction that is incompatible with the nonlocal force model of atomistic methods. Therefore FEM, SPH, and MPM inherit this limitation. This seemingly innocuous dichotomy has far reaching consequences; for example, classical continuum mechanics cannot resolve the short wavelength behavior associated with atomistics. Other consequences include spurious forces, invalid phonon dispersion relationships, and irreconcilable descriptions/treatments of temperature. We propose a statistically based coarse-graining of atomistics via peridynamics and so develop a first of a kind mesoscopic capability to enable consistent, thermodynamically sound, atomistic-to-continuum (AtC) multiscale material simulation. Peridynamics (PD) is a microcontinuum theory that assumes nonlocal forces for describing long-range material interaction. The force interactions occurring at finite distances are naturally accounted for in PD. Moreover, PDs nonlocal force model is entirely consistent with those used by atomistics methods, in stark contrast to classical continuum mechanics. Hence, PD can be employed for mesoscopic phenomena that are beyond the realms of classical continuum mechanics and

  14. Renormalization group approach in the turbulence theory

    International Nuclear Information System (INIS)

    Adzhemyan, L.Ts.; Vasil'ev, A.N.; Pis'mak, Yu.M.

    1983-01-01

    In the framework of the renormalization groUp approach in the turbulence theory sUggested in another paper, the problem of renormalization and evaluation of critical dimensions of composite operators is discussed. Renormalization of a system of operators of canonical dimension equal to 4, including the operator F=phiΔphi (where phi is the velocity field), is considered. It is shown that the critical dimension Δsub(F)=0. The appendice includes the brief proofs of two theorems: 1) the theorem on the equivalence between the arbitrary stochastic problem and quantum field theory; 2) the theorem which determines the reduction of Green functions of the stochastic problem to the hypersurface of coinciding times

  15. Embrittlement of Intercritically Reheated Coarse Grain Heat-Affected Zone of ASTM4130 Steel

    Science.gov (United States)

    Li, Liying; Han, Tao; Han, Bin

    2018-04-01

    In this investigation, a thermal welding simulation technique was used to investigate the microstructures and mechanical properties of the intercritically reheated coarse grain heat-affected zone (IR CGHAZ) of ASTM4130 steel. The effect of post weld heat treatment (PWHT) on the toughness of IR CGHAZ was also analyzed. The toughness of IR CGHAZ was measured by means of Charpy impact, and it is found that IR CGHAZ has the lowest toughness which is much lower than that of the base metal regardless of whether PWHT is applied or not. The as-welded IR CGHAZ is mainly composed of ferrite, martensite, and many blocky M-A constituents distributing along grain boundaries and subgrain boundaries in a near-connected network. Also, the prior austenite grains are still as coarse as those in the coarse grain heat-affected zone (CGHAZ). The presence of the blocky M-A constituents and the coarsened austenite grains result in the toughness deterioration of the as-welded IR CGHAZ. Most of the blocky M-A constituents are decomposed to granular bainite due to the effect of the PWHT. However, PWHT cannot refine the prior austenite grains. Thus, the low toughness of IR CGHAZ after PWHT can be attributed to two factors, i.e., the coarsened austenite grains, and the presence of the remaining M-A constituents and granular bainite, which are located at grain boundaries and subgrain boundaries in a near-connected network. The absorbed energy of the IR CGHAZ was increased by about 3.75 times, which means that the PWHT can effectively improve the toughness but it cannot be recovered to the level of base metal.

  16. Network topology exploration of mesh-based coarse-grain reconfigurable architectures

    NARCIS (Netherlands)

    Bansal, N.; Gupta, S.; Dutt, N.D.; Nicolau, A.; Gupta, R.

    2004-01-01

    Several coarse-grain reconfigurable architectures proposed recently consist of a large number of processing elements (PEs) connected in a mesh-like network topology. We study the effects of three aspects of network topology exploration on the performance of applications on these architectures: (a)

  17. The ab-initio density matrix renormalization group in practice

    Energy Technology Data Exchange (ETDEWEB)

    Olivares-Amaya, Roberto; Hu, Weifeng; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Nakatani, Naoki [Department of Chemistry, Princeton University, Princeton, New Jersey 08544 (United States); Catalysis Research Center, Hokkaido University, Kita 21 Nishi 10, Sapporo, Hokkaido 001-0021 (Japan)

    2015-01-21

    The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

  18. The ab-initio density matrix renormalization group in practice.

    Science.gov (United States)

    Olivares-Amaya, Roberto; Hu, Weifeng; Nakatani, Naoki; Sharma, Sandeep; Yang, Jun; Chan, Garnet Kin-Lic

    2015-01-21

    The ab-initio density matrix renormalization group (DMRG) is a tool that can be applied to a wide variety of interesting problems in quantum chemistry. Here, we examine the density matrix renormalization group from the vantage point of the quantum chemistry user. What kinds of problems is the DMRG well-suited to? What are the largest systems that can be treated at practical cost? What sort of accuracies can be obtained, and how do we reason about the computational difficulty in different molecules? By examining a diverse benchmark set of molecules: π-electron systems, benchmark main-group and transition metal dimers, and the Mn-oxo-salen and Fe-porphine organometallic compounds, we provide some answers to these questions, and show how the density matrix renormalization group is used in practice.

  19. Exact renormalization group for gauge theories

    International Nuclear Information System (INIS)

    Balaban, T.; Imbrie, J.; Jaffe, A.

    1984-01-01

    Renormalization group ideas have been extremely important to progress in our understanding of gauge field theory. Particularly the idea of asymptotic freedom leads us to hope that nonabelian gauge theories exist in four dimensions and yet are capable of producing the physics we observe-quarks confined in meson and baryon states. For a thorough understanding of the ultraviolet behavior of gauge theories, we need to go beyond the approximation of the theory at some momentum scale by theories with one or a small number of coupling constants. In other words, we need a method of performing exact renormalization group transformations, keeping control of higher order effects, nonlocal effects, and large field effects that are usually ignored. Rigorous renormalization group methods have been described or proposed in the lectures of Gawedzki, Kupiainen, Mack, and Mitter. Earlier work of Glimm and Jaffe and Gallavotti et al. on the /phi/ model in three dimensions were quite important to later developments in this area. We present here a block spin procedure which works for gauge theories, at least in the superrenormalizable case. It should be enlightening for the reader to compare the various methods described in these proceedings-especially from the point of view of how each method is suited to the physics of the problem it is used to study

  20. Improved Parameters for the Martini Coarse-Grained Protein Force Field

    NARCIS (Netherlands)

    de Jong, Djurre H.; Singh, Gurpreet; Bennett, W. F. Drew; Arnarez, Clement; Wassenaar, Tsjerk A.; Schafer, Lars V.; Periole, Xavier; Tieleman, D. Peter; Marrink, Siewert J.

    The Martini coarse-grained force field has been successfully used for simulating a wide range of (bio)molecular systems. Recent progress in our ability to test the model against fully atomistic force fields, however, has revealed some shortcomings. Most notable, phenylalanine and proline were too

  1. Local free energies for the coarse-graining of adsorption phenomena: The interacting pair approximation

    Science.gov (United States)

    Pazzona, Federico G.; Pireddu, Giovanni; Gabrieli, Andrea; Pintus, Alberto M.; Demontis, Pierfranco

    2018-05-01

    We investigate the coarse-graining of host-guest systems under the perspective of the local distribution of pore occupancies, along with the physical meaning and actual computability of the coarse-interaction terms. We show that the widely accepted approach, in which the contributions to the free energy given by the molecules located in two neighboring pores are estimated through Monte Carlo simulations where the two pores are kept separated from the rest of the system, leads to inaccurate results at high sorbate densities. In the coarse-graining strategy that we propose, which is based on the Bethe-Peierls approximation, density-independent interaction terms are instead computed according to local effective potentials that take into account the correlations between the pore pair and its surroundings by means of mean-field correction terms without the need for simulating the pore pair separately. Use of the interaction parameters obtained this way allows the coarse-grained system to reproduce more closely the equilibrium properties of the original one. Results are shown for lattice-gases where the local free energy can be computed exactly and for a system of Lennard-Jones particles under the effect of a static confining field.

  2. Renormalization Group Reduction of Non Integrable Hamiltonian Systems

    International Nuclear Information System (INIS)

    Tzenov, Stephan I.

    2002-01-01

    Based on Renormalization Group method, a reduction of non integratable multi-dimensional Hamiltonian systems has been performed. The evolution equations for the slowly varying part of the angle-averaged phase space density and for the amplitudes of the angular modes have been derived. It has been shown that these equations are precisely the Renormalization Group equations. As an application of the approach developed, the modulational diffusion in one-and-a-half degrees of freedom dynamical system has been studied in detail

  3. Comparison of atomic-level and coarse-grained models for liquid hydrocarbons from molecular dynamics configurational entropy estimates

    NARCIS (Netherlands)

    Baron, R; de Vries, AH; Hunenberger, PH; van Gunsteren, WF

    2006-01-01

    Molecular liquids can be modeled at different levels of spatial resolution. In atomic-level (AL) models, all (heavy) atoms can be explicitly simulated. In coarse-grained (CG) models, particles (beads) that represent groups of covalently bound atoms are used as elementary units. Ideally, a CG model

  4. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    International Nuclear Information System (INIS)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-01-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method

  5. An improved fast multipole method for electrostatic potential calculations in a class of coarse-grained molecular simulations

    Science.gov (United States)

    Poursina, Mohammad; Anderson, Kurt S.

    2014-08-01

    This paper presents a novel algorithm to approximate the long-range electrostatic potential field in the Cartesian coordinates applicable to 3D coarse-grained simulations of biopolymers. In such models, coarse-grained clusters are formed via treating groups of atoms as rigid and/or flexible bodies connected together via kinematic joints. Therefore, multibody dynamic techniques are used to form and solve the equations of motion of such coarse-grained systems. In this article, the approximations for the potential fields due to the interaction between a highly negatively/positively charged pseudo-atom and charged particles, as well as the interaction between clusters of charged particles, are presented. These approximations are expressed in terms of physical and geometrical properties of the bodies such as the entire charge, the location of the center of charge, and the pseudo-inertia tensor about the center of charge of the clusters. Further, a novel substructuring scheme is introduced to implement the presented far-field potential evaluations in a binary tree framework as opposed to the existing quadtree and octree strategies of implementing fast multipole method. Using the presented Lagrangian grids, the electrostatic potential is recursively calculated via sweeping two passes: assembly and disassembly. In the assembly pass, adjacent charged bodies are combined together to form new clusters. Then, the potential field of each cluster due to its interaction with faraway resulting clusters is recursively calculated in the disassembly pass. The method is highly compatible with multibody dynamic schemes to model coarse-grained biopolymers. Since the proposed method takes advantage of constant physical and geometrical properties of rigid clusters, improvement in the overall computational cost is observed comparing to the tradition application of fast multipole method.

  6. Space-time versus world-sheet renormalization group equation in string theory

    International Nuclear Information System (INIS)

    Brustein, R.; Roland, K.

    1991-05-01

    We discuss the relation between space-time renormalization group equation for closed string field theory and world-sheet renormalization group equation for first-quantized strings. Restricting our attention to massless states we argue that there is a one-to-one correspondence between the fixed point solutions of the two renormalization group equations. In particular, we show how to extract the Fischler-Susskind mechanism from the string field theory equation in the case of the bosonic string. (orig.)

  7. Exact renormalization group equations: an introductory review

    Science.gov (United States)

    Bagnuls, C.; Bervillier, C.

    2001-07-01

    We critically review the use of the exact renormalization group equations (ERGE) in the framework of the scalar theory. We lay emphasis on the existence of different versions of the ERGE and on an approximation method to solve it: the derivative expansion. The leading order of this expansion appears as an excellent textbook example to underline the nonperturbative features of the Wilson renormalization group theory. We limit ourselves to the consideration of the scalar field (this is why it is an introductory review) but the reader will find (at the end of the review) a set of references to existing studies on more complex systems.

  8. Mineral Elements Content of some Coarse Grains used as staple ...

    African Journals Online (AJOL)

    Analysis of mineral elements were carried out on some coarse grains used as staple food in Kano metropolis. The levels of Magnesium, Calcium, Manganese, Iron, Copper and Zinc were determined using atomic absorption spectrophotometer (AAS), and that of Sodium and Potassium were obtained using flame photometer ...

  9. Anisotropic square lattice Potts ferromagnet: renormalization group treatment

    International Nuclear Information System (INIS)

    Oliveira, P.M.C. de; Tsallis, C.

    1981-01-01

    The choice of a convenient self-dual cell within a real space renormalization group framework enables a satisfactory treatment of the anisotropic square lattice q-state Potts ferromagnet criticality. The exact critical frontier and dimensionality crossover exponent PHI as well as the expected universality behaviour (renormalization flow sense) are recovered for any linear scaling factor b and all values of q(q - [pt

  10. Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.

    Science.gov (United States)

    Shen, Lin; Yang, Weitao

    2016-04-12

    We developed a new multiresolution method that spans three levels of resolution with quantum mechanical, atomistic molecular mechanical, and coarse-grained models. The resolution-adapted all-atom and coarse-grained water model, in which an all-atom structural description of the entire system is maintained during the simulations, is combined with the ab initio quantum mechanics and molecular mechanics method. We apply this model to calculate the redox potentials of the aqueous ruthenium and iron complexes by using the fractional number of electrons approach and thermodynamic integration simulations. The redox potentials are recovered in excellent accordance with the experimental data. The speed-up of the hybrid all-atom and coarse-grained water model renders it computationally more attractive. The accuracy depends on the hybrid all-atom and coarse-grained water model used in the combined quantum mechanical and molecular mechanical method. We have used another multiresolution model, in which an atomic-level layer of water molecules around redox center is solvated in supramolecular coarse-grained waters for the redox potential calculations. Compared with the experimental data, this alternative multilayer model leads to less accurate results when used with the coarse-grained polarizable MARTINI water or big multipole water model for the coarse-grained layer.

  11. Renormalization group and mayer expansions

    International Nuclear Information System (INIS)

    Mack, G.

    1984-01-01

    Mayer expansions promise to become a powerful tool in exact renormalization group calculations. Iterated Mayer expansions were sucessfully used in the rigorous analysis of 3-dimensional U (1) lattice gauge theory by Gopfert and the author, and it is hoped that they will also be useful in the 2-dimensional nonlinear σ-model, and elsewhere

  12. The MARTINI force field : Coarse grained model for biomolecular simulations

    NARCIS (Netherlands)

    Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge; Tieleman, D. Peter; de Vries, Alex H.

    2007-01-01

    We present an improved and extended version of our coarse grained lipid model. The new version, coined the MARTINI force field, is parametrized in a systematic way, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds. To

  13. The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

    International Nuclear Information System (INIS)

    Kalligiannaki, Evangelia; Harmandaris, Vagelis; Katsoulakis, Markos A.; Plecháč, Petr

    2015-01-01

    Using the probabilistic language of conditional expectations, we reformulate the force matching method for coarse-graining of molecular systems as a projection onto spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to systematically construct a local mean force and to optimally approximate the potential of mean force through force matching. We introduce a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (e.g., reaction coordinates, end-to-end length of chains). Furthermore, we study the equivalence of force matching with relative entropy minimization which we derive for general non-linear coarse graining maps. We present in detail the generalized force matching condition through applications to specific examples in molecular systems

  14. The geometry of generalized force matching and related information metrics in coarse-graining of molecular systems

    Energy Technology Data Exchange (ETDEWEB)

    Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete, 70013 Heraklion (Greece); Harmandaris, Vagelis, E-mail: harman@uoc.gr [Department of Mathematics and Applied Mathematics, University of Crete, 70013 Heraklion (Greece); Institute of Applied and Computational Mathematics (IACM), Foundation for Research and Technology Hellas (FORTH), IACM/FORTH, GR-71110 Heraklion (Greece); Katsoulakis, Markos A., E-mail: markos@math.umass.edu [Department of Mathematics and Statistics, University of Massachusetts, Amherst, Massachusetts 01003 (United States); Plecháč, Petr, E-mail: plechac@math.udel.edu [Department of Mathematical Sciences, University of Delaware, Newark, Delaware 19716 (United States)

    2015-08-28

    Using the probabilistic language of conditional expectations, we reformulate the force matching method for coarse-graining of molecular systems as a projection onto spaces of coarse observables. A practical outcome of this probabilistic description is the link of the force matching method with thermodynamic integration. This connection provides a way to systematically construct a local mean force and to optimally approximate the potential of mean force through force matching. We introduce a generalized force matching condition for the local mean force in the sense that allows the approximation of the potential of mean force under both linear and non-linear coarse graining mappings (e.g., reaction coordinates, end-to-end length of chains). Furthermore, we study the equivalence of force matching with relative entropy minimization which we derive for general non-linear coarse graining maps. We present in detail the generalized force matching condition through applications to specific examples in molecular systems.

  15. Effective-field renormalization-group method for Ising systems

    Science.gov (United States)

    Fittipaldi, I. P.; De Albuquerque, D. F.

    1992-02-01

    A new applicable effective-field renormalization-group (ERFG) scheme for computing critical properties of Ising spins systems is proposed and used to study the phase diagrams of a quenched bond-mixed spin Ising model on square and Kagomé lattices. The present EFRG approach yields results which improves substantially on those obtained from standard mean-field renormalization-group (MFRG) method. In particular, it is shown that the EFRG scheme correctly distinguishes the geometry of the lattice structure even when working with the smallest possible clusters, namely N'=1 and N=2.

  16. Renormalization group and Mayer expansions

    International Nuclear Information System (INIS)

    Mack, G.

    1984-02-01

    Mayer expansions promise to become a powerful tool in exact renormalization group calculations. Iterated Mayer expansions were sucessfully used in the rigorous analysis of 3-dimensional U(1) lattice gauge theory by Goepfert and the author, and it is hoped that they will also be useful in the 2-dimensional nonlinear sigma-model, and elsewhere. (orig.)

  17. An exactly solvable coarse-grained model for species diversity

    Science.gov (United States)

    Suweis, Samir; Rinaldo, Andrea; Maritan, Amos

    2012-07-01

    We present novel analytical results concerning ecosystem species diversity that stem from a proposed coarse-grained neutral model based on birth-death processes. The relevance of the problem lies in the urgency for understanding and synthesizing both theoretical results from ecological neutral theory and empirical evidence on species diversity preservation. The neutral model of biodiversity deals with ecosystems at the same trophic level, where per capita vital rates are assumed to be species independent. Closed-form analytical solutions for the neutral theory are obtained within a coarse-grained model, where the only input is the species persistence time distribution. Our results pertain to: the probability distribution function of the number of species in the ecosystem, both in transient and in stationary states; the n-point connected time correlation function; and the survival probability, defined as the distribution of time spans to local extinction for a species randomly sampled from the community. Analytical predictions are also tested on empirical data from an estuarine fish ecosystem. We find that emerging properties of the ecosystem are very robust and do not depend on specific details of the model, with implications for biodiversity and conservation biology.

  18. An exactly solvable coarse-grained model for species diversity

    International Nuclear Information System (INIS)

    Suweis, Samir; Maritan, Amos; Rinaldo, Andrea

    2012-01-01

    We present novel analytical results concerning ecosystem species diversity that stem from a proposed coarse-grained neutral model based on birth–death processes. The relevance of the problem lies in the urgency for understanding and synthesizing both theoretical results from ecological neutral theory and empirical evidence on species diversity preservation. The neutral model of biodiversity deals with ecosystems at the same trophic level, where per capita vital rates are assumed to be species independent. Closed-form analytical solutions for the neutral theory are obtained within a coarse-grained model, where the only input is the species persistence time distribution. Our results pertain to: the probability distribution function of the number of species in the ecosystem, both in transient and in stationary states; the n-point connected time correlation function; and the survival probability, defined as the distribution of time spans to local extinction for a species randomly sampled from the community. Analytical predictions are also tested on empirical data from an estuarine fish ecosystem. We find that emerging properties of the ecosystem are very robust and do not depend on specific details of the model, with implications for biodiversity and conservation biology. (paper)

  19. Multiscale coarse-graining of the protein energy landscape.

    Directory of Open Access Journals (Sweden)

    Ronald D Hills

    2010-06-01

    Full Text Available A variety of coarse-grained (CG models exists for simulation of proteins. An outstanding problem is the construction of a CG model with physically accurate conformational energetics rivaling all-atom force fields. In the present work, atomistic simulations of peptide folding and aggregation equilibria are force-matched using multiscale coarse-graining to develop and test a CG interaction potential of general utility for the simulation of proteins of arbitrary sequence. The reduced representation relies on multiple interaction sites to maintain the anisotropic packing and polarity of individual sidechains. CG energy landscapes computed from replica exchange simulations of the folding of Trpzip, Trp-cage and adenylate kinase resemble those of other reduced representations; non-native structures are observed with energies similar to those of the native state. The artifactual stabilization of misfolded states implies that non-native interactions play a deciding role in deviations from ideal funnel-like cooperative folding. The role of surface tension, backbone hydrogen bonding and the smooth pairwise CG landscape is discussed. Ab initio folding aside, the improved treatment of sidechain rotamers results in stability of the native state in constant temperature simulations of Trpzip, Trp-cage, and the open to closed conformational transition of adenylate kinase, illustrating the potential value of the CG force field for simulating protein complexes and transitions between well-defined structural states.

  20. Quantum Einstein gravity. Advancements of heat kernel-based renormalization group studies

    Energy Technology Data Exchange (ETDEWEB)

    Groh, Kai

    2012-10-15

    The asymptotic safety scenario allows to define a consistent theory of quantized gravity within the framework of quantum field theory. The central conjecture of this scenario is the existence of a non-Gaussian fixed point of the theory's renormalization group flow, that allows to formulate renormalization conditions that render the theory fully predictive. Investigations of this possibility use an exact functional renormalization group equation as a primary non-perturbative tool. This equation implements Wilsonian renormalization group transformations, and is demonstrated to represent a reformulation of the functional integral approach to quantum field theory. As its main result, this thesis develops an algebraic algorithm which allows to systematically construct the renormalization group flow of gauge theories as well as gravity in arbitrary expansion schemes. In particular, it uses off-diagonal heat kernel techniques to efficiently handle the non-minimal differential operators which appear due to gauge symmetries. The central virtue of the algorithm is that no additional simplifications need to be employed, opening the possibility for more systematic investigations of the emergence of non-perturbative phenomena. As a by-product several novel results on the heat kernel expansion of the Laplace operator acting on general gauge bundles are obtained. The constructed algorithm is used to re-derive the renormalization group flow of gravity in the Einstein-Hilbert truncation, showing the manifest background independence of the results. The well-studied Einstein-Hilbert case is further advanced by taking the effect of a running ghost field renormalization on the gravitational coupling constants into account. A detailed numerical analysis reveals a further stabilization of the found non-Gaussian fixed point. Finally, the proposed algorithm is applied to the case of higher derivative gravity including all curvature squared interactions. This establishes an improvement

  1. Quantum Einstein gravity. Advancements of heat kernel-based renormalization group studies

    International Nuclear Information System (INIS)

    Groh, Kai

    2012-10-01

    The asymptotic safety scenario allows to define a consistent theory of quantized gravity within the framework of quantum field theory. The central conjecture of this scenario is the existence of a non-Gaussian fixed point of the theory's renormalization group flow, that allows to formulate renormalization conditions that render the theory fully predictive. Investigations of this possibility use an exact functional renormalization group equation as a primary non-perturbative tool. This equation implements Wilsonian renormalization group transformations, and is demonstrated to represent a reformulation of the functional integral approach to quantum field theory. As its main result, this thesis develops an algebraic algorithm which allows to systematically construct the renormalization group flow of gauge theories as well as gravity in arbitrary expansion schemes. In particular, it uses off-diagonal heat kernel techniques to efficiently handle the non-minimal differential operators which appear due to gauge symmetries. The central virtue of the algorithm is that no additional simplifications need to be employed, opening the possibility for more systematic investigations of the emergence of non-perturbative phenomena. As a by-product several novel results on the heat kernel expansion of the Laplace operator acting on general gauge bundles are obtained. The constructed algorithm is used to re-derive the renormalization group flow of gravity in the Einstein-Hilbert truncation, showing the manifest background independence of the results. The well-studied Einstein-Hilbert case is further advanced by taking the effect of a running ghost field renormalization on the gravitational coupling constants into account. A detailed numerical analysis reveals a further stabilization of the found non-Gaussian fixed point. Finally, the proposed algorithm is applied to the case of higher derivative gravity including all curvature squared interactions. This establishes an improvement of

  2. The ELBA force field for coarse-grain modeling of lipid membranes.

    Directory of Open Access Journals (Sweden)

    Mario Orsi

    Full Text Available A new coarse-grain model for molecular dynamics simulation of lipid membranes is presented. Following a simple and conventional approach, lipid molecules are modeled by spherical sites, each representing a group of several atoms. In contrast to common coarse-grain methods, two original (interdependent features are here adopted. First, the main electrostatics are modeled explicitly by charges and dipoles, which interact realistically through a relative dielectric constant of unity (ε(r = 1. Second, water molecules are represented individually through a new parametrization of the simple Stockmayer potential for polar fluids; each water molecule is therefore described by a single spherical site embedded with a point dipole. The force field is shown to accurately reproduce the main physical properties of single-species phospholipid bilayers comprising dioleoylphosphatidylcholine (DOPC and dioleoylphosphatidylethanolamine (DOPE in the liquid crystal phase, as well as distearoylphosphatidylcholine (DSPC in the liquid crystal and gel phases. Insights are presented into fundamental properties and phenomena that can be difficult or impossible to study with alternative computational or experimental methods. For example, we investigate the internal pressure distribution, dipole potential, lipid diffusion, and spontaneous self-assembly. Simulations lasting up to 1.5 microseconds were conducted for systems of different sizes (128, 512 and 1058 lipids; this also allowed us to identify size-dependent artifacts that are expected to affect membrane simulations in general. Future extensions and applications are discussed, particularly in relation to the methodology's inherent multiscale capabilities.

  3. Renormalization group in quantum mechanics

    International Nuclear Information System (INIS)

    Polony, J.

    1996-01-01

    The running coupling constants are introduced in quantum mechanics and their evolution is described with the help of the renormalization group equation. The harmonic oscillator and the propagation on curved spaces are presented as examples. The Hamiltonian and the Lagrangian scaling relations are obtained. These evolution equations are used to construct low energy effective models. Copyright copyright 1996 Academic Press, Inc

  4. Making coarse grained polymer simulations quantitatively predictive for statics and dynamics

    Science.gov (United States)

    Kremer, Kurt

    2010-03-01

    By combining input from short simulation runs of rather small systems with all atomistic details together with properly adapted coarse grained models we are able quantitatively predict static and especially dynamical properties of both pure polymer melts of long fully entangled but also of systems with low molecular weight additives. Comparisons to rather different experiments such as diffusion constant measurements or NMR relaxation experiments show a remarkable quantitative agreement without any adjustable parameter. Reintroduction of chemical details into the coarse grained trajectories allows the study of long time trajectories in all atomistic detail providing the opportunity for rather different means of data analysis. References: V. Harmandaris, K. Kremer, Macromolecules, in press (2009) V. Harmandaris et al, Macromolecules, 40, 7026 (2007) B. Hess, S. Leon, N. van der Vegt, K. Kremer, Soft Matter 2, 409 (2006) D. Fritz et al, Soft Matter 5, 4556 (2009)

  5. Renormalization group evolution of Dirac neutrino masses

    International Nuclear Information System (INIS)

    Lindner, Manfred; Ratz, Michael; Schmidt, Michael Andreas

    2005-01-01

    There are good reasons why neutrinos could be Majorana particles, but there exist also a number of very good reasons why neutrinos could have Dirac masses. The latter option deserves more attention and we derive therefore analytic expressions describing the renormalization group evolution of mixing angles and of the CP phase for Dirac neutrinos. Radiative corrections to leptonic mixings are in this case enhanced compared to the quark mixings because the hierarchy of neutrino masses is milder and because the mixing angles are larger. The renormalization group effects are compared to the precision of current and future neutrino experiments. We find that, in the MSSM framework, radiative corrections of the mixing angles are for large tan β comparable to the precision of future experiments

  6. Implementing Non Power-of-Two FFTs on Coarse-Grain Reconfigurable Architectures

    NARCIS (Netherlands)

    Rivaton, Arnaud; Quevremont, Jérôme; Zhang, Q.; Wolkotte, P.T.; Smit, Gerardus Johannes Maria; Nurmi, J.; Takala, J.; Hamalainen, T.D.

    2005-01-01

    To improve power figures of a dual ARM9 RISC core architecture targeting low-power digital broadcasting applications, the addition of a coarse-grain architecture is considered. This paper introduces two of these structures: PACT's XPP technology and the Montium, developed by the University of

  7. Renormalization group theory of phase transitions in square Ising systems

    International Nuclear Information System (INIS)

    Nienhuis, B.

    1978-01-01

    Some renormalization group calculations are presented on a number of phase transitions in a square Ising model, both second and first order. Of these transitions critical exponents are calculated, the amplitudes of the power law divergences and the locus of the transition. In some cases attention is paid to the thermodynamic functions also far from the critical point. Universality and scaling are discussed and the renormalization group theory is reviewed. It is shown how a renormalization transformation, which relates two similar systems with different macroscopic dimensions, can be constructed, and how some critical properties of the system follow from this transformation. Several numerical and analytical applications are presented. (Auth.)

  8. Flow structure of coarse-grained slurry in a horizontal pipe

    Czech Academy of Sciences Publication Activity Database

    Vlasák, Pavel; Kysela, Bohuš; Chára, Zdeněk

    2012-01-01

    Roč. 60, č. 2 (2012), s. 115-124 ISSN 0042-790X R&D Projects: GA ČR GAP105/10/1574 Institutional research plan: CEZ:AV0Z20600510 Keywords : coarse-grained slurry * turbulent flow * pressure drop * velocity distribution * flow structure * concentration effect Subject RIV: BK - Fluid Dynamics Impact factor: 0.653, year: 2012

  9. The renormalization group: scale transformations and changes of scheme

    International Nuclear Information System (INIS)

    Roditi, I.

    1983-01-01

    Starting from a study of perturbation theory, the renormalization group is expressed, not only for changes of scale but also within the original view of Stueckelberg and Peterman, for changes of renormalization scheme. The consequences that follow from using that group are investigated. Following a more general point of view a method to obtain an improvement of the perturbative results for physical quantities is proposed. The results obtained with this method are compared with those of other existing methods. (L.C.) [pt

  10. Renormalization group improved Yennie-Frautschi-Suura theory for Z0 physics

    International Nuclear Information System (INIS)

    Ward, B.F.L.

    1987-06-01

    Described is a recently developed renormalization group improved version of the program of Yennie, Frautschi and Suura for the exponentiation of infrared divergences in Abelian gauge theories. Particular attention is paid to the relevance of this renormalization group improved exponentiation to Z 0 physics at the SLC and LEP

  11. Products of composite operators in the exact renormalization group formalism

    Science.gov (United States)

    Pagani, C.; Sonoda, H.

    2018-02-01

    We discuss a general method of constructing the products of composite operators using the exact renormalization group formalism. Considering mainly the Wilson action at a generic fixed point of the renormalization group, we give an argument for the validity of short-distance expansions of operator products. We show how to compute the expansion coefficients by solving differential equations, and test our method with some simple examples.

  12. Renormalization group flow of the Higgs potential.

    Science.gov (United States)

    Gies, Holger; Sondenheimer, René

    2018-03-06

    We summarize results for local and global properties of the effective potential for the Higgs boson obtained from the functional renormalization group, which allows one to describe the effective potential as a function of both scalar field amplitude and renormalization group scale. This sheds light onto the limitations of standard estimates which rely on the identification of the two scales and helps in clarifying the origin of a possible property of meta-stability of the Higgs potential. We demonstrate that the inclusion of higher-dimensional operators induced by an underlying theory at a high scale (GUT or Planck scale) can relax the conventional lower bound on the Higgs mass derived from the criterion of absolute stability.This article is part of the Theo Murphy meeting issue 'Higgs cosmology'. © 2018 The Author(s).

  13. Covariant Derivatives and the Renormalization Group Equation

    Science.gov (United States)

    Dolan, Brian P.

    The renormalization group equation for N-point correlation functions can be interpreted in a geometrical manner as an equation for Lie transport of amplitudes in the space of couplings. The vector field generating the diffeomorphism has components given by the β functions of the theory. It is argued that this simple picture requires modification whenever any one of the points at which the amplitude is evaluated becomes close to any other. This modification necessitates the introduction of a connection on the space of couplings and new terms appear in the renormalization group equation involving covariant derivatives of the β function and the curvature associated with the connection. It is shown how the connection is related to the operator product expansion coefficients, but there remains an arbitrariness in its definition.

  14. Renormalization group theory of earthquakes

    Directory of Open Access Journals (Sweden)

    H. Saleur

    1996-01-01

    Full Text Available We study theoretically the physical origin of the proposed discrete scale invariance of earthquake processes, at the origin of the universal log-periodic corrections to scaling, recently discovered in regional seismic activity (Sornette and Sammis (1995. The discrete scaling symmetries which may be present at smaller scales are shown to be robust on a global scale with respect to disorder. Furthermore, a single complex exponent is sufficient in practice to capture the essential properties of the leading correction to scaling, whose real part may be renormalized by disorder, and thus be specific to the system. We then propose a new mechanism for discrete scale invariance, based on the interplay between dynamics and disorder. The existence of non-linear corrections to the renormalization group flow implies that an earthquake is not an isolated 'critical point', but is accompanied by an embedded set of 'critical points', its foreshocks and any subsequent shocks for which it may be a foreshock.

  15. Renormalization Group Functional Equations

    CERN Document Server

    Curtright, Thomas L

    2011-01-01

    Functional conjugation methods are used to analyze the global structure of various renormalization group trajectories. With minimal assumptions, the methods produce continuous flows from step-scaling {\\sigma} functions, and lead to exact functional relations for the local flow {\\beta} functions, whose solutions may have novel, exotic features, including multiple branches. As a result, fixed points of {\\sigma} are sometimes not true fixed points under continuous changes in scale, and zeroes of {\\beta} do not necessarily signal fixed points of the flow, but instead may only indicate turning points of the trajectories.

  16. Nonperturbative renormalization group study of the stochastic Navier-Stokes equation.

    Science.gov (United States)

    Mejía-Monasterio, Carlos; Muratore-Ginanneschi, Paolo

    2012-07-01

    We study the renormalization group flow of the average action of the stochastic Navier-Stokes equation with power-law forcing. Using Galilean invariance, we introduce a nonperturbative approximation adapted to the zero-frequency sector of the theory in the parametric range of the Hölder exponent 4-2ε of the forcing where real-space local interactions are relevant. In any spatial dimension d, we observe the convergence of the resulting renormalization group flow to a unique fixed point which yields a kinetic energy spectrum scaling in agreement with canonical dimension analysis. Kolmogorov's -5/3 law is, thus, recovered for ε = 2 as also predicted by perturbative renormalization. At variance with the perturbative prediction, the -5/3 law emerges in the presence of a saturation in the ε dependence of the scaling dimension of the eddy diffusivity at ε = 3/2 when, according to perturbative renormalization, the velocity field becomes infrared relevant.

  17. Effects of Particle Size on the Shear Behavior of Coarse Grained Soils Reinforced with Geogrid.

    Science.gov (United States)

    Kim, Daehyeon; Ha, Sungwoo

    2014-02-07

    In order to design civil structures that are supported by soils, the shear strength parameters of soils are required. Due to the large particle size of coarse-grained soils, large direct shear tests should be performed. In this study, large direct shear tests on three types of coarse grained soils (4.5 mm, 7.9 mm, and 15.9 mm) were performed to evaluate the effects of particle size on the shear behavior of coarse grained soils with/without geogrid reinforcements. Based on the direct shear test results, it was found that, in the case of no-reinforcement, the larger the maximum particle size became, the larger the friction angle was. Compared with the no-reinforcement case, the cases reinforced with either soft geogrid or stiff geogrid have smaller friction angles. The cohesion of the soil reinforced with stiff geogrid was larger than that of the soil reinforced with soft geogrid. The difference in the shear strength occurs because the case with a stiff geogrid has more soil to geogrid contact area, leading to the reduction in interlocking between soil particles.

  18. New renormalization group approach to multiscale problems

    Energy Technology Data Exchange (ETDEWEB)

    Einhorn, M B; Jones, D R.T.

    1984-02-27

    A new renormalization group is presented which exploits invariance with respect to more than one scale. The method is illustrated by a simple model, and future applications to fields such as critical phenomena and supersymmetry are speculated upon.

  19. Coarse-grain parallel solution of few-group neutron diffusion equations

    International Nuclear Information System (INIS)

    Sarsour, H.N.; Turinsky, P.J.

    1991-01-01

    The authors present a parallel numerical algorithm for the solution of the finite difference representation of the few-group neutron diffusion equations. The targeted architectures are multiprocessor computers with shared memory like the Cray Y-MP and the IBM 3090/VF, where coarse granularity is important for minimizing overhead. Most of the work done in the past, which attempts to exploit concurrence, has concentrated on the inner iterations of the standard outer-inner iterative strategy. This produces very fine granularity. To coarsen granularity, the authors introduce parallelism at the nested outer-inner level. The problem's spatial domain was partitioned into contiguous subregions and assigned a processor to solve for each subregion independent of all other subregions, hence, processors; i.e., each subregion is treated as a reactor core with imposed boundary conditions. Since those boundary conditions on interior surfaces, referred to as internal boundary conditions (IBCs), are not known, a third iterative level, the recomposition iterations, is introduced to communicate results between subregions

  20. Systematic hierarchical coarse-graining with the inverse Monte Carlo method

    Energy Technology Data Exchange (ETDEWEB)

    Lyubartsev, Alexander P., E-mail: alexander.lyubartsev@mmk.su.se [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); Naômé, Aymeric, E-mail: aymeric.naome@unamur.be [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); UCPTS Division, University of Namur, 61 Rue de Bruxelles, B 5000 Namur (Belgium); Vercauteren, Daniel P., E-mail: daniel.vercauteren@unamur.be [UCPTS Division, University of Namur, 61 Rue de Bruxelles, B 5000 Namur (Belgium); Laaksonen, Aatto, E-mail: aatto@mmk.su.se [Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S 106 91 Stockholm (Sweden); Science for Life Laboratory, 17121 Solna (Sweden)

    2015-12-28

    We outline our coarse-graining strategy for linking micro- and mesoscales of soft matter and biological systems. The method is based on effective pairwise interaction potentials obtained in detailed ab initio or classical atomistic Molecular Dynamics (MD) simulations, which can be used in simulations at less accurate level after scaling up the size. The effective potentials are obtained by applying the inverse Monte Carlo (IMC) method [A. P. Lyubartsev and A. Laaksonen, Phys. Rev. E 52(4), 3730–3737 (1995)] on a chosen subset of degrees of freedom described in terms of radial distribution functions. An in-house software package MagiC is developed to obtain the effective potentials for arbitrary molecular systems. In this work we compute effective potentials to model DNA-protein interactions (bacterial LiaR regulator bound to a 26 base pairs DNA fragment) at physiological salt concentration at a coarse-grained (CG) level. Normally the IMC CG pair-potentials are used directly as look-up tables but here we have fitted them to five Gaussians and a repulsive wall. Results show stable association between DNA and the model protein as well as similar position fluctuation profile.

  1. Renormalization-group study of the four-body problem

    International Nuclear Information System (INIS)

    Schmidt, Richard; Moroz, Sergej

    2010-01-01

    We perform a renormalization-group analysis of the nonrelativistic four-boson problem by means of a simple model with pointlike three- and four-body interactions. We investigate in particular the region where the scattering length is infinite and all energies are close to the atom threshold. We find that the four-body problem behaves truly universally, independent of any four-body parameter. Our findings confirm the recent conjectures of others that the four-body problem is universal, now also from a renormalization-group perspective. We calculate the corresponding relations between the four- and three-body bound states, as well as the full bound-state spectrum and comment on the influence of effective range corrections.

  2. Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers.

    Science.gov (United States)

    Rahimi, Ali; Amjad-Iranagh, Sepideh; Modarress, Hamid

    2016-03-01

    Poly(L-lysine) (PLL) dendrimer are amino acid based macromolecules and can be used as drug delivery agents. Their branched structure allows them to be functionalized by various groups to encapsulate drug agents into their structure. In this work, at first, an attempt was made on all-atom simulation of PLL dendrimer of different generations. Based on all-atom results, a course-grained model of this dendrimer was designed and its parameters were determined, to be used for simulation of three generations of PLL dendrimer, at two pHs. Similar to the all-atom, the coarse-grained results indicated that by increasing the generation, the dendrimer becomes more spherical. At pH 7, the dendrimer had larger size, whereas at pH 12, due to back folding of branching chains, they had the tendency to penetrate into the inner layers. The calculated radial probability and radial distribution functions confirm that at pH 7, the PLL dendrimer has more cavities and as a result it can encapsulate more water molecules into its inner structure. By calculating the moment of inertia and the aspect ratio, the formation of spherical structure for PLL dendrimer was confirmed.

  3. Renormalization group and critical phenomena

    International Nuclear Information System (INIS)

    Ji Qing

    2004-01-01

    The basic clue and the main steps of renormalization group method used for the description of critical phenomena is introduced. It is pointed out that this method really reflects the most important physical features of critical phenomena, i.e. self-similarity, and set up a practical solving method from it. This way of setting up a theory according to the features of the physical system is really a good lesson for today's physicists. (author)

  4. Renormalization group invariance and optimal QCD renormalization scale-setting: a key issues review

    Science.gov (United States)

    Wu, Xing-Gang; Ma, Yang; Wang, Sheng-Quan; Fu, Hai-Bing; Ma, Hong-Hao; Brodsky, Stanley J.; Mojaza, Matin

    2015-12-01

    A valid prediction for a physical observable from quantum field theory should be independent of the choice of renormalization scheme—this is the primary requirement of renormalization group invariance (RGI). Satisfying scheme invariance is a challenging problem for perturbative QCD (pQCD), since a truncated perturbation series does not automatically satisfy the requirements of the renormalization group. In a previous review, we provided a general introduction to the various scale setting approaches suggested in the literature. As a step forward, in the present review, we present a discussion in depth of two well-established scale-setting methods based on RGI. One is the ‘principle of maximum conformality’ (PMC) in which the terms associated with the β-function are absorbed into the scale of the running coupling at each perturbative order; its predictions are scheme and scale independent at every finite order. The other approach is the ‘principle of minimum sensitivity’ (PMS), which is based on local RGI; the PMS approach determines the optimal renormalization scale by requiring the slope of the approximant of an observable to vanish. In this paper, we present a detailed comparison of the PMC and PMS procedures by analyzing two physical observables R e+e- and Γ(H\\to b\\bar{b}) up to four-loop order in pQCD. At the four-loop level, the PMC and PMS predictions for both observables agree within small errors with those of conventional scale setting assuming a physically-motivated scale, and each prediction shows small scale dependences. However, the convergence of the pQCD series at high orders, behaves quite differently: the PMC displays the best pQCD convergence since it eliminates divergent renormalon terms; in contrast, the convergence of the PMS prediction is questionable, often even worse than the conventional prediction based on an arbitrary guess for the renormalization scale. PMC predictions also have the property that any residual dependence on

  5. Can renormalization group flow end in a Big Mess?

    International Nuclear Information System (INIS)

    Morozov, Alexei; Niemi, Antti J.

    2003-01-01

    The field theoretical renormalization group equations have many common features with the equations of dynamical systems. In particular, the manner how Callan-Symanzik equation ensures the independence of a theory from its subtraction point is reminiscent of self-similarity in autonomous flows towards attractors. Motivated by such analogies we propose that besides isolated fixed points, the couplings in a renormalizable field theory may also flow towards more general, even fractal attractors. This could lead to Big Mess scenarios in applications to multiphase systems, from spin-glasses and neural networks to fundamental string (M?) theory. We consider various general aspects of such chaotic flows. We argue that they pose no obvious contradictions with the known properties of effective actions, the existence of dissipative Lyapunov functions, and even the strong version of the c-theorem. We also explain the difficulties encountered when constructing effective actions with chaotic renormalization group flows and observe that they have many common virtues with realistic field theory effective actions. We conclude that if chaotic renormalization group flows are to be excluded, conceptually novel no-go theorems must be developed

  6. Adhesion between a rutile surface and a polyimide: a coarse grained molecular dynamics study

    Science.gov (United States)

    Kumar, Arun; Sudarkodi, V.; Parandekar, Priya V.; Sinha, Nishant K.; Prakash, Om; Nair, Nisanth N.; Basu, Sumit

    2018-04-01

    Titanium, due to its high strength to weight ratio and polyimides, due to their excellent thermal stability are being increasingly used in aerospace applications. We investigate the bonding between a (110) rutile substrate and a popular commercial polyimide, PMR-15, starting from the known atomic structure of the rutile substrate and the architecture of the polymer. First, the long PMR-15 molecule is divided into four fragments and an all-atom non-bonded forcefield governing the interaction between PMR-15 and a rutile substrate is developed. To this end, parameters of Buckingham potential for interaction between each atom in the fragments and the rutile surface are fitted, so as to ensure that the sum of non-bonded and electrostatic interaction energy between the substrate and a large number of configurations of each fragment, calculated by the quantum mechanical route and obtained from the fitted potential, is closely matched. Further, two coarse grained models of PMR-15 are developed—one for interaction between two coarse grained PMR-15 molecules and another for that between a coarse grained PMR-15 and the rutile substrate. Molecular dynamics simulations with the coarse grained models yields a traction separation law—a very useful tool for conducting continuum level finite element simulations of rutile-PMR-15 joints—governing the normal separation of a PMR-15 block from a flat rutile substrate. Moreover, detailed information about the affinity of various fragments to the substrate are also obtained. In fact, though the separation energy between rutile and PMR-15 turns out to be rather low, our analysis—with merely the molecular architecture of the polyimide as the starting point—provides a scheme for in-silico prediction of adhesion energies for new polyimide formulations.

  7. Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids.

    Science.gov (United States)

    Turesson, Martin; Szparaga, Ryan; Ma, Ke; Woodward, Clifford E; Forsman, Jan

    2014-05-14

    A new classical density functional approach is developed to accurately treat a coarse-grained model of room temperature aromatic ionic liquids. Our major innovation is the introduction of charge-charge correlations, which are treated in a simple phenomenological way. We test this theory on a generic coarse-grained model for aromatic RTILs with oligomeric forms for both cations and anions, approximating 1-alkyl-3-methyl imidazoliums and BF₄⁻, respectively. We find that predictions by the new density functional theory for fluid structures at charged surfaces are very accurate, as compared with molecular dynamics simulations, across a range of surface charge densities and lengths of the alkyl chain. Predictions of interactions between charged surfaces are also presented.

  8. Renormalization group treatment of nonrenormalizable interactions

    International Nuclear Information System (INIS)

    Kazakov, D I; Vartanov, G S

    2006-01-01

    The structure of the UV divergences in higher dimensional nonrenormalizable theories is analysed. Based on renormalization operation and renormalization group theory it is shown that even in this case the leading divergences (asymptotics) are governed by the one-loop diagrams the number of which, however, is infinite. An explicit expression for the one-loop counter term in an arbitrary D-dimensional quantum field theory without derivatives is suggested. This allows one to sum up the leading asymptotics which are independent of the arbitrariness in subtraction of higher order operators. Diagrammatic calculations in a number of scalar models in higher loops are performed to be in agreement with the above statements. These results do not support the idea of the naive power-law running of couplings in nonrenormalizable theories and fail (with one exception) to reveal any simple closed formula for the leading terms

  9. PyR@TE. Renormalization group equations for general gauge theories

    Science.gov (United States)

    Lyonnet, F.; Schienbein, I.; Staub, F.; Wingerter, A.

    2014-03-01

    Although the two-loop renormalization group equations for a general gauge field theory have been known for quite some time, deriving them for specific models has often been difficult in practice. This is mainly due to the fact that, albeit straightforward, the involved calculations are quite long, tedious and prone to error. The present work is an attempt to facilitate the practical use of the renormalization group equations in model building. To that end, we have developed two completely independent sets of programs written in Python and Mathematica, respectively. The Mathematica scripts will be part of an upcoming release of SARAH 4. The present article describes the collection of Python routines that we dubbed PyR@TE which is an acronym for “Python Renormalization group equations At Two-loop for Everyone”. In PyR@TE, once the user specifies the gauge group and the particle content of the model, the routines automatically generate the full two-loop renormalization group equations for all (dimensionless and dimensionful) parameters. The results can optionally be exported to LaTeX and Mathematica, or stored in a Python data structure for further processing by other programs. For ease of use, we have implemented an interactive mode for PyR@TE in form of an IPython Notebook. As a first application, we have generated with PyR@TE the renormalization group equations for several non-supersymmetric extensions of the Standard Model and found some discrepancies with the existing literature. Catalogue identifier: AERV_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AERV_v1_0.html Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 924959 No. of bytes in distributed program, including test data, etc.: 495197 Distribution format: tar.gz Programming language: Python. Computer

  10. Renormalization Group scale-setting in astrophysical systems

    Science.gov (United States)

    Domazet, Silvije; Štefančić, Hrvoje

    2011-09-01

    A more general scale-setting procedure for General Relativity with Renormalization Group corrections is proposed. Theoretical aspects of the scale-setting procedure and the interpretation of the Renormalization Group running scale are discussed. The procedure is elaborated for several highly symmetric systems with matter in the form of an ideal fluid and for two models of running of the Newton coupling and the cosmological term. For a static spherically symmetric system with the matter obeying the polytropic equation of state the running scale-setting is performed analytically. The obtained result for the running scale matches the Ansatz introduced in a recent paper by Rodrigues, Letelier and Shapiro which provides an excellent explanation of rotation curves for a number of galaxies. A systematic explanation of the galaxy rotation curves using the scale-setting procedure introduced in this Letter is identified as an important future goal.

  11. Renormalization Group scale-setting in astrophysical systems

    International Nuclear Information System (INIS)

    Domazet, Silvije; Stefancic, Hrvoje

    2011-01-01

    A more general scale-setting procedure for General Relativity with Renormalization Group corrections is proposed. Theoretical aspects of the scale-setting procedure and the interpretation of the Renormalization Group running scale are discussed. The procedure is elaborated for several highly symmetric systems with matter in the form of an ideal fluid and for two models of running of the Newton coupling and the cosmological term. For a static spherically symmetric system with the matter obeying the polytropic equation of state the running scale-setting is performed analytically. The obtained result for the running scale matches the Ansatz introduced in a recent paper by Rodrigues, Letelier and Shapiro which provides an excellent explanation of rotation curves for a number of galaxies. A systematic explanation of the galaxy rotation curves using the scale-setting procedure introduced in this Letter is identified as an important future goal.

  12. Lessons Learned from Designing the Montium a Coarse-Grained Reconfigurable Processing Tile

    NARCIS (Netherlands)

    Smit, Gerardus Johannes Maria; Heysters, P.M.; Rosien, M.A.J.; Molenkamp, Egbert

    2004-01-01

    In this paper we describe in retrospective the main results of a four year project, called Chameleon. As part of this project we developed a coarse-grained reconfigurable core for DSP algorithms in wirelessdevices denoted MONTIUM. After presenting the main achievements within this project we present

  13. Effects of Particle Size on the Shear Behavior of Coarse Grained Soils Reinforced with Geogrid

    Directory of Open Access Journals (Sweden)

    Daehyeon Kim

    2014-02-01

    Full Text Available In order to design civil structures that are supported by soils, the shear strength parameters of soils are required. Due to the large particle size of coarse-grained soils, large direct shear tests should be performed. In this study, large direct shear tests on three types of coarse grained soils (4.5 mm, 7.9 mm, and 15.9 mm were performed to evaluate the effects of particle size on the shear behavior of coarse grained soils with/without geogrid reinforcements. Based on the direct shear test results, it was found that, in the case of no-reinforcement, the larger the maximum particle size became, the larger the friction angle was. Compared with the no-reinforcement case, the cases reinforced with either soft geogrid or stiff geogrid have smaller friction angles. The cohesion of the soil reinforced with stiff geogrid was larger than that of the soil reinforced with soft geogrid. The difference in the shear strength occurs because the case with a stiff geogrid has more soil to geogrid contact area, leading to the reduction in interlocking between soil particles.

  14. Renormalization-group theory for the eddy viscosity in subgrid modeling

    Science.gov (United States)

    Zhou, YE; Vahala, George; Hossain, Murshed

    1988-01-01

    Renormalization-group theory is applied to incompressible three-dimensional Navier-Stokes turbulence so as to eliminate unresolvable small scales. The renormalized Navier-Stokes equation now includes a triple nonlinearity with the eddy viscosity exhibiting a mild cusp behavior, in qualitative agreement with the test-field model results of Kraichnan. For the cusp behavior to arise, not only is the triple nonlinearity necessary but the effects of pressure must be incorporated in the triple term. The renormalized eddy viscosity will not exhibit a cusp behavior if it is assumed that a spectral gap exists between the large and small scales.

  15. Renormalization group and the superconducting susceptibility of a Fermi liquid

    International Nuclear Information System (INIS)

    Parameswaran, S. A.; Sondhi, S. L.; Shankar, R.

    2010-01-01

    A free Fermi gas has, famously, a superconducting susceptibility that diverges logarithmically at zero temperature. In this paper we ask whether this is still true for a Fermi liquid and find that the answer is that it does not. From the perspective of the renormalization group for interacting fermions, the question arises because a repulsive interaction in the Cooper channel is a marginally irrelevant operator at the Fermi liquid fixed point and thus is also expected to infect various physical quantities with logarithms. Somewhat surprisingly, at least from the renormalization group viewpoint, the result for the superconducting susceptibility is that two logarithms are not better than one. In the course of this investigation we derive a Callan-Symanzik equation for the repulsive Fermi liquid using the momentum-shell renormalization group, and use it to compute the long-wavelength behavior of the superconducting correlation function in the emergent low-energy theory. We expect this technique to be of broader interest.

  16. A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate

    Science.gov (United States)

    Zeman, Johannes; Uhlig, Frank; Smiatek, Jens; Holm, Christian

    2017-12-01

    We present a coarse-grained polarizable molecular dynamics force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIm][PF6]). For the treatment of electronic polarizability, we employ the Drude model. Our results show that the new explicitly polarizable force field reproduces important static and dynamic properties such as mass density, enthalpy of vaporization, diffusion coefficients, or electrical conductivity in the relevant temperature range. In situations where an explicit treatment of electronic polarizability might be crucial, we expect the force field to be an improvement over non-polarizable models, while still profiting from the reduction of computational cost due to the coarse-grained representation.

  17. Optimization of droplets for UV-NIL using coarse-grain simulation of resist flow

    Science.gov (United States)

    Sirotkin, Vadim; Svintsov, Alexander; Zaitsev, Sergey

    2009-03-01

    A mathematical model and numerical method are described, which make it possible to simulate ultraviolet ("step and flash") nanoimprint lithography (UV-NIL) process adequately even using standard Personal Computers. The model is derived from 3D Navier-Stokes equations with the understanding that the resist motion is largely directed along the substrate surface and characterized by ultra-low values of the Reynolds number. By the numerical approximation of the model, a special finite difference method is applied (a coarse-grain method). A coarse-grain modeling tool for detailed analysis of resist spreading in UV-NIL at the structure-scale level is tested. The obtained results demonstrate the high ability of the tool to calculate optimal dispensing for given stamp design and process parameters. This dispensing provides uniform filled areas and a homogeneous residual layer thickness in UV-NIL.

  18. Effect of cooling rates on the weld heat affected zone coarse grain microstructure

    Directory of Open Access Journals (Sweden)

    Roman Celin

    2018-04-01

    Full Text Available The effect of a cooling rate on the S690Q quenched and tempered steel welded joint coarse grain heat affected zone microstructure was investigated using a dilatometer with controlled heating and cooling fixture. Steel samples were heated to a peak temperature of 1350 °C and cooled at the different cooling time Dt8/5. A dilatometric analysis and hardness measurements of the simulated thermal cycle coarse grain samples were done. Transformation start and finish temperature were determined using dilatation vs. temperature data analysis. The microstructure of the sample with a cooling time 5 s consists of martensite, whereas at cooling time 80 s a bainitic microstructure was observed. The investigated steel cooling cycle using simulation approach makes possible to determine the range of an optimum CG HAZ cooling time for the welding.

  19. Generalized Callan-Symanzik equations and the Renormalization Group

    International Nuclear Information System (INIS)

    MacDowell, S.W.

    1975-01-01

    A set of generalized Callan-Symanzik equations derived by Symanzik, relating Green's functions with arbitrary number of mass insertions, is shown be equivalent to the new Renormalization Group equation proposed by S. Weinberg

  20. Exact renormalization group as a scheme for calculations

    International Nuclear Information System (INIS)

    Mack, G.

    1985-10-01

    In this lecture I report on recent work to use exact renormalization group methods to construct a scheme for calculations in quantum field theory and classical statistical mechanics on the continuum. (orig./HSI)

  1. Renormalization group fixed points of foliated gravity-matter systems

    Energy Technology Data Exchange (ETDEWEB)

    Biemans, Jorn [Institute for Mathematics, Astrophysics and Particle Physics (IMAPP),Radboud University Nijmegen,Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Platania, Alessia [Institute for Mathematics, Astrophysics and Particle Physics (IMAPP),Radboud University Nijmegen,Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands); Department of Physics and Astronomy, University of Catania,Via S. Sofia 63, 95123 Catania (Italy); INFN, Catania section,Via S. Sofia 64, 95123, Catania (Italy); INAF, Catania Astrophysical Observatory,Via S. Sofia 78, 95123, Catania (Italy); Saueressig, Frank [Institute for Mathematics, Astrophysics and Particle Physics (IMAPP),Radboud University Nijmegen,Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)

    2017-05-17

    We employ the Arnowitt-Deser-Misner formalism to study the renormalization group flow of gravity minimally coupled to an arbitrary number of scalar, vector, and Dirac fields. The decomposition of the gravitational degrees of freedom into a lapse function, shift vector, and spatial metric equips spacetime with a preferred (Euclidean) “time”-direction. In this work, we provide a detailed derivation of the renormalization group flow of Newton’s constant and the cosmological constant on a flat Friedmann-Robertson-Walker background. Adding matter fields, it is shown that their contribution to the flow is the same as in the covariant formulation and can be captured by two parameters d{sub g}, d{sub λ}. We classify the resulting fixed point structure as a function of these parameters finding that the existence of non-Gaussian renormalization group fixed points is rather generic. In particular the matter content of the standard model and its most common extensions gives rise to one non-Gaussian fixed point with real critical exponents suitable for Asymptotic Safety. Moreover, we find non-Gaussian fixed points for any number of scalar matter fields, making the scenario attractive for cosmological model building.

  2. Influence of grain structure on the deformation mechanism in martensitic shear reversion-induced Fe-16Cr-10Ni model austenitic alloy with low interstitial content: Coarse-grained versus nano-grained/ultrafine-grained structure

    Energy Technology Data Exchange (ETDEWEB)

    Challa, V.S.A. [Laboratory for Excellence in Advanced Steel Research, Department of Metallurgical, Materials Engineering, and Biomedical Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Misra, R.D.K., E-mail: dmisra2@utep.edu [Laboratory for Excellence in Advanced Steel Research, Department of Metallurgical, Materials Engineering, and Biomedical Engineering, University of Texas at El Paso, El Paso, TX 79968 (United States); Somani, M.C. [Center for Advanced Steels Research, The University of Oulu, P.O. Box 4200, 90014 Oulu (Finland); Wang, Z.D. [State Key Laboratory for Rolling and Automation, Northeastern University, 3-11 Wenhua Road, Shenyang 110819 (China)

    2016-04-20

    Nanograined/ultrafine-grained (NG/UFG) materials characterized by high strength-high ductility combination are excellent vehicles to obtain an unambiguous understanding of deformation mechanisms vis-à-vis their coarse-grained counterparts. In this context, the innovative concept of phase reversion-induced NG/UFG structure enabled achieving high strength besides comparable ductility, for instance, in metastable austenitic stainless steels. In the phase reversion process, severe deformation of austenite at room temperature (typically ~60–80%) transforms face-centered cubic austenite (γ) to body centered cubic martensite (α′). Upon annealing, martensite reverts to austenite leading to extensive grain refinement. The objective of the present study to fundamentally understand the deformation mechanisms in NG/UFG structure in relation to that of the coarse-grained (CG) structure was accomplished by combining depth-sensing nanoscale experiments on an Fe-16Cr-10Ni model austenitic alloy conducted at different strain rates, followed by the study of structural evolution in the deformed zone using transmission electron microscopy (TEM). In the high strength NG/UFG steel (YS~585 MPa), stacking faults and nanotwins contributed to the enhanced ductility (El~35%), while in the case of low strength (YS~260 MPa) coarse-grained (CG) counterpart, ductility was also high (El~40%), but chiefly due to strain-induced martensite, which points to a clear case of grain size effect (and the corresponding level of strength). The distinct change in the deformation mechanism from stacking faults and twinning-induced plasticity (TWIP) in the NG structure to transformation-induced plasticity (TRIP) in the CG structure is elucidated in terms of austenite stability-strain energy relationship. The insights on the relationship between grain structure (and strength) and deformation mechanisms are envisaged to be important in providing a new direction for the futuristic design of high strength

  3. Testing for entanglement with periodic coarse graining

    Science.gov (United States)

    Tasca, D. S.; Rudnicki, Łukasz; Aspden, R. S.; Padgett, M. J.; Souto Ribeiro, P. H.; Walborn, S. P.

    2018-04-01

    Continuous-variable systems find valuable applications in quantum information processing. To deal with an infinite-dimensional Hilbert space, one in general has to handle large numbers of discretized measurements in tasks such as entanglement detection. Here we employ the continuous transverse spatial variables of photon pairs to experimentally demonstrate entanglement criteria based on a periodic structure of coarse-grained measurements. The periodization of the measurements allows an efficient evaluation of entanglement using spatial masks acting as mode analyzers over the entire transverse field distribution of the photons and without the need to reconstruct the probability densities of the conjugate continuous variables. Our experimental results demonstrate the utility of the derived criteria with a success rate in entanglement detection of ˜60 % relative to 7344 studied cases.

  4. Fatigue damage in coarse-grained lean duplex stainless steels

    Energy Technology Data Exchange (ETDEWEB)

    Strubbia, R., E-mail: strubbia@ifir-conicet.gov.ar; Hereñú, S.; Marinelli, M.C.; Alvarez-Armas, I.

    2016-04-06

    The present investigation is focused on assessing the effect of a thermal treatment for grain coarsening on the low cycle fatigue damage evolution in two types of Lean Duplex Stainless Steels (LDSSs). The dislocation structure developed during cycling is observed by transmission electron microscopy (TEM). Additionally, a detailed analysis of short crack initiated and grown during low cycle fatigue (LCF) is performed by means of optical and scanning electron (SEM) microscopy in combination with automated electron back-scattered diffraction (EBSD) technique. Though in both coarse-grained LDSSs the short cracks nucleate in the ferrite phase, in each steels its origin is different. The embrittlement caused by the Cr{sub 2}N precipitation and the plastic activity sustained by each phase can explain this difference. The propagation behavior of the short cracks present two alternative growing mechanisms: the crack grows along a favorable slip plane with high Schmid Factor (SF) or the crack alternates between two slip systems. In both cases, the crack follows the path with the smallest tilt angle (β) at a grain boundary.

  5. CHARMM-GUI Martini Maker for Coarse-Grained Simulations with the Martini Force Field

    NARCIS (Netherlands)

    Qi, Yifei; Ingolfsson, Helgi I.; Cheng, Xi; Lee, Jumin; Marrink, Siewert J.; Im, Wonpil

    Coarse-grained simulations are widely used to study large biological systems. Nonetheless, building such simulation systems becomes nontrivial, especially when membranes with various lipid types are involved. Taking advantage of the frameworks in all-atom CHARMM-GUI modules, we have developed

  6. Renormalization Group Invariance of the Pole Mass in the Multi-Higgs System

    Science.gov (United States)

    Kim, Chungku

    2018-06-01

    We have investigated the renormalization group running of the pole mass in the multi-Higgs theory in two different types of gauge fixing conditions. The pole mass, when expressed in terms of the Lagrangian parameters, turns out to be invariant under the renormalization group with the beta and gamma functions of the symmetric phase.

  7. Generalized Hubbard Hamiltonian: renormalization group approach

    International Nuclear Information System (INIS)

    Cannas, S.A.; Tamarit, F.A.; Tsallis, C.

    1991-01-01

    We study a generalized Hubbard Hamiltonian which is closed within the framework of a Quantum Real Space Renormalization Group, which replaces the d-dimensional hypercubic lattice by a diamond-like lattice. The phase diagram of the generalized Hubbard Hamiltonian is analyzed for the half-filled band case in d = 2 and d = 3. Some evidence for superconductivity is presented. (author). 44 refs., 12 figs., 2 tabs

  8. Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM).

    Science.gov (United States)

    Sinitskiy, Anton V; Voth, Gregory A

    2018-01-07

    Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

  9. Quantum mechanics/coarse-grained molecular mechanics (QM/CG-MM)

    Science.gov (United States)

    Sinitskiy, Anton V.; Voth, Gregory A.

    2018-01-01

    Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used. However, the QM/MM approach often faces a number of challenges, including the high cost of repetitive QM computations, the slow sampling even for the MM part in those cases where a system under investigation has a complex dynamics, and a difficulty in providing a simple, qualitative interpretation of numerical results in terms of the influence of the molecular environment upon the active QM region. In this paper, we address these issues by combining QM/MM modeling with the methodology of "bottom-up" coarse-graining (CG) to provide the theoretical basis for a systematic quantum-mechanical/coarse-grained molecular mechanics (QM/CG-MM) mixed resolution approach. A derivation of the method is presented based on a combination of statistical mechanics and quantum mechanics, leading to an equation for the effective Hamiltonian of the QM part, a central concept in the QM/CG-MM theory. A detailed analysis of different contributions to the effective Hamiltonian from electrostatic, induction, dispersion, and exchange interactions between the QM part and the surroundings is provided, serving as a foundation for a potential hierarchy of QM/CG-MM methods varying in their accuracy and computational cost. A relationship of the QM/CG-MM methodology to other mixed resolution approaches is also discussed.

  10. On the second law of thermodynamics: The significance of coarse-graining and the role of decoherence

    International Nuclear Information System (INIS)

    Noorbala, Mahdiyar

    2014-01-01

    We take up the question why the initial entropy in the universe was small, in the context of evolution of the entropy of a classical system. We note that coarse-graining is an important aspect of entropy evaluation which can reverse the direction of the increase in entropy, i.e., the direction of thermodynamic arrow of time. Then we investigate the role of decoherence in the selection of coarse-graining and explain how to compute entropy for a decohered classical system. Finally, we argue that the requirement of low initial entropy imposes constraints on the decoherence process

  11. Temperature dependent mechanical properties and thermal activation plasticity of nanocrystalline and coarse grained Ni-18.75 at.% Fe alloy

    International Nuclear Information System (INIS)

    Tabachnikova, E D; Podolskiy, A V; Smirnov, S N; Psaruk, I A; Liao, P K

    2014-01-01

    Mechanical properties of Ni-18.75 at.% Fe in coarse grained (average grain size 15 gm) and nanocrystalline (average grain size 22 nm) states were studied in uniaxial compression in the temperature range 4.2-350 K. Temperature dependences of the flow stress, strain rate sensitivity and activation volume of plastic deformation were measured. The thermal activation analysis of the experimental data has been fulfilled for the the plastic deformation value of 2 %. It was shown that plastic deformation in temperature range from 35 to 350 K in both studied structural states has the thermally activated type. Comparative analysis of low temperature thermal activation plastic deformation was carried out for the alloy in coarse grained and nanocrystalline states. Empirical estimates of parameters of the dislocation interaction with local barriers and internal stress value estimates were obtained for the both studied structural states. Analysis of the results indicates that different mechanisms control the thermal activation plasticity of the Ni-18.75 at.% Fe alloy in coarse grained and nanocrystalline states. Possible mechanisms, which control plactisity of the studied states, are disscussed

  12. Post-irradiation annealing of coarse-grained model alloys

    Energy Technology Data Exchange (ETDEWEB)

    Ray, P H.N.; Wilson, C; McElroy, R J [AEA Reactor Services, Harwell (United Kingdom)

    1994-12-31

    Thermal ageing and irradiation studies have been carried out on three model alloys (JPC, JPB, JPG) that have identical compositions except for different levels of phosphorus and/or copper. They have been irradiated in three conditions, as-received, heat treated to produce a coarse grained microstructure (similar to heat-affected-zone), and in this condition further aged at 450 C to produce a temper embrittled condition. One of the alloy have been subject to a post-irradiation anneal. The effect of these treatments on mechanical property changes has been characterized by Charpy testing and Vickers hardness measurements; the phosphorus segregation has been studied by a combination of STEM and Auger techniques.

  13. The large-Nc renormalization group

    International Nuclear Information System (INIS)

    Dorey, N.

    1995-01-01

    In this talk, we review how effective theories of mesons and baryons become exactly soluble in the large-N c , limit. We start with a generic hadron Lagrangian constrained only by certain well-known large-N c , selection rules. The bare vertices of the theory are dressed by an infinite class of UV divergent Feynman diagrams at leading order in 1/N c . We show how all these leading-order dia, grams can be summed exactly using semiclassical techniques. The saddle-point field configuration is reminiscent of the chiral bag: hedgehog pions outside a sphere of radius Λ -1 (Λ being the UV cutoff of the effective theory) matched onto nucleon degrees of freedom for r ≤ Λ -1 . The effect of this pion cloud is to renormalize the bare nucleon mass, nucleon-Δ hyperfine mass splitting, and Yukawa couplings of the theory. The corresponding large-N c , renormalization group equations for these parameters are presented, and solved explicitly in a series of simple models. We explain under what conditions the Skyrmion emerges as a UV fixed-point of the RG flow as Λ → ∞

  14. Calculation of accurate small angle X-ray scattering curves from coarse-grained protein models

    Directory of Open Access Journals (Sweden)

    Stovgaard Kasper

    2010-08-01

    Full Text Available Abstract Background Genome sequencing projects have expanded the gap between the amount of known protein sequences and structures. The limitations of current high resolution structure determination methods make it unlikely that this gap will disappear in the near future. Small angle X-ray scattering (SAXS is an established low resolution method for routinely determining the structure of proteins in solution. The purpose of this study is to develop a method for the efficient calculation of accurate SAXS curves from coarse-grained protein models. Such a method can for example be used to construct a likelihood function, which is paramount for structure determination based on statistical inference. Results We present a method for the efficient calculation of accurate SAXS curves based on the Debye formula and a set of scattering form factors for dummy atom representations of amino acids. Such a method avoids the computationally costly iteration over all atoms. We estimated the form factors using generated data from a set of high quality protein structures. No ad hoc scaling or correction factors are applied in the calculation of the curves. Two coarse-grained representations of protein structure were investigated; two scattering bodies per amino acid led to significantly better results than a single scattering body. Conclusion We show that the obtained point estimates allow the calculation of accurate SAXS curves from coarse-grained protein models. The resulting curves are on par with the current state-of-the-art program CRYSOL, which requires full atomic detail. Our method was also comparable to CRYSOL in recognizing native structures among native-like decoys. As a proof-of-concept, we combined the coarse-grained Debye calculation with a previously described probabilistic model of protein structure, TorusDBN. This resulted in a significant improvement in the decoy recognition performance. In conclusion, the presented method shows great promise for

  15. Distribution of the minimum path on percolation clusters: A renormalization group calculation

    International Nuclear Information System (INIS)

    Hipsh, Lior.

    1993-06-01

    This thesis uses the renormalization group for the research of the chemical distance or the minimal path on percolation clusters on a 2 dimensional square lattice. Our aims are to calculate analytically (iterative calculation) the fractal dimension of the minimal path. d min. , and the distributions of the minimum paths, l min for different lattice sizes and for different starting densities (including the threshold value p c ). For the distributions. We seek for an analytic form which describes them. The probability to get a minimum path for each linear size L is calculated by iterating the distribution of l min for the basic cell of size 2*2 to the next scale sizes, using the H cell renormalization group. For the threshold value of p and for values near to p c . We confirm a scaling in the form: P(l,L) =f1/l(l/(L d min ). L - the linear size, l - the minimum path. The distribution can be also represented in the Fourier space, so we will try to solve the renormalization group equations in this space. A numerical fitting is produced and compared to existing numerical results. In order to improve the agreement between the renormalization group and the numerical simulations, we also present attempts to generalize the renormalization group by adding more parameters, e.g. correlations between bonds in different directions or finite densities for occupation of bonds and sites. (author) 17 refs

  16. Renormalization of boundary conditions for distribution functions of quasiparticles obeying quantum statistics at interfaces between crystalline grains

    International Nuclear Information System (INIS)

    Grendel, M.

    1981-01-01

    Boundary conditions for distribution functions of quasiparticles scattered by an interface between two crystalline grains are presented. Contrary to former formulations where Maxwell-Boltzmann statistics was considered, the present boundary conditions take into account the quantum statistics (Fermi-Dirac or Bose-Einstein) of quasiparticles. Provided that small deviations only from thermodynamic equilibrium are present, the boundary conditions are linearized, and then their ''renormalization'' is investigated in case of elastic scattering. The final results of the renormalization, which are obtained for a simplified model of an interface, sugo.est that the portion of the Fermi (Bose)-quasiparticles reflected or transmitted specularly is decreased (increased) in comparison with the case of quasiparticles obeying Maxwell-Boltzmann statistics. (author)

  17. The renormalization group of relativistic quantum field theory as a set of generalized, spontaneously broken, symmetry transformations

    International Nuclear Information System (INIS)

    Maris, Th.A.J.

    1976-01-01

    The renormalization group theory has a natural place in a general framework of symmetries in quantum field theories. Seen in this way, a 'renormalization group' is a one-parametric subset of the direct product of dilatation and renormalization groups. This subset of spontaneously broken symmetry transformations connects the inequivalent solutions generated by a parameter-dependent regularization procedure, as occurs in renormalized perturbation theory. By considering the global, rather than the infinitesimal, transformations, an expression for general vertices is directly obtained, which is the formal solution of exact renormalization group equations [pt

  18. Interplay between grain structure and protein adsorption on functional response of osteoblasts: ultrafine-grained versus coarse-grained substrates.

    Science.gov (United States)

    Misra, R D K; Nune, C; Pesacreta, T C; Somani, M C; Karjalainen, L P

    2013-01-01

    The rapid adsorption of proteins is the starting and primary biological response that occurs when a biomedical device is implanted in the physiological system. The biological response, however, depends on the surface characteristics of the device. Considering the significant interest in nano-/ultrafine surfaces and nanostructured coatings, we describe here, the interplay between grain structure and protein adsorption (bovine serum albumin: BSA) on osteoblasts functions by comparing nanograined/ultrafine-grained (NG/UFG) and coarse-grained (CG: grain size in the micrometer range) substrates by investigating cell-substrate interactions. The protein adsorption on NG/UFG surface was beneficial in favorably modulating biological functions including cell attachment, proliferation, and viability, whereas the effect was less pronounced on protein adsorbed CG surface. Additionally, immunofluorescence studies demonstrated stronger vinculin signals associated with actin stress fibers in the outer regions of the cells and cellular extensions on protein adsorbed NG/UFG surface. The functional response followed the sequence: NG/UFG(BSA) > NG/UFG > CG(BSA) > CG. The differences in the cellular response on bare and protein adsorbed NG/UFG and CG surfaces are attributed to cumulative contribution of grain structure and degree of hydrophilicity. The study underscores the potential advantages of protein adsorption on artificial biomedical devices to enhance the bioactivity and regulate biological functions. Copyright © 2012 Wiley Periodicals, Inc.

  19. Coarse-Grained Modeling of Polyelectrolyte Solutions

    Science.gov (United States)

    Denton, Alan R.; May, Sylvio

    2014-03-01

    Ionic mixtures, such as electrolyte and polyelectrolyte solutions, have attracted much attention recently for their rich and challenging combination of electrostatic and non-electrostatic interparticle forces and their practical importance, from battery technologies to biological systems. Hydration of ions in aqueous solutions is known to entail ion-specific effects, including variable solubility of organic molecules, as manifested in the classic Hofmeister series for salting-in and salting-out of proteins. The physical mechanism by which the solvent (water) mediates effective interactions between ions, however, is still poorly understood. Starting from a microscopic model of a polyelectrolyte solution, we apply a perturbation theory to derive a coarse-grained model of ions interacting through both long-range electrostatic and short-range solvent-induced pair potentials. Taking these effective interactions as input to molecular dynamics simulations, we calculate structural and thermodynamic properties of aqueous ionic solutions. This work was supported by the National Science Foundation under Grant No. DMR-1106331.

  20. Critical phenomena and renormalization group transformations

    International Nuclear Information System (INIS)

    Castellani, C.; Castro, C. di

    1980-01-01

    Our main goal is to guide the reader to find out the common rational behind the various renormalization procedures which have been proposed in the last ten years. In the first part of these lectures old arguments on universality and scaling will be briefly recalled. To our opinion these introductory remarks allow one to stress the physical origin of the two majore renormalization procedures, which have been used in the theory of critical phenomena: the Wilson and the field theoretic approach. All the general properties of a ''good'' renormalization transformation will also come out quite naturally. (author)

  1. Coarse-grained models using local-density potentials optimized with the relative entropy: Application to implicit solvation

    International Nuclear Information System (INIS)

    Sanyal, Tanmoy; Shell, M. Scott

    2016-01-01

    Bottom-up multiscale techniques are frequently used to develop coarse-grained (CG) models for simulations at extended length and time scales but are often limited by a compromise between computational efficiency and accuracy. The conventional approach to CG nonbonded interactions uses pair potentials which, while computationally efficient, can neglect the inherently multibody contributions of the local environment of a site to its energy, due to degrees of freedom that were coarse-grained out. This effect often causes the CG potential to depend strongly on the overall system density, composition, or other properties, which limits its transferability to states other than the one at which it was parameterized. Here, we propose to incorporate multibody effects into CG potentials through additional nonbonded terms, beyond pair interactions, that depend in a mean-field manner on local densities of different atomic species. This approach is analogous to embedded atom and bond-order models that seek to capture multibody electronic effects in metallic systems. We show that the relative entropy coarse-graining framework offers a systematic route to parameterizing such local density potentials. We then characterize this approach in the development of implicit solvation strategies for interactions between model hydrophobes in an aqueous environment.

  2. Renormalization group flows and continual Lie algebras

    International Nuclear Information System (INIS)

    Bakas, Ioannis

    2003-01-01

    We study the renormalization group flows of two-dimensional metrics in sigma models using the one-loop beta functions, and demonstrate that they provide a continual analogue of the Toda field equations in conformally flat coordinates. In this algebraic setting, the logarithm of the world-sheet length scale, t, is interpreted as Dynkin parameter on the root system of a novel continual Lie algebra, denoted by (d/dt;1), with anti-symmetric Cartan kernel K(t,t') = δ'(t-t'); as such, it coincides with the Cartan matrix of the superalgebra sl(N vertical bar N+1) in the large-N limit. The resulting Toda field equation is a non-linear generalization of the heat equation, which is integrable in target space and shares the same dissipative properties in time, t. We provide the general solution of the renormalization group flows in terms of free fields, via Baecklund transformations, and present some simple examples that illustrate the validity of their formal power series expansion in terms of algebraic data. We study in detail the sausage model that arises as geometric deformation of the O(3) sigma model, and give a new interpretation to its ultra-violet limit by gluing together two copies of Witten's two-dimensional black hole in the asymptotic region. We also provide some new solutions that describe the renormalization group flow of negatively curved spaces in different patches, which look like a cane in the infra-red region. Finally, we revisit the transition of a flat cone C/Z n to the plane, as another special solution, and note that tachyon condensation in closed string theory exhibits a hidden relation to the infinite dimensional algebra (d/dt;1) in the regime of gravity. Its exponential growth holds the key for the construction of conserved currents and their systematic interpretation in string theory, but they still remain unknown. (author)

  3. Functional renormalization group approach to the two dimensional Bose gas

    Energy Technology Data Exchange (ETDEWEB)

    Sinner, A; Kopietz, P [Institut fuer Theoretische Physik, Universitaet Frankfurt, Max-von-Laue Strasse 1, 60438 Frankfurt (Germany); Hasselmann, N [International Center for Condensed Matter Physics, Universidade de BrasIlia, Caixa Postal 04667, 70910-900 BrasIlia, DF (Brazil)], E-mail: hasselma@itp.uni-frankfurt.de, E-mail: sinner@itp.uni-frankfurt.de

    2009-02-01

    We investigate the small frequency and momentum structure of the weakly interacting Bose gas in two dimensions using a functional renormalization group approach. The flow equations are derived within a derivative approximation of the effective action up to second order in spatial and temporal variables and investigated numerically. The truncation we employ is based on the perturbative structure of the theory and is well described as a renormalization group enhanced perturbation theory. It allows to calculate corrections to the Bogoliubov spectrum and to investigate the damping of quasiparticles. Our approach allows to circumvent the divergences which plague the usual perturbative approach.

  4. Closed-form irreducible differential formulations of the Wilson renormalization group

    International Nuclear Information System (INIS)

    Vvedensky, D.D.; Chang, T.S.; Nicoll, J.F.

    1983-01-01

    We present a detailed derivation of the one-particle--irreducible (1PI) differential renormalization-group generators originally developed by Nicoll and Chang and by Chang, Nicoll, and Young. We illustrate the machinery of the irreducible formulation by calculating to order epsilon 2 the characteristic time exponent z for the time-dependent Ginsburg-Landau model in the cases of conserved and nonconserved order parameter. We then calculate both z and eta to order epsilon 2 by applying to the 1PI generator an extension of the operator expansion technique developed by Wegner for the Wilson smooth-cutoff renormalization-group generator

  5. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    Energy Technology Data Exchange (ETDEWEB)

    Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de [Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de; Dzubiella, Joachim, E-mail: joachim.dzubiella@helmholtz-berlin.de [Institut für Physik, Humboldt Universität zu Berlin, Newtonstraße 15, 12489 Berlin (Germany); Institut für Weiche Materie und Funktionale Materialen, Helmholtz-Zentrum Berlin für Materialien und Energie, Hahn-Meitner Platz 1, 14109 Berlin (Germany)

    2015-11-07

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene.

  6. Coarse-grained electrostatic interactions of coronene: Towards the crystalline phase

    International Nuclear Information System (INIS)

    Heinemann, Thomas; Klapp, Sabine H. L.; Palczynski, Karol; Dzubiella, Joachim

    2015-01-01

    In this article, we present and compare two different, coarse-grained approaches to model electrostatic interactions of disc-shaped aromatic molecules, specifically coronene. Our study builds on our previous work [T. Heinemann et al., J. Chem. Phys. 141, 214110 (2014)], where we proposed, based on a systematic coarse-graining procedure starting from the atomistic level, an anisotropic effective (Gay-Berne-like) potential capable of describing van der Waals contributions to the interaction energy. To take into account electrostatics, we introduce, first, a linear quadrupole moment along the symmetry axis of the coronene disc. The second approach takes into account the fact that the partial charges within the molecules are distributed in a ring-like fashion. We then reparametrize the effective Gay-Berne-like potential such that it matches, at short distances, the ring-ring potential. To investigate the validity of these two approaches, we perform many-particle molecular dynamics simulations, focusing on the crystalline phase (karpatite) where electrostatic interaction effects are expected to be particularly relevant for the formation of tilted stacked columns. Specifically, we investigate various structural parameters as well as the melting transition. We find that the second approach yields consistent results with those from experiments despite the fact that the underlying potential decays with the wrong distance dependence at large molecule separations. Our strategy can be transferred to a broader class of molecules, such as benzene or hexabenzocoronene

  7. Coarse-grained forms for equations describing the microscopic motion of particles in a fluid.

    Science.gov (United States)

    Das, Shankar P; Yoshimori, Akira

    2013-10-01

    Exact equations of motion for the microscopically defined collective density ρ(x,t) and the momentum density ĝ(x,t) of a fluid have been obtained in the past starting from the corresponding Langevin equations representing the dynamics of the fluid particles. In the present work we average these exact equations of microscopic dynamics over the local equilibrium distribution to obtain stochastic partial differential equations for the coarse-grained densities with smooth spatial and temporal dependence. In particular, we consider Dean's exact balance equation for the microscopic density of a system of interacting Brownian particles to obtain the basic equation of the dynamic density functional theory with noise. Our analysis demonstrates that on thermal averaging the dependence of the exact equations on the bare interaction potential is converted to dependence on the corresponding thermodynamic direct correlation functions in the coarse-grained equations.

  8. Formation of incoherent deformation twin boundaries in a coarse-grained Al-7Mg alloy

    Science.gov (United States)

    Jin, S. B.; Zhang, K.; Bjørge, R.; Tao, N. R.; Marthinsen, K.; Lu, K.; Li, Y. J.

    2015-08-01

    Deformation twinning has rarely been observed in coarse grained Al and its alloys except under some extreme conditions such as ultrahigh deformation strain or strain rates. Here, we report that a significant amount of Σ3 deformation twins could be generated in a coarse-grained Al-7 Mg alloy by dynamic plastic deformation (DPD). A systematic investigation of the Σ3 boundaries shows that they are Σ3{112} type incoherent twin boundaries (ITBs). These ITBs have formed by gradual evolution from copious low-angle deformation bands through -twist Σ boundaries by lattice rotation. These findings provide an approach to generate deformation twin boundaries in high stacking fault energy metallic alloys. It is suggested that high solution content of Mg in the alloy and the special deformation mode of DPD played an important role in formation of the Σ and ITBs.

  9. The density-matrix renormalization group: a short introduction.

    Science.gov (United States)

    Schollwöck, Ulrich

    2011-07-13

    The density-matrix renormalization group (DMRG) method has established itself over the last decade as the leading method for the simulation of the statics and dynamics of one-dimensional strongly correlated quantum lattice systems. The DMRG is a method that shares features of a renormalization group procedure (which here generates a flow in the space of reduced density operators) and of a variational method that operates on a highly interesting class of quantum states, so-called matrix product states (MPSs). The DMRG method is presented here entirely in the MPS language. While the DMRG generally fails in larger two-dimensional systems, the MPS picture suggests a straightforward generalization to higher dimensions in the framework of tensor network states. The resulting algorithms, however, suffer from difficulties absent in one dimension, apart from a much more unfavourable efficiency, such that their ultimate success remains far from clear at the moment.

  10. Quantum renormalization group approach to quantum coherence and multipartite entanglement in an XXZ spin chain

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Wei [Zhejiang Institute of Modern Physics and Department of Physics, Zhejiang University, Hangzhou 310027 (China); Beijing Computational Science Research Center, Beijing 100193 (China); Xu, Jing-Bo, E-mail: xujb@zju.edu.cn [Zhejiang Institute of Modern Physics and Department of Physics, Zhejiang University, Hangzhou 310027 (China)

    2017-01-30

    We investigate the performances of quantum coherence and multipartite entanglement close to the quantum critical point of a one-dimensional anisotropic spin-1/2 XXZ spin chain by employing the real-space quantum renormalization group approach. It is shown that the quantum criticality of XXZ spin chain can be revealed by the singular behaviors of the first derivatives of renormalized quantum coherence and multipartite entanglement in the thermodynamics limit. Moreover, we find the renormalized quantum coherence and multipartite entanglement obey certain universal exponential-type scaling laws in the vicinity of the quantum critical point of XXZ spin chain. - Highlights: • The QPT of XXZ chain is studied by renormalization group. • The renormalized coherence and multiparticle entanglement is investigated. • Scaling laws of renormalized coherence and multiparticle entanglement are revealed.

  11. Renormalization group aspects of 3-dimensional Pure U(1) lattice gauge theory

    International Nuclear Information System (INIS)

    Gopfert, M.; Mack, G.

    1983-01-01

    A few surprises in a recent study of the 3-dimensional pure U(1) lattice gauge theory model, from the point of view of the renormalization group theory, are discussed. Since the gauge group U(1) of this model is abelian, the model is subject to KramersWannier duality transformation. One obtains a ferromagnet with a global symmetry group Z. The duality transformation shows that the surface tension alpha of the model equals the strong tension of the U(1) gauge model. A theorem to represent the true asymptotic behaviour of alpha is derived. A second theorem considers the correlation functions. Discrepiancies between the theorems result in a solution that ''is regarded as a catastrophe'' in renormalization group theory. A lesson is drawn: To choose a good block spin in a renormalization group procedure, know what the low lying excitations of the theory are, to avoid integrating some of them by mischief

  12. Power-Aware Rationale for Using Coarse-Grained Transponders in IP-Over-WDM Networks

    DEFF Research Database (Denmark)

    Saldaña Cercos, Silvia; Resendo, Leandro C.; Ribeiro, Moises R. N.

    2015-01-01

    .e., using 10 Gbps technology)? (2) What is the long-term cost of coarse-grained designs? We define a power-aware mixed integer linear programming (MILP) formulation based on actual modular architectures where modules are upgraded as the network traffic increases. We introduce, for the first time, important...

  13. Coarse-grained model for the interconversion between different crystalline cellulose allomorphs

    Energy Technology Data Exchange (ETDEWEB)

    Langan, Paul [ORNL

    2012-01-01

    We present the results of Langevin dynamics simulations on a coarse grained model for crystalline cellulose. In particular, we analyze two different cellulose crystalline forms: cellulose I (the natural form of cellulose) and cellulose IIII (obtained after cellulose I is treated with anhydrous liquid ammonia). Cellulose IIII has been the focus of wide interest in the field of cellulosic biofuels as it can be efficiently hydrolyzed to glucose (its enzymatic degradation rates are up to 5 fold higher than those of cellulose I ). In turn, glucose can eventually be fermented into fuels. The coarse-grained model presented in this study is based on a simplified geometry and on an effective potential mimicking the changes in both intracrystalline hydrogen bonds and stacking interactions during the transition from cellulose I to cellulose IIII. The model accurately reproduces both structural and thermomechanical properties of cellulose I and IIII. The work presented herein describes the structural transition from cellulose I to cellulose IIII as driven by the change in the equilibrium state of two degrees of freedom in the cellulose chains. The structural transition from cellulose I to cellulose IIII is essentially reduced to a search for optimal spatial arrangement of the cellulose chains.

  14. Multiscale modeling, coarse-graining and shock wave computer simulationsin materials science

    Directory of Open Access Journals (Sweden)

    Martin O. Steinhauser

    2017-12-01

    Full Text Available My intention in this review article is to briefly discuss several major topics of presentdaycomputational materials science in order to show their importance for state-of-the-art materialsmodeling and computer simulation. The topics I discuss are multiscale modeling approaches forhierarchical systems such as biological macromolecules and related coarse-graining techniques, whichprovide an effcient means to investigate systems on the mesoscale, and shock wave physics whichhas many important and interesting multi- and interdisciplinary applications in research areas wherephysics, biology, chemistry, computer science, medicine and even engineering meet. In fact, recently,as a new emerging field, the use of coarse-grained approaches for the simulation of biologicalmacromolecules such as lipids and bilayer membranes and the investigation of their interaction withshock waves has become very popular. This emerging area of research may contribute not only toan improved understanding of the microscopic details of molecular self-assembly but may also leadto enhanced medical tumor treatments which are based on the destructive effects of High IntensityFocused Ultrasound (HIFU or shock waves when interacting with biological cells and tissue; theseare treatments which have been used in medicine for many years, but which are not well understoodfrom a fundamental physical point of view.

  15. Information Theoretic Tools for Parameter Fitting in Coarse Grained Models

    KAUST Repository

    Kalligiannaki, Evangelia

    2015-01-07

    We study the application of information theoretic tools for model reduction in the case of systems driven by stochastic dynamics out of equilibrium. The model/dimension reduction is considered by proposing parametrized coarse grained dynamics and finding the optimal parameter set for which the relative entropy rate with respect to the atomistic dynamics is minimized. The minimization problem leads to a generalization of the force matching methods to non equilibrium systems. A multiplicative noise example reveals the importance of the diffusion coefficient in the optimization problem.

  16. DNA Self-Assembly and Computation Studied with a Coarse-grained Dynamic Bonded Model

    DEFF Research Database (Denmark)

    Svaneborg, Carsten; Fellermann, Harold; Rasmussen, Steen

    2012-01-01

    We utilize a coarse-grained directional dynamic bonding DNA model [C. Svaneborg, Comp. Phys. Comm. (In Press DOI:10.1016/j.cpc.2012.03.005)] to study DNA self-assembly and DNA computation. In our DNA model, a single nucleotide is represented by a single interaction site, and complementary sites can...

  17. Synthetic Aperture Focusing Technique in Ultrasonic Inspection of Coarse Grained Materials

    Energy Technology Data Exchange (ETDEWEB)

    Stepinski, Tadeusz (Uppsala Univ., Signals and Systems, Box 528, SE-751 20 Uppsala (Sweden))

    2007-12-15

    Experience from the ultrasonic inspection of nuclear power plants has shown that large focused transducers are relatively effective in suppressing grain (structure) noise. Operation of a large focused transducer can be thought of as an integration (coherent summation) of individual beams reflected from the target and received by individual points at the transducer surface. Synthetic aperture focusing technique (SAFT), in its simplest version mimics an acoustic lens used for focusing beams at a desired point in the region of interest. Thus, SAFT should be able to suppress the grain noise in the similar way as the focused transducer does. This report presents the results of investigation of SAFT algorithms applied for post-processing of ultrasonic data acquired in inspection of coarse grained metals. The performance of SAFT in terms of its spatial (cross-range) resolution and grain noise suppression is studied. The evaluation is made based on the experimental data obtained from the ultrasonic inspection of test specimens with artificial defects (side drilled holes). SAFT algorithms for both contact and immersion mode are introduced and experimentally verified

  18. Rb-Sr geochronology of coarse-grained greywackes and argillites from the Coffs Harbour Block, eastern Australia

    International Nuclear Information System (INIS)

    Graham, I.J.; Korsch, R.J.

    1985-01-01

    The Coffs Harbour Block, eastern Australia, includes a sequence of turbidity-current-deposited greywackes and argillites dominated by quartz-poor to quartz-intermediate, volcanic-lithic and feldspathic types. The rocks have a common provenance consisting of dacite with minor andesite and rhyolite, derived from a continental margin volcanic arc. Rb-Sr whole-rock dating of coarse-grained greywackes and argillites suggests that low-grade regional metamorphism (prehnite-pumpellyite to lowest greenschist facies) has completely equilibrated sediments of all grain sizes, giving an age of 318 +- 8 Ma. A subsequent metamorphism which produced thermal biotite on a regional scale over the southern part of the area, re-equilibrated only the fine-grained sediments 238 +- 5 Ma ago; the coarse-grained sediments were unaffected isotopically and still lie on the older isochron. The wide variations in sandstone petrographic modes imply that the older isochron represents neither the age of volcanism in the magmatic arc nor the age of sedimentation at the deposition site, but rather dates the time of earlier metamorphism. (orig.)

  19. Renormalization group approach to causal bulk viscous cosmological models

    International Nuclear Information System (INIS)

    Belinchon, J A; Harko, T; Mak, M K

    2002-01-01

    The renormalization group method is applied to the study of homogeneous and flat Friedmann-Robertson-Walker type universes, filled with a causal bulk viscous cosmological fluid. The starting point of the study is the consideration of the scaling properties of the gravitational field equations, the causal evolution equation of the bulk viscous pressure and the equations of state. The requirement of scale invariance imposes strong constraints on the temporal evolution of the bulk viscosity coefficient, temperature and relaxation time, thus leading to the possibility of obtaining the bulk viscosity coefficient-energy density dependence. For a cosmological model with bulk viscosity coefficient proportional to the Hubble parameter, we perform the analysis of the renormalization group flow around the scale-invariant fixed point, thereby obtaining the long-time behaviour of the scale factor

  20. The Kadanoff lower-bound variational renormalization group applied to an SU(2) lattice spin model

    International Nuclear Information System (INIS)

    Thorleifsson, G.; Damgaard, P.H.

    1990-07-01

    We apply the variational lower-bound Renormalization Group transformation of Kadanoff to an SU(2) lattice spin model in 2 and 3 dimensions. Even in the one-hypercube framework of this renormalization group transformation the present model is characterised by having an infinite basis of fundamental operators. We investigate whether the lower-bound variational renormalization group transformation yields results stable under truncations of this operator basis. Our results show that for this particular spin model this is not the case. (orig.)

  1. Quantum renormalization group approach to geometric phases in spin chains

    International Nuclear Information System (INIS)

    Jafari, R.

    2013-01-01

    A relation between geometric phases and criticality of spin chains are studied using the quantum renormalization-group approach. I have shown how the geometric phase evolve as the size of the system becomes large, i.e., the finite size scaling is obtained. The renormalization scheme demonstrates how the first derivative of the geometric phase with respect to the field strength diverges at the critical point and maximum value of the first derivative, and its position, scales with the exponent of the system size

  2. Principal component analysis acceleration of rovibrational coarse-grain models for internal energy excitation and dissociation

    Science.gov (United States)

    Bellemans, Aurélie; Parente, Alessandro; Magin, Thierry

    2018-04-01

    The present work introduces a novel approach for obtaining reduced chemistry representations of large kinetic mechanisms in strong non-equilibrium conditions. The need for accurate reduced-order models arises from compression of large ab initio quantum chemistry databases for their use in fluid codes. The method presented in this paper builds on existing physics-based strategies and proposes a new approach based on the combination of a simple coarse grain model with Principal Component Analysis (PCA). The internal energy levels of the chemical species are regrouped in distinct energy groups with a uniform lumping technique. Following the philosophy of machine learning, PCA is applied on the training data provided by the coarse grain model to find an optimally reduced representation of the full kinetic mechanism. Compared to recently published complex lumping strategies, no expert judgment is required before the application of PCA. In this work, we will demonstrate the benefits of the combined approach, stressing its simplicity, reliability, and accuracy. The technique is demonstrated by reducing the complex quantum N2(g+1Σ) -N(S4u ) database for studying molecular dissociation and excitation in strong non-equilibrium. Starting from detailed kinetics, an accurate reduced model is developed and used to study non-equilibrium properties of the N2(g+1Σ) -N(S4u ) system in shock relaxation simulations.

  3. Coarse-grained debris flow dynamics on erodible beds

    Science.gov (United States)

    Lanzoni, Stefano; Gregoretti, Carlo; Stancanelli, Laura Maria

    2017-03-01

    A systematic set of flume experiments is used to investigate the features of velocity profiles within the body of coarse-grained debris flows and the dependence of the transport sediment concentration on the relevant parameters (runoff discharge, bed slope, grain size, and form). The flows are generated in a 10 m long laboratory flume, initially filled with a layer consisting of loose debris. After saturation, a prescribed water discharge is suddenly supplied over the granular bed, and the runoff triggers a debris flow wave that reaches nearly steady conditions. Three types of material have been used in the tests: gravel with mean grain size of 3 and 5 mm, and 3 mm glass spheres. Measured parameters included: triggering water discharge, volumetric sediment discharge, sediment concentration, flow depth, and velocity profiles. The dynamic similarity with full-sized debris flows is discussed on the basis of the relevant dimensionless parameters. Concentration data highlight the dependence on the slope angle and the importance of the quasi-static friction angle. The effects of flow rheology on the shape of velocity profiles are analyzed with attention to the role of different stress-generating mechanisms. A remarkable collapse of the dimensionless profiles is obtained by scaling the debris flow velocity with the runoff velocity, and a power law characterization is proposed following a heuristic approach. The shape of the profiles suggests a smooth transition between the different rheological regimes (collisional and frictional) that establish in the upper and lower regions of the flow and is compatible with the presence of multiple length scales dictated by the type of contacts (instantaneous or long lasting) between grains.

  4. The evolution of Bogolyubov's renormalization group

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    2000-01-01

    We review the evolution of the concept of Renormalization Group (RG). This notion, as was first introduced in quantum field theory (QFT) in the mid-fifties in N.N.Bogolyubov's formulation, is based upon a continuous symmetry of a solution with respect to transformation involving parameters (e.g., of a boundary condition) specifying some particular solution. To illustrate this approach's effectiveness, we end with its application to the analysis of the laser beam self-focusing in a non-linear medium

  5. On the representability problem and the physical meaning of coarse-grained models

    Energy Technology Data Exchange (ETDEWEB)

    Wagner, Jacob W.; Dama, James F.; Durumeric, Aleksander E. P.; Voth, Gregory A., E-mail: gavoth@uchicago.edu [Department of Chemistry, James Franck Institute, Institute for Biophysical Dynamics, and Computation Institute, The University of Chicago, Chicago, Illinois 60637 (United States)

    2016-07-28

    In coarse-grained (CG) models where certain fine-grained (FG, i.e., atomistic resolution) observables are not directly represented, one can nonetheless identify indirect the CG observables that capture the FG observable’s dependence on CG coordinates. Often, in these cases it appears that a CG observable can be defined by analogy to an all-atom or FG observable, but the similarity is misleading and significantly undermines the interpretation of both bottom-up and top-down CG models. Such problems emerge especially clearly in the framework of the systematic bottom-up CG modeling, where a direct and transparent correspondence between FG and CG variables establishes precise conditions for consistency between CG observables and underlying FG models. Here we present and investigate these representability challenges and illustrate them via the bottom-up conceptual framework for several simple analytically tractable polymer models. The examples provide special focus on the observables of configurational internal energy, entropy, and pressure, which have been at the root of controversy in the CG literature, as well as discuss observables that would seem to be entirely missing in the CG representation but can nonetheless be correlated with CG behavior. Though we investigate these problems in the framework of systematic coarse-graining, the lessons apply to top-down CG modeling also, with crucial implications for simulation at constant pressure and surface tension and for the interpretations of structural and thermodynamic correlations for comparison to experiment.

  6. Quarkonia from charmonium and renormalization group equations

    International Nuclear Information System (INIS)

    Ditsas, P.; McDougall, N.A.; Moorhouse, R.G.

    1978-01-01

    A prediction of the upsilon and strangeonium spectra is made from the charmonium spectrum by solving the Salpeter equation using an identical potential to that used in charmonium. Effective quark masses and coupling parameters αsub(s) are functions of the inter-quark distance according to the renormalization group equations. The use of the Fermi-Breit Hamiltonian for obtaining the charmonium hyperfine splitting is criticized. (Auth.)

  7. Thinning Approximation for Two-Dimensional Scattering Patterns from Coarse-Grained Polymer Melts under Shear Flow

    Science.gov (United States)

    Hagita, Katsumi; Murashima, Takahiro; Takano, Hiroshi; Kawakatsu, Toshihiro

    2017-12-01

    We proposed a thinning approximation (TA) for estimation of the two-dimensional (2D) wide-angle scattering patterns from Kremer-Grest polymer melts under shear. In the TA, extra particles are inserted at the middle of bonds for fine-graining of the coarse-grained polymers. For the case without the TA, spots corresponding to the orientation of bonds at a high shear rate are difficult to observe because the bond length of successive particles is comparable to the distance between neighboring particles. With the insertion of the extra particles, a ring pattern originating from the neighboring particles can be moved to a wide-angle region. Thus, we can observe the spots at high shear rates. We also examined the relationship between 2D scattering patterns and the Weissenberg number, which is defined as the product of the shear rate and the longest relaxation time. It is confirmed that the relationship for coarse-grained polymers with the TA is consistent with that of the all-atomistic model of polyethylene.

  8. Scaling algebras and renormalization group in algebraic quantum field theory

    International Nuclear Information System (INIS)

    Buchholz, D.; Verch, R.

    1995-01-01

    For any given algebra of local observables in Minkowski space an associated scaling algebra is constructed on which renormalization group (scaling) transformations act in a canonical manner. The method can be carried over to arbitrary spacetime manifolds and provides a framework for the systematic analysis of the short distance properties of local quantum field theories. It is shown that every theory has a (possibly non-unique) scaling limit which can be classified according to its classical or quantum nature. Dilation invariant theories are stable under the action of the renormalization group. Within this framework the problem of wedge (Bisognano-Wichmann) duality in the scaling limit is discussed and some of its physical implications are outlined. (orig.)

  9. Coarse-grain parallelism using remote method invocation

    Energy Technology Data Exchange (ETDEWEB)

    Hebert, A. [Ecole Polytechnique de Montreal, Qc. (Canada)

    2003-07-01

    The paper describes a user-oriented framework specifically designed to facilitate the development and supervision of coarse-grain parallel applications in reactor physics. The proposed user-oriented framework was designed and implemented in Java, in such a way to obtain a simple and robust application. The proposed approach is based on Java Native Interface(JNI) for integrating the Fortran legacy code and on Remote Method Invocation (RMI) for distributing the calculation load over the farm of processors. Dynamic code downloading over the network is possible. We are presenting the application of this approach to supervision of lattice calculations using the open source Dragon code. The Java layer surrounding Dragon can also be used to construct execution procedures, computational schemes and graphical user interfaces. This approach can be used with any existing legacy Fortran code, as soon as its input/output data structures are Dragon-compatible. (author)

  10. Coarse-graining as a downward causation mechanism

    Science.gov (United States)

    Flack, Jessica C.

    2017-11-01

    Downward causation is the controversial idea that `higher' levels of organization can causally influence behaviour at `lower' levels of organization. Here I propose that we can gain traction on downward causation by being operational and examining how adaptive systems identify regularities in evolutionary or learning time and use these regularities to guide behaviour. I suggest that in many adaptive systems components collectively compute their macroscopic worlds through coarse-graining. I further suggest we move from simple feedback to downward causation when components tune behaviour in response to estimates of collectively computed macroscopic properties. I introduce a weak and strong notion of downward causation and discuss the role the strong form plays in the origins of new organizational levels. I illustrate these points with examples from the study of biological and social systems and deep neural networks. This article is part of the themed issue 'Reconceptualizing the origins of life'.

  11. Coarse-grain parallelism using remote method invocation

    International Nuclear Information System (INIS)

    Hebert, A.

    2003-01-01

    The paper describes a user-oriented framework specifically designed to facilitate the development and supervision of coarse-grain parallel applications in reactor physics. The proposed user-oriented framework was designed and implemented in Java, in such a way to obtain a simple and robust application. The proposed approach is based on Java Native Interface(JNI) for integrating the Fortran legacy code and on Remote Method Invocation (RMI) for distributing the calculation load over the farm of processors. Dynamic code downloading over the network is possible. We are presenting the application of this approach to supervision of lattice calculations using the open source Dragon code. The Java layer surrounding Dragon can also be used to construct execution procedures, computational schemes and graphical user interfaces. This approach can be used with any existing legacy Fortran code, as soon as its input/output data structures are Dragon-compatible. (author)

  12. Multiscale Modeling at Nanointerfaces: Polymer Thin Film Materials Discovery via Thermomechanically Consistent Coarse Graining

    Science.gov (United States)

    Hsu, David D.

    Due to high nanointerfacial area to volume ratio, the properties of "nanoconfined" polymer thin films, blends, and composites become highly altered compared to their bulk homopolymer analogues. Understanding the structure-property mechanisms underlying this effect is an active area of research. However, despite extensive work, a fundamental framework for predicting the local and system-averaged thermomechanical properties as a function of configuration and polymer species has yet to be established. Towards bridging this gap, here, we present a novel, systematic coarse-graining (CG) method which is able to capture quantitatively, the thermomechanical properties of real polymer systems in bulk and in nanoconfined geometries. This method, which we call thermomechanically consistent coarse-graining (TCCG), is a two-bead-per-monomer CG hybrid approach through which bonded interactions are optimized to match the atomistic structure via the Iterative Boltzmann Inversion method (IBI), and nonbonded interactions are tuned to macroscopic targets through parametric studies. We validate the TCCG method by systematically developing coarse-grain models for a group of five specialized methacrylate-based polymers including poly(methyl methacrylate) (PMMA). Good correlation with bulk all-atom (AA) simulations and experiments is found for the temperature-dependent glass transition temperature (Tg) Flory-Fox scaling relationships, self-diffusion coefficients of liquid monomers, and modulus of elasticity. We apply this TCCG method also to bulk polystyrene (PS) using a comparable coarse-grain CG bead mapping strategy. The model demonstrates chain stiffness commensurate with experiments, and we utilize a density-correction term to improve the transferability of the elastic modulus over a 500 K range. Additionally, PS and PMMA models capture the unexplained, characteristically dissimilar scaling of Tg with the thickness of free-standing films as seen in experiments. Using vibrational

  13. Computing the effective action with the functional renormalization group

    Energy Technology Data Exchange (ETDEWEB)

    Codello, Alessandro [CP3-Origins and the Danish IAS University of Southern Denmark, Odense (Denmark); Percacci, Roberto [SISSA, Trieste (Italy); INFN, Sezione di Trieste, Trieste (Italy); Rachwal, Leslaw [Fudan University, Department of Physics, Center for Field Theory and Particle Physics, Shanghai (China); Tonero, Alberto [ICTP-SAIFR and IFT, Sao Paulo (Brazil)

    2016-04-15

    The ''exact'' or ''functional'' renormalization group equation describes the renormalization group flow of the effective average action Γ{sub k}. The ordinary effective action Γ{sub 0} can be obtained by integrating the flow equation from an ultraviolet scale k = Λ down to k = 0. We give several examples of such calculations at one-loop, both in renormalizable and in effective field theories. We reproduce the four-point scattering amplitude in the case of a real scalar field theory with quartic potential and in the case of the pion chiral Lagrangian. In the case of gauge theories, we reproduce the vacuum polarization of QED and of Yang-Mills theory. We also compute the two-point functions for scalars and gravitons in the effective field theory of scalar fields minimally coupled to gravity. (orig.)

  14. Dry Martini, a Coarse-Grained Force Field for Lipid Membrane Simblations with Implicit Solvent

    NARCIS (Netherlands)

    Arnarez, Clement; Uusitalo, Jaakko J.; Masman, Marcelo F.; Ingolfsson, Helgi I.; de Jong, Djurre H.; Melo, Manuel N.; Periole, Xavier; de Vries, Alex H.; Marrink, Siewert J.

    Coarse-grained (CG) models allow simulation of larger systems for longer times by decreasing the number of degrees of freedom compared with all-atom models. Here we introduce an implicit-solvent version of the popular CG Martini model, nicknamed Dry Martini. To account for the omitted solvent

  15. The Bogolyubov renormalization group. Second English printing

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1996-01-01

    We begin with personal notes describing the atmosphere of 'Bogolyubov renormalization group' birth. Then we expose the history of RG discovery in the QFT and of the RG method devising in the mid-fifties. The third part is devoted to proliferation of RG ideas into diverse parts of theoretical physics. We conclude with discussing the perspective of RG method further development and its application in mathematical physics. 58 refs

  16. Functional renormalization group approach to interacting three-dimensional Weyl semimetals

    Science.gov (United States)

    Sharma, Anand; Scammell, Arthur; Krieg, Jan; Kopietz, Peter

    2018-03-01

    We investigate the effect of long-range Coulomb interaction on the quasiparticle properties and the dielectric function of clean three-dimensional Weyl semimetals at zero temperature using a functional renormalization group (FRG) approach. The Coulomb interaction is represented via a bosonic Hubbard-Stratonovich field which couples to the fermionic density. We derive truncated FRG flow equations for the fermionic and bosonic self-energies and for the three-legged vertices with two fermionic and one bosonic external legs. We consider two different cutoff schemes—cutoff in fermionic or bosonic propagators—in order to calculate the renormalized quasiparticle velocity and the dielectric function for an arbitrary number of Weyl nodes and the interaction strength. If we approximate the dielectric function by its static limit, our results for the velocity and the dielectric function are in good agreement with that of A. A. Abrikosov and S. D. Beneslavskiĭ [Sov. Phys. JETP 32, 699 (1971)] exhibiting slowly varying logarithmic momentum dependence for small momenta. We extend their result for an arbitrary number of Weyl nodes and finite frequency by evaluating the renormalized velocity in the presence of dynamic screening and calculate the wave function renormalization.

  17. Renormalization group flow of scalar models in gravity

    International Nuclear Information System (INIS)

    Guarnieri, Filippo

    2014-01-01

    In this Ph.D. thesis we study the issue of renormalizability of gravitation in the context of the renormalization group (RG), employing both perturbative and non-perturbative techniques. In particular, we focus on different gravitational models and approximations in which a central role is played by a scalar degree of freedom, since their RG flow is easier to analyze. We restrict our interest in particular to two quantum gravity approaches that have gained a lot of attention recently, namely the asymptotic safety scenario for gravity and the Horava-Lifshitz quantum gravity. In the so-called asymptotic safety conjecture the high energy regime of gravity is controlled by a non-Gaussian fixed point which ensures non-perturbative renormalizability and finiteness of the correlation functions. We then investigate the existence of such a non trivial fixed point using the functional renormalization group, a continuum version of the non-perturbative Wilson's renormalization group. In particular we quantize the sole conformal degree of freedom, which is an approximation that has been shown to lead to a qualitatively correct picture. The question of the existence of a non-Gaussian fixed point in an infinite-dimensional parameter space, that is for a generic f(R) theory, cannot however be studied using such a conformally reduced model. Hence we study it by quantizing a dynamically equivalent scalar-tensor theory, i.e. a generic Brans-Dicke theory with ω=0 in the local potential approximation. Finally, we investigate, using a perturbative RG scheme, the asymptotic freedom of the Horava-Lifshitz gravity, that is an approach based on the emergence of an anisotropy between space and time which lifts the Newton's constant to a marginal coupling and explicitly preserves unitarity. In particular we evaluate the one-loop correction in 2+1 dimensions quantizing only the conformal degree of freedom.

  18. Quantum field theory and phase transitions: universality and renormalization group; Theorie quantique des champs et transitions de phase: universalite et groupe de renormalisation

    Energy Technology Data Exchange (ETDEWEB)

    Zinn-Justin, J

    2003-08-01

    In the quantum field theory the problem of infinite values has been solved empirically through a method called renormalization, this method is satisfying only in the framework of renormalization group. It is in the domain of statistical physics and continuous phase transitions that these issues are the easiest to discuss. Within the framework of a course in theoretical physics the author introduces the notions of continuous limits and universality in stochastic systems operating with a high number of freedom degrees. It is shown that quasi-Gaussian and mean field approximation are unable to describe phase transitions in a satisfying manner. A new concept is required: it is the notion of renormalization group whose fixed points allow us to understand universality beyond mean field. The renormalization group implies the idea that long distance correlations near the transition temperature might be described by a statistical field theory that is a quantum field in imaginary time. Various forms of renormalization group equations are presented and solved in particular boundary limits, namely for fields with high numbers of components near the dimensions 4 and 2. The particular case of exact renormalization group is also introduced. (A.C.)

  19. Critical point phenomena: universal physics at large length scales

    International Nuclear Information System (INIS)

    Bruce, A.; Wallace, D.

    1993-01-01

    This article is concerned with the behaviour of a physical system at, or close to, a critical point (ebullition, ferromagnetism..): study of the phenomena displayed in the critical region (Ising model, order parameter, correlation length); description of the configurations (patterns) formed by the microscopic degrees of freedom near a critical point, essential concepts of the renormalization group (coarse-graining, system flow, fixed-point and scale-invariance); how these concepts knit together to form the renormalization group method; and what kind of problems may be resolved by the renormalization group method. 12 figs., 1 ref

  20. Renormalization-group decimation technique for spectra, wave-functions and density of states

    International Nuclear Information System (INIS)

    Wiecko, C.; Roman, E.

    1983-09-01

    The Renormalization Group decimation technique is very useful for problems described by 1-d nearest neighbour tight-binding model with or without translational invariance. We show how spectra, wave-functions and density of states can be calculated with little numerical work from the renormalized coefficients upon iteration. The results of this new procedure are verified using the model of Soukoulis and Economou. (author)

  1. Property A and Coarse Embedding for Locally Compact Groups

    DEFF Research Database (Denmark)

    Li, Kang

    property A. In a joint work with Knudby, we characterize the connected simple Lie groups with the discrete topology that have different approximation properties (see Article B). Moreover, we give a contractive Schur multiplier characterization of locally compact groups coarsely embeddable into Hilbert......In the study of the Novikov conjecture, property A and coarse embedding of metric spaces were introduced by Yu and Gromov, respectively. The main topic of the thesis is property A and coarse embedding for locally compact second countable groups. We prove that many of the results that are known...... to hold in the discrete setting, hold also in the locally compact setting.In a joint work with Deprez, we show that property A is equivalent to amenability at infinity and the strong Novikov conjecture is true for every locally compact group that embeds coarsely into a Hilbert space (see Article A...

  2. The renormalization-group flux of the conformally reduced quantum gravity; Der Renormierungsgruppen-Fluss der konform-reduzierten Quantengravitation

    Energy Technology Data Exchange (ETDEWEB)

    Weyer, Holger

    2010-12-17

    We analyze the conceptual role of background independence in the application of the effective average action to quantum gravity. Insisting on a background independent nonperturbative renormalization group (RG) flow the coarse graining operation must be defined in terms of an unspecified variable metric since no rigid metric of a fixed background spacetime is available. This leads to an extra field dependence in the functional RG equation and a significantly different RG ow in comparison to the standard flow equation with a rigid metric in the mode cutoff. The background independent RG flow can possess a non-Gaussian fixed point, for instance, even though the corresponding standard one does not. We demonstrate the importance of this universal, essentially kinematical effect by computing the RG flow of Quantum Einstein Gravity (QEG) in the ''conformally reduced'' theory which discards all degrees of freedom contained in the metric except the conformal one. The conformally reduced Einstein-Hilbert approximation has exactly the same qualitative properties as in the full Einstein-Hilbert truncation. In particular it possesses the non-Gaussian fixed point which is necessary for asymptotic safety. Without the extra field dependence the resulting RG flow is that of a simple {phi}{sup 4}-theory. We employ the Local Potential Approximation for the conformal factor to generalize the RG flow on an infinite dimensional theory space. Again we find a Gaussian as well as a non-Gaussian fixed point which provides further evidence for the viability of the asymptotic safety scenario. The analog of the invariant cubic in the curvature which spoils perturbative renormalizability is seen to be unproblematic for the asymptotic safety of the conformally reduced theory. The scaling fields and dimensions of both fixed points are obtained explicitly and possible implications for the predictivity of the theory are discussed. Since the RG flow depends on the topology of the

  3. Nonperturbative renormalization-group approach preserving the momentum dependence of correlation functions

    Science.gov (United States)

    Rose, F.; Dupuis, N.

    2018-05-01

    We present an approximation scheme of the nonperturbative renormalization group that preserves the momentum dependence of correlation functions. This approximation scheme can be seen as a simple improvement of the local potential approximation (LPA) where the derivative terms in the effective action are promoted to arbitrary momentum-dependent functions. As in the LPA, the only field dependence comes from the effective potential, which allows us to solve the renormalization-group equations at a relatively modest numerical cost (as compared, e.g., to the Blaizot-Mendéz-Galain-Wschebor approximation scheme). As an application we consider the two-dimensional quantum O(N ) model at zero temperature. We discuss not only the two-point correlation function but also higher-order correlation functions such as the scalar susceptibility (which allows for an investigation of the "Higgs" amplitude mode) and the conductivity. In particular, we show how, using Padé approximants to perform the analytic continuation i ωn→ω +i 0+ of imaginary frequency correlation functions χ (i ωn) computed numerically from the renormalization-group equations, one can obtain spectral functions in the real-frequency domain.

  4. On Newton-Cartan local renormalization group and anomalies

    Energy Technology Data Exchange (ETDEWEB)

    Auzzi, Roberto [Dipartimento di Matematica e Fisica, Università Cattolica del Sacro Cuore,Via Musei 41, 25121 Brescia (Italy); INFN Sezione di Perugia,Via A. Pascoli, 06123 Perugia (Italy); Baiguera, Stefano; Filippini, Francesco [Dipartimento di Matematica e Fisica, Università Cattolica del Sacro Cuore,Via Musei 41, 25121 Brescia (Italy); Nardelli, Giuseppe [Dipartimento di Matematica e Fisica, Università Cattolica del Sacro Cuore,Via Musei 41, 25121 Brescia (Italy); TIFPA - INFN, c/o Dipartimento di Fisica, Università di Trento,38123 Povo (Italy)

    2016-11-28

    Weyl consistency conditions are a powerful tool to study the irreversibility properties of the renormalization group. We apply this formalism to non-relativistic theories in 2 spatial dimensions with boost invariance and dynamical exponent z=2. Different possibilities are explored, depending on the structure of the gravitational background used as a source for the energy-momentum tensor.

  5. On Newton-Cartan local renormalization group and anomalies

    International Nuclear Information System (INIS)

    Auzzi, Roberto; Baiguera, Stefano; Filippini, Francesco; Nardelli, Giuseppe

    2016-01-01

    Weyl consistency conditions are a powerful tool to study the irreversibility properties of the renormalization group. We apply this formalism to non-relativistic theories in 2 spatial dimensions with boost invariance and dynamical exponent z=2. Different possibilities are explored, depending on the structure of the gravitational background used as a source for the energy-momentum tensor.

  6. The quantum-field renormalization group in the problem of a growing phase boundary

    International Nuclear Information System (INIS)

    Antonov, N.V.; Vasil'ev, A.N.

    1995-01-01

    Within the quantum-field renormalization-group approach we examine the stochastic equation discussed by S.I. Pavlik in describing a randomly growing phase boundary. We show that, in contrast to Pavlik's assertion, the model is not multiplicatively renormalizable and that its consistent renormalization-group analysis requires introducing an infinite number of counterterms and the respective coupling constants (open-quotes chargeclose quotes). An explicit calculation in the one-loop approximation shows that a two-dimensional surface of renormalization-group points exits in the infinite-dimensional charge space. If the surface contains an infrared stability region, the problem allows for scaling with the nonuniversal critical dimensionalities of the height of the phase boundary and time, δ h and δ t , which satisfy the exact relationship 2 δ h = δ t + d, where d is the dimensionality of the phase boundary. 23 refs., 1 tab

  7. An overview of molecular dynamics simulations of oxidized lipid systems, with a comparison of ELBA and MARTINI force fields for coarse grained lipid simulations

    DEFF Research Database (Denmark)

    Siani, Pablo; de Souza, R M; Dias, L G

    2016-01-01

    our new data of all-atom and coarse-grained simulations of hydroperoxidized lipid monolayer and bilayer systems and (iii) provide a comparison of the MARTINI and ELBA coarse grained force fields for lipid bilayer systems. We show that the better electrostatic treatment of interactions in ELBA is able...

  8. Coarse-grained Simulations of Substrate Export through Multidrug Efflux Transporter AcrB

    Science.gov (United States)

    Jewel, Yead; Dutta, Prashanta; Liu, Jin

    2017-11-01

    The treatment of bacterial infectious diseases hampered by the overexpression of multidrug resistance (MDR) systems. The MDR system actively pumps the antibiotic drugs as well as other toxic compounds out of the cells. During the pumping, AcrB (one of the key MDR components) undergoes a series of large-scale proton/substrate dependent conformational changes. In this work, we implement a hybrid coarse-grained PACE force field that couples the united-atom protein model with the coarse-grained MARTINI water/lipid, to investigate the conformational changes of AcrB. We first develop the substrate force field which is compatible with PACE, then we implement the force field to explore large scale structural changes of AcrB in microsecond simulations. The effects of the substrate and the protonation states of two key residues: Asp407 and Asp408, are investigated. Our results show that the drug export through AcrB is proton as well as substrate dependent. Our simulations explain molecular mechanisms of substrate transport through AcrB complex, as well as provide valuable insights for designing proper antibiotic drugs. Research reported in this publication was supported by the National Institute of General Medical Sciences of the National Institutes of Health under Award Number R01GM122081.

  9. A renormalization group theory of cultural evolution

    OpenAIRE

    Fath, Gabor; Sarvary, Miklos

    2003-01-01

    We present a theory of cultural evolution based upon a renormalization group scheme. We consider rational but cognitively limited agents who optimize their decision making process by iteratively updating and refining the mental representation of their natural and social environment. These representations are built around the most important degrees of freedom of their world. Cultural coherence among agents is defined as the overlap of mental representations and is characterized using an adequa...

  10. An analytical coarse-graining method which preserves the free energy, structural correlations, and thermodynamic state of polymer melts from the atomistic to the mesoscale.

    Science.gov (United States)

    McCarty, J; Clark, A J; Copperman, J; Guenza, M G

    2014-05-28

    Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is a coarse-grained model based on integral equation theory, which can represent polymer chains at variable levels of chemical details. The model is analytical and depends on molecular and thermodynamic parameters of the system under study, as well as on the direct correlation function in the k → 0 limit, c0. A numerical solution to the PRISM integral equations is used to determine c0, by adjusting the value of the effective hard sphere diameter, dHS, to agree with the predicted equation of state. This single quantity parameterizes the coarse-grained potential, which is used to perform mesoscale simulations that are directly compared with atomistic-level simulations of the same system. We test our coarse-graining formalism by comparing structural correlations, isothermal compressibility, equation of state, Helmholtz and Gibbs free energies, and potential energy and entropy using both united atom and coarse-grained descriptions. We find quantitative agreement between the analytical formalism for the thermodynamic properties, and the results of Molecular Dynamics simulations, independent of the chosen level of representation. In the mesoscale description, the potential energy of the soft-particle interaction becomes a free energy in the coarse-grained coordinates which preserves the excess free energy from an ideal gas across all levels of description. The structural consistency between the united-atom and mesoscale descriptions means the relative entropy between descriptions has been minimized without any variational optimization parameters. The approach is general and applicable to any polymeric system in different thermodynamic conditions.

  11. Finite cluster renormalization group for disordered two-dimensional systems

    International Nuclear Information System (INIS)

    El Kenz, A.

    1987-09-01

    A new type of renormalization group theory using the generalized Callen identities is exploited in the study of the disordered systems. Bond diluted and frustrated Ising systems on a square lattice are analyzed with this new scheme. (author). 9 refs, 2 figs, 2 tabs

  12. De Sitter stability and coarse graining

    Energy Technology Data Exchange (ETDEWEB)

    Markkanen, T. [Imperial College London, Department of Physics, London (United Kingdom); King' s College London, Department of Physics, London (United Kingdom)

    2018-02-15

    We present a 4-dimensional back reaction analysis of de Sitter space for a conformally coupled scalar field in the presence of vacuum energy initialized in the Bunch-Davies vacuum. In contrast to the usual semi-classical prescription, as the source term in the Friedmann equations we use expectation values where the unobservable information hidden by the cosmological event horizon has been neglected i.e. coarse grained over. It is shown that in this approach the energy-momentum is precisely thermal with constant temperature despite the dilution from the expansion of space due to a flux of energy radiated from the horizon. This leads to a self-consistent solution for the Hubble rate, which is gradually evolving and at late times deviates significantly from de Sitter. Our results hence imply de Sitter space to be unstable in this prescription. The solution also suggests dynamical vacuum energy: the continuous flux of energy is balanced by the generation of negative vacuum energy, which accumulatively decreases the overall contribution. Finally, we show that our results admit a thermodynamic interpretation which provides a simple alternate derivation of the mechanism. For very long times the solutions coincide with flat space. (orig.)

  13. De Sitter stability and coarse graining

    International Nuclear Information System (INIS)

    Markkanen, T.

    2018-01-01

    We present a 4-dimensional back reaction analysis of de Sitter space for a conformally coupled scalar field in the presence of vacuum energy initialized in the Bunch-Davies vacuum. In contrast to the usual semi-classical prescription, as the source term in the Friedmann equations we use expectation values where the unobservable information hidden by the cosmological event horizon has been neglected i.e. coarse grained over. It is shown that in this approach the energy-momentum is precisely thermal with constant temperature despite the dilution from the expansion of space due to a flux of energy radiated from the horizon. This leads to a self-consistent solution for the Hubble rate, which is gradually evolving and at late times deviates significantly from de Sitter. Our results hence imply de Sitter space to be unstable in this prescription. The solution also suggests dynamical vacuum energy: the continuous flux of energy is balanced by the generation of negative vacuum energy, which accumulatively decreases the overall contribution. Finally, we show that our results admit a thermodynamic interpretation which provides a simple alternate derivation of the mechanism. For very long times the solutions coincide with flat space. (orig.)

  14. Phase structure of NJL model with weak renormalization group

    Science.gov (United States)

    Aoki, Ken-Ichi; Kumamoto, Shin-Ichiro; Yamada, Masatoshi

    2018-06-01

    We analyze the chiral phase structure of the Nambu-Jona-Lasinio model at finite temperature and density by using the functional renormalization group (FRG). The renormalization group (RG) equation for the fermionic effective potential V (σ ; t) is given as a partial differential equation, where σ : = ψ bar ψ and t is a dimensionless RG scale. When the dynamical chiral symmetry breaking (DχSB) occurs at a certain scale tc, V (σ ; t) has singularities originated from the phase transitions, and then one cannot follow RG flows after tc. In this study, we introduce the weak solution method to the RG equation in order to follow the RG flows after the DχSB and to evaluate the dynamical mass and the chiral condensate in low energy scales. It is shown that the weak solution of the RG equation correctly captures vacuum structures and critical phenomena within the pure fermionic system. We show the chiral phase diagram on temperature, chemical potential and the four-Fermi coupling constant.

  15. Applications of the renormalization group approach to problems in quantum field theory

    International Nuclear Information System (INIS)

    Renken, R.L.

    1985-01-01

    The presence of fluctuations at many scales of length complicates theories of quantum fields. However, interest is often focused on the low-energy consequences of a theory rather than the short distance fluctuations. In the renormalization-group approach, one takes advantage of this by constructing an effective theory with identical low-energy behavior, but without short distance fluctuations. Three problems of this type are studied here. In chapter 1, an effective lagrangian is used to compute the low-energy consequences of theories of technicolor. Corrections to weak-interaction parameters are found to be small, but conceivably measurable. In chapter 2, the renormalization group approach is applied to second order phase transitions in lattice gauge theories such as the deconfining transition in the U(1) theory. A practical procedure for studying the critical behavior based on Monte Carlo renormalization group methods is described in detail; no numerical results are presented. Chapter 3 addresses the problem of computing the low-energy behavior of atoms directly from Schrodinger's equation. A straightforward approach is described, but is found to be impractical

  16. Renormalization group equations with multiple coupling constants

    International Nuclear Information System (INIS)

    Ghika, G.; Visinescu, M.

    1975-01-01

    The main purpose of this paper is to study the renormalization group equations of a renormalizable field theory with multiple coupling constants. A method for the investigation of the asymptotic stability is presented. This method is applied to a gauge theory with Yukawa and self-quartic couplings of scalar mesons in order to find the domains of asymptotic freedom. An asymptotic expansion for the solutions which tend to the origin of the coupling constants is given

  17. On the Effect of Sphere-Overlap on Super Coarse-Grained Models of Protein Assemblies

    Science.gov (United States)

    Degiacomi, Matteo T.

    2018-05-01

    Ion mobility mass spectrometry (IM/MS) can provide structural information on intact protein complexes. Such data, including connectivity and collision cross sections (CCS) of assemblies' subunits, can in turn be used as a guide to produce representative super coarse-grained models. These models are constituted by ensembles of overlapping spheres, each representing a protein subunit. A model is considered plausible if the CCS and sphere-overlap levels of its subunits fall within predetermined confidence intervals. While the first is determined by experimental error, the latter is based on a statistical analysis on a range of protein dimers. Here, we first propose a new expression to describe the overlap between two spheres. Then we analyze the effect of specific overlap cutoff choices on the precision and accuracy of super coarse-grained models. Finally, we propose a method to determine overlap cutoff levels on a per-case scenario, based on collected CCS data, and show that it can be applied to the characterization of the assembly topology of symmetrical homo-multimers. [Figure not available: see fulltext.

  18. Coarse-graining to the meso and continuum scales with molecular-dynamics-like models

    Science.gov (United States)

    Plimpton, Steve

    Many engineering-scale problems that industry or the national labs try to address with particle-based simulations occur at length and time scales well beyond the most optimistic hopes of traditional coarse-graining methods for molecular dynamics (MD), which typically start at the atomic scale and build upward. However classical MD can be viewed as an engine for simulating particles at literally any length or time scale, depending on the models used for individual particles and their interactions. To illustrate I'll highlight several coarse-grained (CG) materials models, some of which are likely familiar to molecular-scale modelers, but others probably not. These include models for water droplet freezing on surfaces, dissipative particle dynamics (DPD) models of explosives where particles have internal state, CG models of nano or colloidal particles in solution, models for aspherical particles, Peridynamics models for fracture, and models of granular materials at the scale of industrial processing. All of these can be implemented as MD-style models for either soft or hard materials; in fact they are all part of our LAMMPS MD package, added either by our group or contributed by collaborators. Unlike most all-atom MD simulations, CG simulations at these scales often involve highly non-uniform particle densities. So I'll also discuss a load-balancing method we've implemented for these kinds of models, which can improve parallel efficiencies. From the physics point-of-view, these models may be viewed as non-traditional or ad hoc. But because they are MD-style simulations, there's an opportunity for physicists to add statistical mechanics rigor to individual models. Or, in keeping with a theme of this session, to devise methods that more accurately bridge models from one scale to the next.

  19. A hybrid particle–field molecular dynamics approach: a route toward efficient coarse-grained models for biomembranes

    International Nuclear Information System (INIS)

    Milano, Giuseppe; De Nicola, Antonio; Kawakatsu, Toshihiro

    2013-01-01

    This paper gives an overview of the coarse-grained models of phospholipids recently developed by the authors in the frame of a hybrid particle–field molecular dynamics technique. This technique employs a special class of coarse-grained models that are gaining popularity because they allow simulations of large scale systems and, at the same time, they provide sufficiently detailed chemistry for the mapping scheme adopted. The comparison of the computational costs of our approach with standard molecular dynamics simulations is a function of the system size and the number of processors employed in the parallel calculations. Due to the low amount of data exchange, the larger the number of processors, the better are the performances of the hybrid particle–field models. This feature makes these models very promising ones in the exploration of several problems in biophysics. (paper)

  20. A test of systematic coarse-graining of molecular dynamics simulations: Thermodynamic properties

    Science.gov (United States)

    Fu, Chia-Chun; Kulkarni, Pandurang M.; Scott Shell, M.; Gary Leal, L.

    2012-10-01

    Coarse-graining (CG) techniques have recently attracted great interest for providing descriptions at a mesoscopic level of resolution that preserve fluid thermodynamic and transport behaviors with a reduced number of degrees of freedom and hence less computational effort. One fundamental question arises: how well and to what extent can a "bottom-up" developed mesoscale model recover the physical properties of a molecular scale system? To answer this question, we explore systematically the properties of a CG model that is developed to represent an intermediate mesoscale model between the atomistic and continuum scales. This CG model aims to reduce the computational cost relative to a full atomistic simulation, and we assess to what extent it is possible to preserve both the thermodynamic and transport properties of an underlying reference all-atom Lennard-Jones (LJ) system. In this paper, only the thermodynamic properties are considered in detail. The transport properties will be examined in subsequent work. To coarse-grain, we first use the iterative Boltzmann inversion (IBI) to determine a CG potential for a (1-ϕ)N mesoscale particle system, where ϕ is the degree of coarse-graining, so as to reproduce the radial distribution function (RDF) of an N atomic particle system. Even though the uniqueness theorem guarantees a one to one relationship between the RDF and an effective pairwise potential, we find that RDFs are insensitive to the long-range part of the IBI-determined potentials, which provides some significant flexibility in further matching other properties. We then propose a reformulation of IBI as a robust minimization procedure that enables simultaneous matching of the RDF and the fluid pressure. We find that this new method mainly changes the attractive tail region of the CG potentials, and it improves the isothermal compressibility relative to pure IBI. We also find that there are optimal interaction cutoff lengths for the CG system, as a function of

  1. Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding

    Science.gov (United States)

    Knoch, Fabian; Schäfer, Ken; Diezemann, Gregor; Speck, Thomas

    2018-01-01

    We present a dynamic coarse-graining technique that allows one to simulate the mechanical unfolding of biomolecules or molecular complexes on experimentally relevant time scales. It is based on Markov state models (MSMs), which we construct from molecular dynamics simulations using the pulling coordinate as an order parameter. We obtain a sequence of MSMs as a function of the discretized pulling coordinate, and the pulling process is modeled by switching among the MSMs according to the protocol applied to unfold the complex. This way we cover seven orders of magnitude in pulling speed. In the region of rapid pulling, we additionally perform steered molecular dynamics simulations and find excellent agreement between the results of the fully atomistic and the dynamically coarse-grained simulations. Our technique allows the determination of the rates of mechanical unfolding in a dynamical range from approximately 10-8/ns to 1/ns thus reaching experimentally accessible time regimes without abandoning atomistic resolution.

  2. Coarse-Grained Online Monitoring of BTI Aging by Reusing Power-Gating Infrastructure

    OpenAIRE

    Tenentes, V.; Rossi, D.; Sheng Yang,; Khursheed, S.; Al-Hashimi, B.M.; Gunn, S.R.

    2017-01-01

    In this paper, we present a novel coarse-grained technique for monitoring online the Bias Temperature Instability (BTI) aging of circuits by exploiting their power gating infrastructure. The proposed technique relies on monitoring the discharge time of the virtual-power-network during stand-by operations, the value of which depends on the threshold voltage of the CMOS devices in the power-gated design (PGD). It does not require any distributed sensors, because the virtual-power network is alr...

  3. Ensemble Empirical Mode Decomposition based methodology for ultrasonic testing of coarse grain austenitic stainless steels.

    Science.gov (United States)

    Sharma, Govind K; Kumar, Anish; Jayakumar, T; Purnachandra Rao, B; Mariyappa, N

    2015-03-01

    A signal processing methodology is proposed in this paper for effective reconstruction of ultrasonic signals in coarse grained high scattering austenitic stainless steel. The proposed methodology is comprised of the Ensemble Empirical Mode Decomposition (EEMD) processing of ultrasonic signals and application of signal minimisation algorithm on selected Intrinsic Mode Functions (IMFs) obtained by EEMD. The methodology is applied to ultrasonic signals obtained from austenitic stainless steel specimens of different grain size, with and without defects. The influence of probe frequency and data length of a signal on EEMD decomposition is also investigated. For a particular sampling rate and probe frequency, the same range of IMFs can be used to reconstruct the ultrasonic signal, irrespective of the grain size in the range of 30-210 μm investigated in this study. This methodology is successfully employed for detection of defects in a 50mm thick coarse grain austenitic stainless steel specimens. Signal to noise ratio improvement of better than 15 dB is observed for the ultrasonic signal obtained from a 25 mm deep flat bottom hole in 200 μm grain size specimen. For ultrasonic signals obtained from defects at different depths, a minimum of 7 dB extra enhancement in SNR is achieved as compared to the sum of selected IMF approach. The application of minimisation algorithm with EEMD processed signal in the proposed methodology proves to be effective for adaptive signal reconstruction with improved signal to noise ratio. This methodology was further employed for successful imaging of defects in a B-scan. Copyright © 2014. Published by Elsevier B.V.

  4. Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms

    Science.gov (United States)

    Chan, Garnet Kin-Lic; Keselman, Anna; Nakatani, Naoki; Li, Zhendong; White, Steven R.

    2016-07-01

    Current descriptions of the ab initio density matrix renormalization group (DMRG) algorithm use two superficially different languages: an older language of the renormalization group and renormalized operators, and a more recent language of matrix product states and matrix product operators. The same algorithm can appear dramatically different when written in the two different vocabularies. In this work, we carefully describe the translation between the two languages in several contexts. First, we describe how to efficiently implement the ab initio DMRG sweep using a matrix product operator based code, and the equivalence to the original renormalized operator implementation. Next we describe how to implement the general matrix product operator/matrix product state algebra within a pure renormalized operator-based DMRG code. Finally, we discuss two improvements of the ab initio DMRG sweep algorithm motivated by matrix product operator language: Hamiltonian compression, and a sum over operators representation that allows for perfect computational parallelism. The connections and correspondences described here serve to link the future developments with the past and are important in the efficient implementation of continuing advances in ab initio DMRG and related algorithms.

  5. Experimental study on waves propagation over a coarse-grained sloping beach

    Science.gov (United States)

    Hsu, Tai-Wen; Lai, Jian-Wu

    2013-04-01

    This study investigates velocity fields of wave propagation over a coarse-grained sloping beach using laboratory experiments. The experiment was conducted in a wave flume of 25 m long, 0.5 m wide and 0.6 m high in which a coarse-grained sloping 1:5 beach was placed with two layers ball. The glass ball is D=7.9 cm and the center to center distance of each ball is 8.0 cm. The test section for observing wave and flow fields is located at the middle part of the flume. A piston type wave maker driven by an electromechanical hydraulic serve system is installed at the end of the flume. The intrinsic permeability Kp and turbulent drag coefficient Cf were obtained from steady flow water-head experiments. The flow velocity was measured by the particle image velocimeter (PIV) and digital image process (DIP) techniques. Eleven fields of view (FOVS) were integrated into a complete representation including the outer, surf and swash zone. Details of the definition sketch of the coarse-grained sloping beach model as well as experimental setup are referred to Lai et al. (2008). A high resolution of CCD camera was used to capture the images which was calibrated by the direct linear transform (DCT) algorithm proposed by Abed El-Aziz and Kar-Ara (1971). The water surface between the interface of air and water at each time step are calculated by Otsu' (1978) detect algorithm. The comparison shows that the water surface elevation observed by integrated image agrees well with that of Otsu' detection results. For the flow field measurement, each image pair was cross correlated with 32X32 pixel inter rogation window and a half overlap between adjacent windows. The repeatability and synchronization are the key elements for both wave motion and PIV technique. The wave profiles and flow field were compared during several wave periods to ensure that they can be reproduced by the present system. The water depth is kept as a constant of h=32 cm. The incident wave conditions are set to be wave

  6. Chaotic renormalization group approach to disordered systems

    International Nuclear Information System (INIS)

    Oliveira, P.M.C. de; Continentino, M.A.; Makler, S.S.; Anda, E.V.

    1984-01-01

    We study the eletronic properties of the disordered linear chain using a technique previously developed by some of the authors for an ordered chain. The equations of motion for the one electron Green function are obtained and the configuration average is done according to the GK scheme. The dynamical problem is transformed, using a renormalization group procedure, into a bidimensional map. The properties of this map are investigated and related to the localization properties of the eletronic system. (Author) [pt

  7. Nonthermal fixed points and the functional renormalization group

    International Nuclear Information System (INIS)

    Berges, Juergen; Hoffmeister, Gabriele

    2009-01-01

    Nonthermal fixed points represent basic properties of quantum field theories, in addition to vacuum or thermal equilibrium fixed points. The functional renormalization group on a closed real-time path provides a common framework for their description. For the example of an O(N) symmetric scalar theory it reveals a hierarchy of fixed point solutions, with increasing complexity from vacuum and thermal equilibrium to nonequilibrium

  8. Temperature renormalization group approach to spontaneous symmetry breaking

    International Nuclear Information System (INIS)

    Manesis, E.; Sakakibara, S.

    1985-01-01

    We apply renormalization group equations that describe the finite-temperature behavior of Green's functions to investigate thermal properties of spontaneous symmetry breaking. Specifically, in the O(N).O(N) symmetric model we study the change of symmetry breaking patterns with temperature, and show that there always exists the unbroken symmetry phase at high temperature, modifying the naive result of leading order in finite-temperature perturbation theory. (orig.)

  9. Coarse-grained Simulations of Sugar Transport and Conformational Changes of Lactose Permease

    Science.gov (United States)

    Liu, Jin; Jewel, S. M. Yead; Dutta, Prashanta

    2016-11-01

    Escherichia coli lactose permease (LacY) actively transports lactose and other galactosides across cell membranes through lactose/H+ symport process. Lactose/H+ symport is a highly complex process that involves sugar translocation, H+ transfer, as well as large-scale protein conformational changes. The complete picture of lactose/H+ symport is largely unclear due to the complexity and multiscale nature of the process. In this work, we develop the force field for sugar molecules compatible with PACE, a hybrid and coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid. After validation, we implement the new force field to investigate the transport of a β-D-galactopyranosyl-1-thio- β-D-galactopyranoside (TDG) molecule across a wild-type LacY during lactose/H+ symport process. Results show that the local interactions between TDG and LacY at the binding pocket are consistent with the X-ray experiment. Protonation of Glu325 stabilizes the TDG and inward-facing conformation of LacY. Protonation of Glu269 induces a dramatic protein structural reorganization and causes the expulsion of TDG from LacY to both sides of the membrane. The structural changes occur primarily in the N-terminal domain of LacY. This work is supported by NSF Grants: CBET-1250107 and CBET -1604211.

  10. Weak Galilean invariance as a selection principle for coarse-grained diffusive models.

    Science.gov (United States)

    Cairoli, Andrea; Klages, Rainer; Baule, Adrian

    2018-05-29

    How does the mathematical description of a system change in different reference frames? Galilei first addressed this fundamental question by formulating the famous principle of Galilean invariance. It prescribes that the equations of motion of closed systems remain the same in different inertial frames related by Galilean transformations, thus imposing strong constraints on the dynamical rules. However, real world systems are often described by coarse-grained models integrating complex internal and external interactions indistinguishably as friction and stochastic forces. Since Galilean invariance is then violated, there is seemingly no alternative principle to assess a priori the physical consistency of a given stochastic model in different inertial frames. Here, starting from the Kac-Zwanzig Hamiltonian model generating Brownian motion, we show how Galilean invariance is broken during the coarse-graining procedure when deriving stochastic equations. Our analysis leads to a set of rules characterizing systems in different inertial frames that have to be satisfied by general stochastic models, which we call "weak Galilean invariance." Several well-known stochastic processes are invariant in these terms, except the continuous-time random walk for which we derive the correct invariant description. Our results are particularly relevant for the modeling of biological systems, as they provide a theoretical principle to select physically consistent stochastic models before a validation against experimental data.

  11. A coarse-grained model for DNA origami.

    Science.gov (United States)

    Reshetnikov, Roman V; Stolyarova, Anastasia V; Zalevsky, Arthur O; Panteleev, Dmitry Y; Pavlova, Galina V; Klinov, Dmitry V; Golovin, Andrey V; Protopopova, Anna D

    2018-02-16

    Modeling tools provide a valuable support for DNA origami design. However, current solutions have limited application for conformational analysis of the designs. In this work we present a tool for a thorough study of DNA origami structure and dynamics. The tool is based on a novel coarse-grained model dedicated to geometry optimization and conformational analysis of DNA origami. We explored the ability of the model to predict dynamic behavior, global shapes, and fine details of two single-layer systems designed in hexagonal and square lattices using atomic force microscopy, Förster resonance energy transfer spectroscopy, and all-atom molecular dynamic simulations for validation of the results. We also examined the performance of the model for multilayer systems by simulation of DNA origami with published cryo-electron microscopy and atomic force microscopy structures. A good agreement between the simulated and experimental data makes the model suitable for conformational analysis of DNA origami objects. The tool is available at http://vsb.fbb.msu.ru/cosm as a web-service and as a standalone version.

  12. Coarse-grained simulation of polymer-filler blends

    Science.gov (United States)

    Legters, Gregg; Kuppa, Vikram; Beaucage, Gregory; Univ of Dayton Collaboration; Univ of Cincinnati Collaboration

    The practical use of polymers often relies on additives that improve the property of the mixture. Examples of such complex blends include tires, pigments, blowing agents and other reactive additives in thermoplastics, and recycled polymers. Such systems usually exhibit a complex partitioning of the components. Most prior work has either focused on fine-grained details such as molecular modeling of chains at interfaces, or on coarse, heuristic, trial-and-error approaches to compounding (eg: tire industry). Thus, there is a significant gap in our understanding of how complex hierarchical structure (across several decades in length) develops in these multicomponent systems. This research employs dissipative particle thermodynamics in conjunction with a pseudo-thermodynamic parameter derived from scattering experiments to represent polymer-filler interactions. DPD simulations will probe how filler dispersion and hierarchical morphology develops in these complex blends, and are validated against experimental (scattering) data. The outcome of our approach is a practical solution to compounding issues, based on a mutually validating experimental and simulation methodology. Support from the NSF (CMMI-1636036/1635865) is gratefully acknowledged.

  13. Coarse-graining and hybrid methods for efficient simulation of stochastic multi-scale models of tumour growth

    Science.gov (United States)

    de la Cruz, Roberto; Guerrero, Pilar; Calvo, Juan; Alarcón, Tomás

    2017-12-01

    The development of hybrid methodologies is of current interest in both multi-scale modelling and stochastic reaction-diffusion systems regarding their applications to biology. We formulate a hybrid method for stochastic multi-scale models of cells populations that extends the remit of existing hybrid methods for reaction-diffusion systems. Such method is developed for a stochastic multi-scale model of tumour growth, i.e. population-dynamical models which account for the effects of intrinsic noise affecting both the number of cells and the intracellular dynamics. In order to formulate this method, we develop a coarse-grained approximation for both the full stochastic model and its mean-field limit. Such approximation involves averaging out the age-structure (which accounts for the multi-scale nature of the model) by assuming that the age distribution of the population settles onto equilibrium very fast. We then couple the coarse-grained mean-field model to the full stochastic multi-scale model. By doing so, within the mean-field region, we are neglecting noise in both cell numbers (population) and their birth rates (structure). This implies that, in addition to the issues that arise in stochastic-reaction diffusion systems, we need to account for the age-structure of the population when attempting to couple both descriptions. We exploit our coarse-graining model so that, within the mean-field region, the age-distribution is in equilibrium and we know its explicit form. This allows us to couple both domains consistently, as upon transference of cells from the mean-field to the stochastic region, we sample the equilibrium age distribution. Furthermore, our method allows us to investigate the effects of intracellular noise, i.e. fluctuations of the birth rate, on collective properties such as travelling wave velocity. We show that the combination of population and birth-rate noise gives rise to large fluctuations of the birth rate in the region at the leading edge of

  14. Renormalization group procedure for potential −g/r2

    Directory of Open Access Journals (Sweden)

    S.M. Dawid

    2018-02-01

    Full Text Available Schrödinger equation with potential −g/r2 exhibits a limit cycle, described in the literature in a broad range of contexts using various regularizations of the singularity at r=0. Instead, we use the renormalization group transformation based on Gaussian elimination, from the Hamiltonian eigenvalue problem, of high momentum modes above a finite, floating cutoff scale. The procedure identifies a richer structure than the one we found in the literature. Namely, it directly yields an equation that determines the renormalized Hamiltonians as functions of the floating cutoff: solutions to this equation exhibit, in addition to the limit-cycle, also the asymptotic-freedom, triviality, and fixed-point behaviors, the latter in vicinity of infinitely many separate pairs of fixed points in different partial waves for different values of g.

  15. Functional renormalization group and Kohn-Sham scheme in density functional theory

    Science.gov (United States)

    Liang, Haozhao; Niu, Yifei; Hatsuda, Tetsuo

    2018-04-01

    Deriving accurate energy density functional is one of the central problems in condensed matter physics, nuclear physics, and quantum chemistry. We propose a novel method to deduce the energy density functional by combining the idea of the functional renormalization group and the Kohn-Sham scheme in density functional theory. The key idea is to solve the renormalization group flow for the effective action decomposed into the mean-field part and the correlation part. Also, we propose a simple practical method to quantify the uncertainty associated with the truncation of the correlation part. By taking the φ4 theory in zero dimension as a benchmark, we demonstrate that our method shows extremely fast convergence to the exact result even for the highly strong coupling regime.

  16. Absence of renormalization group pathologies near the critical temperature. Two examples

    International Nuclear Information System (INIS)

    Haller, K.; Kennedy, T.

    1996-01-01

    We consider real-space renormalization group transformations for Ising-type systems which are formally defined by where T(σ, σ') is a probability kernel, i.e., Σ σ' T(σ, σ') = 1, for every configuration σ. For each choice of the block spin configuration σ', let μ σ' , be the measure on spin configurations σ which is formally given by taking the probability of σ to be proportional to T(σ, σ') exp[ -H(σ)]. We give a condition which is sufficient to imply that the renormalized Hamiltonian H' is defined. Roughly speaking, the condition is that the collection of measures μ σ' is in the high-temperature phase uniformly in the block spin configuration σ'. The proof of this result uses methods of Olivieri and Picco. We use our theorem to prove that the first iteration of the renormalization group transformation is defined in the following two examples: decimation with spacing b = 2 on the square lattice with β c and the Kadanoff transformation with parameter p on the triangular lattice in a subset of the β, p plane that includes values of β greater than β c

  17. Renormalization-group-invariant 1/N corrections to nontrival φ4 theory

    International Nuclear Information System (INIS)

    Smekal, L.v.; Langfeld, K.; Reinhardt, H.; Langbein, R.F.

    1994-01-01

    In the framework of path integral linearization techniques, the effective potential and the master field equation for massless φ 4 theory, in the modified loop expansion around the mean field, are derived up to next to leading order. In the O(N)-symmetric theory, these equations are equivalent to a subsummation of O(N) and order 1 diagrams. A renormalization prescription is proposed which is manifestly renormalization group invariant. The numerical results for the potential in next to leading order agree qualitatively well with the leading order ones. In particular, the nontrivial phase structure remains unchanged. Quantitatively, the corrections ar small for N much-gt 8, but even for N as small as one their essential effect is to modify the scaling coefficient β 0 in the Callan-Symanzik β function, in accordance with conventional loop expansions. The numerical results are best parametrized by scaling improved mean field formulas. Dimensional transmutation renders the overall (physical) mass scale M 0 , generated by a dynamical breaking of scale invariance, the only adjustable parameter of the theory. Renormalization group invariance of the numerical results is explicitly verified

  18. Thermodynamic forces in coarse-grained simulations

    Science.gov (United States)

    Noid, William

    Atomically detailed molecular dynamics simulations have profoundly advanced our understanding of the structure and interactions in soft condensed phases. Nevertheless, despite dramatic advances in the methodology and resources for simulating atomically detailed models, low-resolution coarse-grained (CG) models play a central and rapidly growing role in science. CG models not only empower researchers to investigate phenomena beyond the scope of atomically detailed simulations, but also to precisely tailor models for specific phenomena. However, in contrast to atomically detailed simulations, which evolve on a potential energy surface, CG simulations should evolve on a free energy surface. Therefore, the forces in CG models should reflect the thermodynamic information that has been eliminated from the CG configuration space. As a consequence of these thermodynamic forces, CG models often demonstrate limited transferability and, moreover, rarely provide an accurate description of both structural and thermodynamic properties. In this talk, I will present a framework that clarifies the origin and impact of these thermodynamic forces. Additionally, I will present computational methods for quantifying these forces and incorporating their effects into CG MD simulations. As time allows, I will demonstrate applications of this framework for liquids, polymers, and interfaces. We gratefully acknowledge the support of the National Science Foundation via CHE 1565631.

  19. Renormalization group treatment for spin waves in the randomly disordered Heisenberg chain

    International Nuclear Information System (INIS)

    Chaves, C.M.; Koiller, B.

    1983-03-01

    Local densities of states in the randomly disordered binary quantum Heisenberg chain using a generalization of a recently developed approach based on renormalization group ideas are calculated. It envolves decimating alternate apins along the chain in such a way as to obtain recursion relations to describe the renormalized set of Green's function equations of motion. The densities of states are richly structured, indicating that the method takes into account compositional fluctuations of arbitrary range. (Author) [pt

  20. Superplasticity-like deformation of a coarse-grained Al5052 alloy

    International Nuclear Information System (INIS)

    Chow, K.K.; Chan, K.C.

    2000-01-01

    In the present paper, hot forming properties of a commercially available coarse-grained Al5052 alloy under uniaxial and biaxial stress states were examined. In hot tensile tests, the alloy exhibits a superplastic-like behaviour with a maximum tensile elongation of 194% at a temperature of 873 K and at an initial strain rate of 2.08 x 10 -1 s -1 . Dislocation slip and grain boundary sliding were considered to be the deformation mechanisms. The alloy was also bulged at a constant polar strain-rate of 2.0 x 10 -1 s -1 and at an optimum temperature of 873 K using elliptical dies with aspect ratios of 1:1, 4:3, 2:1, 8:3 and 4:1. The strain distributions revealed that the strain gradient obtained in the minor axis was much greater than that in major axis. Moreover, it was shown that the deformation behavior of the alloy was basically isotropic and the volume strain of the alloy sheet did not equal to zero which was considered to relate to its cavitation behaviour. (orig.)

  1. Archie's Saturation Exponent for Natural Gas Hydrate in Coarse-Grained Reservoirs

    Science.gov (United States)

    Cook, Ann E.; Waite, William F.

    2018-03-01

    Accurately quantifying the amount of naturally occurring gas hydrate in marine and permafrost environments is important for assessing its resource potential and understanding the role of gas hydrate in the global carbon cycle. Electrical resistivity well logs are often used to calculate gas hydrate saturations, Sh, using Archie's equation. Archie's equation, in turn, relies on an empirical saturation parameter, n. Though n = 1.9 has been measured for ice-bearing sands and is widely used within the hydrate community, it is highly questionable if this n value is appropriate for hydrate-bearing sands. In this work, we calibrate n for hydrate-bearing sands from the Canadian permafrost gas hydrate research well, Mallik 5L-38, by establishing an independent downhole Sh profile based on compressional-wave velocity log data. Using the independently determined Sh profile and colocated electrical resistivity and bulk density logs, Archie's saturation equation is solved for n, and uncertainty is tracked throughout the iterative process. In addition to the Mallik 5L-38 well, we also apply this method to two marine, coarse-grained reservoirs from the northern Gulf of Mexico Gas Hydrate Joint Industry Project: Walker Ridge 313-H and Green Canyon 955-H. All locations yield similar results, each suggesting n ≈ 2.5 ± 0.5. Thus, for the coarse-grained hydrate bearing (Sh > 0.4) of greatest interest as potential energy resources, we suggest that n = 2.5 ± 0.5 should be applied in Archie's equation for either marine or permafrost gas hydrate settings if independent estimates of n are not available.

  2. Renormalization group invariance in the presence of an instanton

    International Nuclear Information System (INIS)

    Ross, D.A.

    1987-01-01

    A pure Yang-Mills theory which admits an instanton is under discussion. n=1 supersymmetric (SU-2) Yang-Mills theory, both in the Wess-zumino gauge and in manifestly supersymmetric supergauge is considered. Two-loop vacuum graphs are calculated. The way a renormalization group invariance works under conditions of fermionic zero mode elimination is shown

  3. Real-space renormalization group approach to driven diffusive systems

    Energy Technology Data Exchange (ETDEWEB)

    Hanney, T [SUPA and School of Physics, University of Edinburgh, Mayfield Road, Edinburgh, EH9 3JZ (United Kingdom); Stinchcombe, R B [Theoretical Physics, 1 Keble Road, Oxford, OX1 3NP (United Kingdom)

    2006-11-24

    We introduce a real-space renormalization group procedure for driven diffusive systems which predicts both steady state and dynamic properties. We apply the method to the boundary driven asymmetric simple exclusion process and recover exact results for the steady state phase diagram, as well as the crossovers in the relaxation dynamics for each phase.

  4. Real-space renormalization group approach to driven diffusive systems

    International Nuclear Information System (INIS)

    Hanney, T; Stinchcombe, R B

    2006-01-01

    We introduce a real-space renormalization group procedure for driven diffusive systems which predicts both steady state and dynamic properties. We apply the method to the boundary driven asymmetric simple exclusion process and recover exact results for the steady state phase diagram, as well as the crossovers in the relaxation dynamics for each phase

  5. Evaluation of ultrasonic array imaging algorithms for inspection of a coarse grained material

    Science.gov (United States)

    Van Pamel, A.; Lowe, M. J. S.; Brett, C. R.

    2014-02-01

    Improving the ultrasound inspection capability for coarse grain metals remains of longstanding interest to industry and the NDE research community and is expected to become increasingly important for next generation power plants. A test sample of coarse grained Inconel 625 which is representative of future power plant components has been manufactured to test the detectability of different inspection techniques. Conventional ultrasonic A, B, and C-scans showed the sample to be extraordinarily difficult to inspect due to its scattering behaviour. However, in recent years, array probes and Full Matrix Capture (FMC) imaging algorithms, which extract the maximum amount of information possible, have unlocked exciting possibilities for improvements. This article proposes a robust methodology to evaluate the detection performance of imaging algorithms, applying this to three FMC imaging algorithms; Total Focusing Method (TFM), Phase Coherent Imaging (PCI), and Decomposition of the Time Reversal Operator with Multiple Scattering (DORT MSF). The methodology considers the statistics of detection, presenting the detection performance as Probability of Detection (POD) and probability of False Alarm (PFA). The data is captured in pulse-echo mode using 64 element array probes at centre frequencies of 1MHz and 5MHz. All three algorithms are shown to perform very similarly when comparing their flaw detection capabilities on this particular case.

  6. Dynamical renormalization group resummation of finite temperature infrared divergences

    International Nuclear Information System (INIS)

    Boyanovsky, D.; Vega, H.J. de; Boyanovsky, D.; Simionato, M.; Holman, R.; Simionato, M.

    1999-01-01

    We introduce the method of dynamical renormalization group to study relaxation and damping out of equilibrium directly in real time and apply it to the study of infrared divergences in scalar QED. This method allows a consistent resummation of infrared effects associated with the exchange of quasistatic transverse photons and leads to anomalous logarithmic relaxation of the form e -αampersandhthinsp;Tampersandhthinsp;tampersandhthinsp;ln[t/t 0 ] for hard momentum charged excitations. This is in contrast with the usual quasiparticle interpretation of charged collective excitations at finite temperature in the sense of exponential relaxation of a narrow width resonance for which the width is the imaginary part of the self-energy on shell. In the case of narrow resonances away from thresholds, this approach leads to the usual exponential relaxation. The hard thermal loop resummation program is incorporated consistently into the dynamical renormalization group yielding a picture of relaxation and damping phenomena in a plasma in real time that transcends the conceptual limitations of the quasiparticle picture and other types of resummation schemes. copyright 1999 The American Physical Society

  7. Combining an Elastic Network With a Coarse-Grained Molecular Force Field : Structure, Dynamics, and Intermolecular Recognition

    NARCIS (Netherlands)

    Periole, Xavier; Cavalli, Marco; Marrink, Siewert-Jan; Ceruso, Marco A.

    Structure-based and physics-based coarse-grained molecular force fields have become attractive approaches to gain mechanistic insight into the function of large biomolecular assemblies. Here, we study how both approaches can be combined into a single representation, that we term ELNEDIN. In this

  8. Two-and three-dimension Potts magnetism in the renormalization group approximation

    International Nuclear Information System (INIS)

    Silva, L.R. da.

    1985-01-01

    Through a real space Renormalization Group (RG) technique we discuss the criticality of various physical systems, calculate order parameters for geometrical problems and analyse convergence aspects of the RG theory. (author) [pt

  9. 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

    We hereby introduce a new hybrid thermodynamic-structural approach to the coarse-graining of polymers. The new model is developed within the framework of the MARTINI force-field (Marrink et al., J. Phys. Chem. B, 2007, 111, 7812), which uses mainly thermodynamic properties as targets...... of microseconds. Finally, we tested our model in dilute conditions. The collapse of the polymer chains in a bad solvent and the swelling in a good solvent could be reproduced....

  10. Renormalization group and relations between scattering amplitudes in a theory with different mass scales

    International Nuclear Information System (INIS)

    Gulov, A.V.; Skalozub, V.V.

    2000-01-01

    In the Yukawa model with two different mass scales the renormalization group equation is used to obtain relations between scattering amplitudes at low energies. Considering fermion-fermion scattering as an example, a basic one-loop renormalization group relation is derived which gives possibility to reduce the problem to the scattering of light particles on the external field substituting a heavy virtual state. Applications of the results to problem of searching new physics beyond the Standard Model are discussed [ru

  11. Renormalization group coupling flow of SU(3) gauge theory

    OpenAIRE

    QCDTARO Collaboration

    1998-01-01

    We present our new results on the renormalization group coupling flow obtained i n 3 dimensional coupling space $(\\beta_{11},\\beta_{12},\\beta_{twist})$. The value of $\\beta_{twist}$ turns out to be small and the coupling flow projected on $(\\beta_{11},\\beta_{12})$ plane is very similar with the previous result obtained in the 2 dimensional coupling space.

  12. Migdal-Kadanoff renormalization group for the Z(5) model

    International Nuclear Information System (INIS)

    Baltar, V.L.V.; Carneiro, G.M.; Pol, M.E.; Zagury, N.

    1984-01-01

    The Migdal-Kadanoff renormalization group methods is used to calculate the phase diagram of the AF Z(5) model. It is found that this scheme simulates a fixed line which it is interpreted as the locus of attraction of a critical phase. This result is in reasonable agreement with the predictions of Monte Carlo simulations. (Author) [pt

  13. A Coarse-Grained Reconfigurable Architecture with Compilation for High Performance

    Directory of Open Access Journals (Sweden)

    Lu Wan

    2012-01-01

    Full Text Available We propose a fast data relay (FDR mechanism to enhance existing CGRA (coarse-grained reconfigurable architecture. FDR can not only provide multicycle data transmission in concurrent with computations but also convert resource-demanding inter-processing-element global data accesses into local data accesses to avoid communication congestion. We also propose the supporting compiler techniques that can efficiently utilize the FDR feature to achieve higher performance for a variety of applications. Our results on FDR-based CGRA are compared with two other works in this field: ADRES and RCP. Experimental results for various multimedia applications show that FDR combined with the new compiler deliver up to 29% and 21% higher performance than ADRES and RCP, respectively.

  14. The random phase transducer in ultrasonic NDT of coarse grain stainless steel

    International Nuclear Information System (INIS)

    Bordier, J.M.; Fink, M.; Le Brun, A.; Cohen-Tenoudji, F.

    1993-11-01

    Ultrasonic NDT of cast stainless steel is known to be difficult due to a huge loss of focussing of the ultrasonic beam, and to a high level speckle noise generated by the coarse grain structure. In this paper, we describe the principle of the ultrasonic random phase transducer. Experimental results are compared with those obtained with a standard spatial compound technique. We show that the random phase transducer is a good tool to characterize the multiple scattering process generated by these materials. (authors). 7 figs., 11 refs

  15. Fractal dimension analysis for robust ultrasonic non-destructive evaluation (NDE) of coarse grained materials

    Science.gov (United States)

    Li, Minghui; Hayward, Gordon

    2018-04-01

    Over the recent decades, there has been a growing demand on reliable and robust non-destructive evaluation (NDE) of structures and components made from coarse grained materials such as alloys, stainless steels, carbon-reinforced composites and concrete; however, when inspected using ultrasound, the flaw echoes are usually contaminated by high-level, time-invariant, and correlated grain noise originating from the microstructure and grain boundaries, leading to pretty low signal-to-noise ratio (SNR) and the flaw information being obscured or completely hidden by the grain noise. In this paper, the fractal dimension analysis of the A-scan echoes is investigated as a measure of complexity of the time series to distinguish the echoes originating from the real defects and the grain noise, and then the normalized fractal dimension coefficients are applied to the amplitudes as the weighting factor to enhance the SNR and defect detection. Experiments on industrial samples of the mild steel and the stainless steel are conducted and the results confirm the great benefits of the method.

  16. Quantum group spin nets: Refinement limit and relation to spin foams

    Science.gov (United States)

    Dittrich, Bianca; Martin-Benito, Mercedes; Steinhaus, Sebastian

    2014-07-01

    So far spin foam models are hardly understood beyond a few of their basic building blocks. To make progress on this question, we define analogue spin foam models, so-called "spin nets," for quantum groups SU(2)k and examine their effective continuum dynamics via tensor network renormalization. In the refinement limit of this coarse-graining procedure, we find a vast nontrivial fixed-point structure beyond the degenerate and the BF phase. In comparison to previous work, we use fixed-point intertwiners, inspired by Reisenberger's construction principle [M. P. Reisenberger, J. Math. Phys. (N.Y.) 40, 2046 (1999)] and the recent work [B. Dittrich and W. Kaminski, arXiv:1311.1798], as the initial parametrization. In this new parametrization fine-tuning is not required in order to flow to these new fixed points. Encouragingly, each fixed point has an associated extended phase, which allows for the study of phase transitions in the future. Finally we also present an interpretation of spin nets in terms of melonic spin foams. The coarse-graining flow of spin nets can thus be interpreted as describing the effective coupling between two spin foam vertices or space time atoms.

  17. Microstructure-grain orientation relationship in coarse grain nickel cold-rolled to large strain

    International Nuclear Information System (INIS)

    Chen, H.S.; Godfrey, A.; Hansen, N.; Xie, J.X.; Liu, Q.

    2008-01-01

    The relationship between crystallographic orientation and the deformation microstructure formed during cold-rolling to high strains (up to ε vM = 4.5) has been investigated. The starting material was Ni (99.96% purity) with a coarse initial average grain size (approximately 500 μm). Microstructural characterization was carried out using a combination of electron channeling contrast imaging and electron back-scatter diffraction orientation mapping. An orientation dependence of the deformation microstructure was observed even at the highest strain examined. A large increase in the average boundary misorientation is found at strains above ε vM = 1.8 for regions with the {1 1 2} and {1 2 3} orientations. This increase accompanies the structural transition from a medium strain microstructure to a high strain lamellar microstructure. In contrast, the average misorientation in regions of {1 1 0} orientation increases only slowly even up to the highest strain examined

  18. Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

    Energy Technology Data Exchange (ETDEWEB)

    Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der, E-mail: vandervegt@csi.tu-darmstadt.de [Center of Smart Interfaces, Technische Universität Darmstadt, Alarich-Weiss-Straße 10, 64287 Darmstadt (Germany)

    2014-12-14

    Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived from fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics.

  19. Bottom-up derivation of conservative and dissipative interactions for coarse-grained molecular liquids with the conditional reversible work method

    International Nuclear Information System (INIS)

    Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der

    2014-01-01

    Molecular simulations of soft matter systems have been performed in recent years using a variety of systematically coarse-grained models. With these models, structural or thermodynamic properties can be quite accurately represented while the prediction of dynamic properties remains difficult, especially for multi-component systems. In this work, we use constraint molecular dynamics simulations for calculating dissipative pair forces which are used together with conditional reversible work (CRW) conservative forces in dissipative particle dynamics (DPD) simulations. The combined CRW-DPD approach aims to extend the representability of CRW models to dynamic properties and uses a bottom-up approach. Dissipative pair forces are derived from fluctuations of the direct atomistic forces between mapped groups. The conservative CRW potential is obtained from a similar series of constraint dynamics simulations and represents the reversible work performed to couple the direct atomistic interactions between the mapped atom groups. Neopentane, tetrachloromethane, cyclohexane, and n-hexane have been considered as model systems. These molecular liquids are simulated with atomistic molecular dynamics, coarse-grained molecular dynamics, and DPD. We find that the CRW-DPD models reproduce the liquid structure and diffusive dynamics of the liquid systems in reasonable agreement with the atomistic models when using single-site mapping schemes with beads containing five or six heavy atoms. For a two-site representation of n-hexane (3 carbons per bead), time scale separation can no longer be assumed and the DPD approach consequently fails to reproduce the atomistic dynamics

  20. Microstructural characteristics and toughness of the simulated coarse grained heat affected zone of high strength low carbon bainitic steel

    International Nuclear Information System (INIS)

    Lan Liangyun; Qiu Chunlin; Zhao Dewen; Gao Xiuhua; Du Linxiu

    2011-01-01

    Highlights: → Total toughness can be separated into crack initiation energy and crack propagation energy. → Small effective grain size of lath martensite can improve the crack propagation energy. → MA constituent is mainly responsible for the low toughness of coarse bainite specimens. → High angle packet boundary in coarser bainite has few contributions to improving crack propagation energy. - Abstract: The correlation of microstructural characteristics and toughness of the simulated coarse grained heat affected zone (CGHAZ) of low carbon bainitic steel was investigated in this study. The toughness of simulated specimens was examined by using an instrumented Charpy impact tester after the simulation welding test was conducted with different cooling times. Microstructure observation and crystallographic feature analysis were conducted by means of optical microscope and scanning electron microscope equipped with electron back scattered diffraction (EBSD) system, respectively. The main microstructure of simulated specimen changes from lath martensite to coarse bainite with the increase in cooling time. The deterioration of its toughness occurs when the cooling time ranges from 10 to 50 s compared with base metal toughness, and the toughness becomes even worse when the cooling time increases to 90 s or more. The MA (martensite-austenite) constituent is primary responsible for the low toughness of simulated CGHAZ with high values of cooling time because the large MA constituent reduces the crack initiation energy significantly. For crack propagation energy, the small effective grain size of lath martensite plays an important role in improving the crack propagation energy. By contrast, high misorientation packet boundary in coarse bainite seems to have few contributions to the improvement of the toughness because cleavage fracture micromechanism of coarse bainite is mainly controlled by crack initiation.

  1. Microstructural characteristics and toughness of the simulated coarse grained heat affected zone of high strength low carbon bainitic steel

    Energy Technology Data Exchange (ETDEWEB)

    Lan Liangyun, E-mail: lly.liangyun@gmail.com [State Key Laboratory of Rolling Technology and Automation, Northeastern University, Shenyang 110819 (China); Qiu Chunlin; Zhao Dewen; Gao Xiuhua; Du Linxiu [State Key Laboratory of Rolling Technology and Automation, Northeastern University, Shenyang 110819 (China)

    2011-11-25

    Highlights: {yields} Total toughness can be separated into crack initiation energy and crack propagation energy. {yields} Small effective grain size of lath martensite can improve the crack propagation energy. {yields} MA constituent is mainly responsible for the low toughness of coarse bainite specimens. {yields} High angle packet boundary in coarser bainite has few contributions to improving crack propagation energy. - Abstract: The correlation of microstructural characteristics and toughness of the simulated coarse grained heat affected zone (CGHAZ) of low carbon bainitic steel was investigated in this study. The toughness of simulated specimens was examined by using an instrumented Charpy impact tester after the simulation welding test was conducted with different cooling times. Microstructure observation and crystallographic feature analysis were conducted by means of optical microscope and scanning electron microscope equipped with electron back scattered diffraction (EBSD) system, respectively. The main microstructure of simulated specimen changes from lath martensite to coarse bainite with the increase in cooling time. The deterioration of its toughness occurs when the cooling time ranges from 10 to 50 s compared with base metal toughness, and the toughness becomes even worse when the cooling time increases to 90 s or more. The MA (martensite-austenite) constituent is primary responsible for the low toughness of simulated CGHAZ with high values of cooling time because the large MA constituent reduces the crack initiation energy significantly. For crack propagation energy, the small effective grain size of lath martensite plays an important role in improving the crack propagation energy. By contrast, high misorientation packet boundary in coarse bainite seems to have few contributions to the improvement of the toughness because cleavage fracture micromechanism of coarse bainite is mainly controlled by crack initiation.

  2. Interpretation of sedimentological processes of coarse-grained deposits applying a novel combined cluster and discriminant analysis

    Directory of Open Access Journals (Sweden)

    Farics Éva

    2017-10-01

    Full Text Available The main aim of this paper is to determine the depositional environments of an Upper-Eocene coarse-grained clastic succession in the Buda Hills, Hungary. First of all, we measured some commonly used parameters of samples (size, amount, roundness and sphericity in a much more objective overall and faster way than with traditional measurement approaches, using the newly developed Rock Analyst application. For the multivariate data obtained, we applied Combined Cluster and Discriminant Analysis (CCDA in order to determine homogeneous groups of the sampling locations based on the quantitative composition of the conglomerate as well as the shape parameters (roundness and sphericity. The result is the spatial pattern of these groups, which assists with the interpretation of the depositional processes. According to our concept, those sampling sites which belong to the same homogeneous groups were likely formed under similar geological circumstances and by similar geological processes.

  3. cgHeliParm : analysis of dsDNA helical parameters for coarse-grained MARTINI molecular dynamics simulations

    NARCIS (Netherlands)

    Faustino, Ignacio; Marrink, S. J.

    2017-01-01

    Summary: We introduce cgHeliParm, a python program that provides the conformational analysis of Martini-based coarse-grained double strand DNA molecules. The software calculates the helical parameters such as base, base pair and base pair step parameters. cgHeliParm can be used for the analysis of

  4. Coarse-grained simulation of a real-time process control network under peak load

    International Nuclear Information System (INIS)

    George, A.D.; Clapp, N.E. Jr.

    1992-01-01

    This paper presents a simulation study on the real-time process control network proposed for the new ANS reactor system at ORNL. A background discussion is provided on networks, modeling, and simulation, followed by an overview of the ANS process control network, its three peak-load models, and the results of a series of coarse-grained simulation studies carried out on these models using implementations of 802.3, 802.4, and 802.5 standard local area networks

  5. Renormalization group decimation technique for disordered binary harmonic chains

    International Nuclear Information System (INIS)

    Wiecko, C.; Roman, E.

    1983-10-01

    The density of states of disordered binary harmonic chains is calculated using the Renormalization Group Decimation technique on the displacements of the masses from their equilibrium positions. The results are compared with numerical simulation data and with those obtained with the current method of Goncalves da Silva and Koiller. The advantage of our procedure over other methods is discussed. (author)

  6. A density matrix renormalization group study of low-lying excitations ...

    Indian Academy of Sciences (India)

    Symmetrized density-matrix-renormalization-group calculations have been carried out, within Pariser-Parr-Pople Hamiltonian, to explore the nature of the ground and low-lying excited states of long polythiophene oligomers. We have exploited 2 symmetry and spin parity of the system to obtain excited states of ...

  7. Model Reduction and Coarse-Graining Approaches for Multiscale Phenomena

    CERN Document Server

    Gorban, Alexander N; Theodoropoulos, Constantinos; Kazantzis, Nikolaos K; Öttinger, Hans Christian

    2006-01-01

    Model reduction and coarse-graining are important in many areas of science and engineering. How does a system with many degrees of freedom become one with fewer? How can a reversible micro-description be adapted to the dissipative macroscopic model? These crucial questions, as well as many other related problems, are discussed in this book. Specific areas of study include dynamical systems, non-equilibrium statistical mechanics, kinetic theory, hydrodynamics and mechanics of continuous media, (bio)chemical kinetics, nonlinear dynamics, nonlinear control, nonlinear estimation, and particulate systems from various branches of engineering. The generic nature and the power of the pertinent conceptual, analytical and computational frameworks helps eliminate some of the traditional language barriers, which often unnecessarily impede scientific progress and the interaction of researchers between disciplines such as physics, chemistry, biology, applied mathematics and engineering. All contributions are authored by ex...

  8. Cratering efficiency on coarse-grain targets: Implications for the dynamical evolution of asteroid 25143 Itokawa

    Science.gov (United States)

    Tatsumi, Eri; Sugita, Seiji

    2018-01-01

    Remote sensing observations made by the spacecraft Hayabusa provided the first direct evidence of a rubble-pile asteroid: 25143 Itokawa. Itokawa was found to have a surface structure very different from other explored asteroids; covered with coarse pebbles and boulders ranging at least from cm to meter size. The cumulative size distribution of small circular depressions on Itokawa, most of which may be of impact origin, has a significantly shallower slope than that on the Moon; small craters are highly depleted on Itokawa compared to the Moon. This deficiency of small circular depressions and other features, such as clustered fragments and pits on boulders, suggest that the boulders on Itokawa might behave like armor, preventing crater formation: the ;armoring effect;. This might contribute to the low number density of small crater candidates. In this study, the cratering efficiency reduction due to coarse-grained targets was investigated based on impact experiments at velocities ranging from ∼ 70 m/s to ∼ 6 km/s using two vertical gas gun ranges. We propose a scaling law extended for cratering on coarse-grained targets (i.e., target grain size ≳ projectile size). We have found that the crater efficiency reduction is caused by energy dissipation at the collision site where momentum is transferred from the impactor to the first-contact target grain, and that the armoring effect can be classified into three regimes: (1) gravity scaled regime, (2) reduced size crater regime, or (3) no apparent crater regime, depending on the ratio of the impactor size to the target grain size and the ratio of the impactor kinetic energy to the disruption energy of a target grain. We found that the shallow slope of the circular depressions on Itokawa cannot be accounted for by this new scaling law, suggesting that obliteration processes, such as regolith convection and migration, play a greater role in the depletion of circular depressions on Itokawa. Based on the new extended

  9. Using phase information to enhance speckle noise reduction in the ultrasonic NDE of coarse grain materials

    Energy Technology Data Exchange (ETDEWEB)

    Lardner, Timothy; Gachagan, Anthony [Centre for Ultrasonic Engineering, University of Strathclyde, Glasgow, G1 1XW (United Kingdom); Li, Minghui [School of Engineering, University of Glasgow, Glasgow, G12 8QQ (United Kingdom)

    2014-02-18

    Materials with a coarse grain structure are becoming increasingly prevalent in industry due to their resilience to stress and corrosion. These materials are difficult to inspect with ultrasound because reflections from the grains lead to high noise levels which hinder the echoes of interest. Spatially Averaged Sub-Aperture Correlation Imaging (SASACI) is an advanced array beamforming technique that uses the cross-correlation between images from array sub-apertures to generate an image weighting matrix, in order to reduce noise levels. This paper presents a method inspired by SASACI to further improve imaging using phase information to refine focusing and reduce noise. A-scans from adjacent array elements are cross-correlated using both signal amplitude and phase to refine delay laws and minimize phase aberration. The phase-based and amplitude-based corrected images are used as inputs to a two-dimensional cross-correlation algorithm that will output a weighting matrix that can be applied to any conventional image. This approach was validated experimentally using a 5MHz array a coarse grained Inconel 625 step wedge, and compared to the Total Focusing Method (TFM). Initial results have seen SNR improvements of over 20dB compared to TFM, and a resolution that is much higher.

  10. Using phase information to enhance speckle noise reduction in the ultrasonic NDE of coarse grain materials

    Science.gov (United States)

    Lardner, Timothy; Li, Minghui; Gachagan, Anthony

    2014-02-01

    Materials with a coarse grain structure are becoming increasingly prevalent in industry due to their resilience to stress and corrosion. These materials are difficult to inspect with ultrasound because reflections from the grains lead to high noise levels which hinder the echoes of interest. Spatially Averaged Sub-Aperture Correlation Imaging (SASACI) is an advanced array beamforming technique that uses the cross-correlation between images from array sub-apertures to generate an image weighting matrix, in order to reduce noise levels. This paper presents a method inspired by SASACI to further improve imaging using phase information to refine focusing and reduce noise. A-scans from adjacent array elements are cross-correlated using both signal amplitude and phase to refine delay laws and minimize phase aberration. The phase-based and amplitude-based corrected images are used as inputs to a two-dimensional cross-correlation algorithm that will output a weighting matrix that can be applied to any conventional image. This approach was validated experimentally using a 5MHz array a coarse grained Inconel 625 step wedge, and compared to the Total Focusing Method (TFM). Initial results have seen SNR improvements of over 20dB compared to TFM, and a resolution that is much higher.

  11. Renormalization of the one-loop theory of fluctuations in polymer blends and diblock copolymer melts.

    Science.gov (United States)

    Grzywacz, Piotr; Qin, Jian; Morse, David C

    2007-12-01

    Attempts to use coarse-grained molecular theories to calculate corrections to the random-phase approximation (RPA) for correlations in polymer mixtures have been plagued by an unwanted sensitivity to the value of an arbitrary cutoff length, i.e., by an ultraviolet (UV) divergence. We analyze the UV divergence of the inverse structure factor S(-1)(k) predicted by a "one-loop" approximation similar to that used in several previous studies. We consider both miscible homopolymer blends and disordered diblock copolymer melts. We show, in both cases, that all UV divergent contributions can be absorbed into a renormalization of the values of the phenomenological parameters of a generalized self-consistent field theory (SCFT). This observation allows the construction of an UV convergent theory of corrections to SCFT phenomenology. The UV-divergent one-loop contribution to S(-1)(k) is shown to be the sum of (i) a k -independent contribution that arises from a renormalization of the effective chi parameter, (ii) a k-dependent contribution that arises from a renormalization of monomer statistical segment lengths, (iii) a contribution proportional to k(2) that arises from a square-gradient contribution to the one-loop fluctuation free energy, and (iv) a k-dependent contribution that is inversely proportional to the degree of polymerization, which arises from local perturbations in fluid structure near chain ends and near junctions between blocks in block copolymers.

  12. Renormalization group and finite size effects in scalar lattice field theories

    International Nuclear Information System (INIS)

    Bernreuther, W.; Goeckeler, M.

    1988-01-01

    Binder's phenomenological renormalization group is studied in the context of the O(N)-symmetric euclidean lattice φ 4 theory in dimensions d ≤ 4. By means of the field theoretical formulation of the renormalization group we analyse suitable ratios of Green functions on finite lattices in the limit where the dimensionless lattice length L >> 1 and where the dimensionless bare mass approaches the critical point of the corresponding infinite volume model. If the infrared-stable fixed point which controls this limit is a simple zero of the β-function we are led to formulae which allow the extraction of the critical exponents ν and η. For the gaussian fixed point in four dimensions, discussed as a known example for a multiple zero of the β-function, we derive for these ratios the leading logarithmic corrections to mean field scaling. (orig.)

  13. Ultracold atoms and the Functional Renormalization Group

    International Nuclear Information System (INIS)

    Boettcher, Igor; Pawlowski, Jan M.; Diehl, Sebastian

    2012-01-01

    We give a self-contained introduction to the physics of ultracold atoms using functional integral techniques. Based on a consideration of the relevant length scales, we derive the universal effective low energy Hamiltonian describing ultracold alkali atoms. We then introduce the concept of the effective action, which generalizes the classical action principle to full quantum status and provides an intuitive and versatile tool for practical calculations. This framework is applied to weakly interacting degenerate bosons and fermions in the spatial continuum. In particular, we discuss the related BEC and BCS quantum condensation mechanisms. We then turn to the BCS-BEC crossover, which interpolates between both phenomena, and which is realized experimentally in the vicinity of a Feshbach resonance. For its description, we introduce the Functional Renormalization Group approach. After a general discussion of the method in the cold atoms context, we present a detailed and pedagogical application to the crossover problem. This not only provides the physical mechanism underlying this phenomenon. More generally, it also reveals how the renormalization group can be used as a tool to capture physics at all scales, from few-body scattering on microscopic scales, through the finite temperature phase diagram governed by many-body length scales, up to critical phenomena dictating long distance physics at the phase transition. The presentation aims to equip students at the beginning PhD level with knowledge on key physical phenomena and flexible tools for their description, and should enable to embark upon practical calculations in this field.

  14. A coarse grained description of time evolution: Irreversible state reduction and time-energy relation

    International Nuclear Information System (INIS)

    Bonifacio, R.; Milan Univ.

    1983-05-01

    We show that a proper coarse-grained description of time evolution leads to a finite difference equation with step tau for the density operator. This implies state reduction to the diagonal form in the energy representation and a quasi ergodic behaviour of quantum mechanical ensemble averages. An intrinsic time-energy relation tauΔE>=(h/2π)/2 is proposed, and its equivalence to a time quantization is discussed. (author)

  15. Introduction to the renormalization group study in relativistic quantum field theory

    International Nuclear Information System (INIS)

    Mignaco, J.A.; Roditi, I.

    1985-01-01

    An introduction to the renormalization group approach in relativistic quantum field theories is presented, beginning with a little historical about the subject. Further, this problem is discussed from the point of view of the perturbation theory. (L.C.) [pt

  16. Molecular dynamics simulations of outer-membrane protease T from E. coli based on a hybrid coarse-grained/atomistic potential

    International Nuclear Information System (INIS)

    Neri, Marilisa; Anselmi, Claudio; Carnevale, Vincenzo; Vargiu, Attilio V; Carloni, Paolo

    2006-01-01

    Outer-membrane proteases T (OmpT) are membrane enzymes used for defense by Gram-negative bacteria. Here we use hybrid molecular mechanics/coarse-grained simulations to investigate the role of large-scale motions of OmpT from Escherichia coli for its function. In this approach, the enzyme active site is treated at the all-atom level, whilst the rest of the protein is described at the coarse-grained level. Our calculations agree well with previously reported all-atom molecular dynamics simulations, suggesting that this approach is well suitable to investigate membrane proteins. In addition, our findings suggest that OmpT large-scale conformational fluctuations might play a role for its biological function, as found for another protease class, the aspartyl proteases

  17. Renormalization and effective lagrangians

    International Nuclear Information System (INIS)

    Polchinski, J.

    1984-01-01

    There is a strong intuitive understanding of renormalization, due to Wilson, in terms of the scaling of effective lagrangians. We show that this can be made the basis for a proof of perturbative renormalization. We first study renormalizability in the language of renormalization group flows for a toy renormalization group equation. We then derive an exact renormalization group equation for a four-dimensional lambda PHI 4 theory with a momentum cutoff. We organize the cutoff dependence of the effective lagrangian into relevant and irrelevant parts, and derive a linear equation for the irrelevant part. A lengthy but straightforward argument establishes that the piece identified as irrelevant actually is so in perturbation theory. This implies renormalizability. The method extends immediately to any system in which a momentum-space cutoff can be used, but the principle is more general and should apply for any physical cutoff. Neither Weinberg's theorem nor arguments based on the topology of graphs are needed. (orig.)

  18. Indefinite metric fields and the renormalization group

    International Nuclear Information System (INIS)

    Sherry, T.N.

    1976-11-01

    The renormalization group equations are derived for the Green functions of an indefinite metric field theory. In these equations one retains the mass dependence of the coefficient functions, since in the indefinite metric theories the masses cannot be neglected. The behavior of the effective coupling constant in the asymptotic and infrared limits is analyzed. The analysis is illustrated by means of a simple model incorporating indefinite metric fields. The model scales at first order, and at this order also the effective coupling constant has both ultra-violet and infra-red fixed points, the former being the bare coupling constant

  19. Evaluation of spectral zeta-functions with the renormalization group

    International Nuclear Information System (INIS)

    Boettcher, Stefan; Li, Shanshan

    2017-01-01

    We evaluate spectral zeta-functions of certain network Laplacians that can be treated exactly with the renormalization group. As specific examples we consider a class of Hanoi networks and those hierarchical networks obtained by the Migdal–Kadanoff bond moving scheme from regular lattices. As possible applications of these results we mention quantum search algorithms as well as synchronization, which we discuss in more detail. (paper)

  20. Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Wenjun, E-mail: wjzheng@buffalo.edu; Glenn, Paul [Department of Physics, University at Buffalo, Buffalo, New York 14260 (United States)

    2015-01-21

    The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

  1. Renormalization group, principle of invariance and functional automodelity

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1981-01-01

    There exists a remarkable identity of functional equations describing the property of functional automodelity in diverse branches of physics: renormalization group equations in quantum field theory, functional equations of the invariance principle of the one-dimensional transport theory and some others. The origin of this identity is investigated. It is shown that the structure of these equations reflects the simple and general property of transitivity with respect to the way of fixatio of initial on effective degrees of freedom [ru

  2. A nucleobase-centered coarse-grained representation for structure prediction of RNA motifs.

    Science.gov (United States)

    Poblete, Simón; Bottaro, Sandro; Bussi, Giovanni

    2018-02-28

    We introduce the SPlit-and-conQueR (SPQR) model, a coarse-grained (CG) representation of RNA designed for structure prediction and refinement. In our approach, the representation of a nucleotide consists of a point particle for the phosphate group and an anisotropic particle for the nucleoside. The interactions are, in principle, knowledge-based potentials inspired by the $\\mathcal {E}$SCORE function, a base-centered scoring function. However, a special treatment is given to base-pairing interactions and certain geometrical conformations which are lost in a raw knowledge-based model. This results in a representation able to describe planar canonical and non-canonical base pairs and base-phosphate interactions and to distinguish sugar puckers and glycosidic torsion conformations. The model is applied to the folding of several structures, including duplexes with internal loops of non-canonical base pairs, tetraloops, junctions and a pseudoknot. For the majority of these systems, experimental structures are correctly predicted at the level of individual contacts. We also propose a method for efficiently reintroducing atomistic detail from the CG representation.

  3. Thermal dileptons from coarse-grained transport as fireball probes at SIS energies

    International Nuclear Information System (INIS)

    Galatyuk, Tetyana; Seck, Florian; Hohler, Paul M.; Rapp, Ralf; Stroth, Joachim

    2016-01-01

    Utilizing a coarse-graining method to convert hadronic transport simulations of Au+Au collisions at SIS energies into local temperature, baryon and pion densities, we compute the pertinent radiation of thermal dileptons based on an in-medium ρ spectral function that describes available spectra at ultrarelativistic collision energies. In particular, we analyze how far the resulting yields and slopes of the invariant-mass spectra can probe the lifetime and temperatures of the fireball. We find that dilepton radiation sets in after the initial overlap phase of the colliding nuclei of about 7 fm/c, and lasts for about 13 fm/c. This duration closely coincides with the development of the transverse collectivity of the baryons, thus establishing a direct correlation between hadronic collective effects and thermal EM radiation, and supporting a near local equilibration of the system. This fireball ''lifetime'' is substantially smaller than the typical 20-30 fm/c that naive considerations of the density evolution alone would suggest. We furthermore find that the total dilepton yield radiated into the invariant-mass window of M = 0.3-0.7 GeV/c 2 normalized to the number of charged pions, follows a relation to the lifetime found earlier in the (ultra-)relativistic regime of heavy-ion collisions, and thus corroborates the versatility of this tool. The spectral slopes of the invariant-mass spectra above the φ -meson mass provide a thermometer of the hottest phases of the collision, and agree well with the maximal temperatures extracted from the coarse-grained hadron spectra. (orig.)

  4. Thermodynamic and structural signatures of water-driven methane-methane attraction in coarse-grained mW water.

    Science.gov (United States)

    Song, Bin; Molinero, Valeria

    2013-08-07

    Hydrophobic interactions are responsible for water-driven processes such as protein folding and self-assembly of biomolecules. Microscopic theories and molecular simulations have been used to study association of a pair of methanes in water, the paradigmatic example of hydrophobic attraction, and determined that entropy is the driving force for the association of the methane pair, while the enthalpy disfavors it. An open question is to which extent coarse-grained water models can still produce correct thermodynamic and structural signatures of hydrophobic interaction. In this work, we investigate the hydrophobic interaction between a methane pair in water at temperatures from 260 to 340 K through molecular dynamics simulations with the coarse-grained monatomic water model mW. We find that the coarse-grained model correctly represents the free energy of association of the methane pair, the temperature dependence of free energy, and the positive change in entropy and enthalpy upon association. We investigate the relationship between thermodynamic signatures and structural order of water through the analysis of the spatial distribution of the density, energy, and tetrahedral order parameter Qt of water. The simulations reveal an enhancement of tetrahedral order in the region between the first and second hydration shells of the methane molecules. The increase in tetrahedral order, however, is far from what would be expected for a clathrate-like or ice-like shell around the solutes. This work shows that the mW water model reproduces the key signatures of hydrophobic interaction without long ranged electrostatics or the need to be re-parameterized for different thermodynamic states. These characteristics, and its hundred-fold increase in efficiency with respect to atomistic models, make mW a promising water model for studying water-driven hydrophobic processes in more complex systems.

  5. Effective field renormalization group approach for Ising lattice spin systems

    Science.gov (United States)

    Fittipaldi, Ivon P.

    1994-03-01

    A new applicable real-space renormalization group framework (EFRG) for computing the critical properties of Ising lattice spin systems is presented. The method, which follows up the same strategy of the mean-field renormalization group scheme (MFRG), is based on rigorous Ising spin identities and utilizes a convenient differential operator expansion technique. Within this scheme, in contrast with the usual mean-field type of equation of state, all the relevant self-spin correlations are taken exactly into account. The results for the critical coupling and the critical exponent v, for the correlation length, are very satisfactory and it is shown that this technique leads to rather accurate results which represent a remarkable improvement on those obtained from the standard MFRG method. In particular, it is shown that the present EFRG approach correctly distinguishes the geometry of the lattice structure even when employing its simplest size-cluster version. Owing to its simplicity we also comment on the wide applicability of the present method to problems in crystalline and disordered Ising spin systems.

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

    Science.gov (United States)

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

    2014-10-16

    configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations.

  7. Markov state modeling and dynamical coarse-graining via discrete relaxation path sampling.

    Science.gov (United States)

    Fačkovec, B; Vanden-Eijnden, E; Wales, D J

    2015-07-28

    A method is derived to coarse-grain the dynamics of complex molecular systems to a Markov jump process (MJP) describing how the system jumps between cells that fully partition its state space. The main inputs are relaxation times for each pair of cells, which are shown to be robust with respect to positioning of the cell boundaries. These relaxation times can be calculated via molecular dynamics simulations performed in each cell separately and are used in an efficient estimator for the rate matrix of the MJP. The method is illustrated through applications to Sinai billiards and a cluster of Lennard-Jones discs.

  8. Hydrogen accumulation in nanostructured as compared to the coarse-grained tungsten

    International Nuclear Information System (INIS)

    Gonzalez-Arrabal, R.; Panizo-Laiz, M.; Gordillo, N.; Tejado, E.; Munnik, F.; Rivera, A.; Perlado, J.M.

    2014-01-01

    Highlights: • Study of the hydrogen behaviour in nanostructured as compare to coarse grained tungsten samples. • Comparison between single (H), sequentially (C plus H) and simultaneously (C and H) implanted samples. • Study of the stability of the nanostructures after implantation at different temperatures. • Implantation energies for H and C above the displacement damage threshold. • Study of the hydrogen behaviour as a function of the implantation temperature. - Abstract: We report on the influence of sample microstructure and of irradiation conditions on the H behaviour in Tungsten (W). For this purpose, commercial coarse grained (CGW) and nanostructured W (NW) samples were implanted with (i) H at room temperature (RT), (ii) sequentially with C and H at RT, and (iii) simultaneously (co-implanted) with C and H at RT. To study the possible effect of implantation temperature on H behaviour, a CGW sample and a NW sample were sequentially implanted with C at RT and with H at 673 K. The H and C implantation fluence was 5 × 10 20 m −2 and the implantation energies were 160 keV for H and 650 keV for C which are above the displacement damage threshold. Scanning electron microscopy images show that nanostructured samples consist of columns with an average diameter of about 100 nm. These nanocolumns are stable under the studied implantations conditions. Moreover, surface modification is absent in all studied samples. X-ray diffraction data illustrate that all samples are mono-phase (α-W phase) and that none of the implantations led to the appearance of secondary phases. Resonant nuclear reaction analysis data show that the H retention in NW samples is larger than in CGW and that synergistic effect has a significant influence on the H retention in CGW samples but not in NW samples

  9. Experimental test of renormalization group theory on the uniaxial, dipolar coupled ferromagnet LiTbf4

    DEFF Research Database (Denmark)

    Als-Nielsen, Jens Aage

    1976-01-01

    The transverse correlation range ξ and the susceptibility in the critical region has been measured by neutron scattering. A special technique required to resolve the superdiverging longitudinal correlation range has been utilized. The results for ξ together with existing specific-heat data are in...... are in remarkable agreement with the renormalization group theory of systems with marginal dimensionality. The ratio between the susceptibility amplitudes above and below Tc was found to be 2 in accordance with renormalization-group and meanfield theory....

  10. Coarse-graining and hybrid methods for efficient simulation of stochastic multi-scale models of tumour growth

    International Nuclear Information System (INIS)

    Cruz, Roberto de la; Guerrero, Pilar; Calvo, Juan; Alarcón, Tomás

    2017-01-01

    The development of hybrid methodologies is of current interest in both multi-scale modelling and stochastic reaction–diffusion systems regarding their applications to biology. We formulate a hybrid method for stochastic multi-scale models of cells populations that extends the remit of existing hybrid methods for reaction–diffusion systems. Such method is developed for a stochastic multi-scale model of tumour growth, i.e. population-dynamical models which account for the effects of intrinsic noise affecting both the number of cells and the intracellular dynamics. In order to formulate this method, we develop a coarse-grained approximation for both the full stochastic model and its mean-field limit. Such approximation involves averaging out the age-structure (which accounts for the multi-scale nature of the model) by assuming that the age distribution of the population settles onto equilibrium very fast. We then couple the coarse-grained mean-field model to the full stochastic multi-scale model. By doing so, within the mean-field region, we are neglecting noise in both cell numbers (population) and their birth rates (structure). This implies that, in addition to the issues that arise in stochastic-reaction diffusion systems, we need to account for the age-structure of the population when attempting to couple both descriptions. We exploit our coarse-graining model so that, within the mean-field region, the age-distribution is in equilibrium and we know its explicit form. This allows us to couple both domains consistently, as upon transference of cells from the mean-field to the stochastic region, we sample the equilibrium age distribution. Furthermore, our method allows us to investigate the effects of intracellular noise, i.e. fluctuations of the birth rate, on collective properties such as travelling wave velocity. We show that the combination of population and birth-rate noise gives rise to large fluctuations of the birth rate in the region at the leading edge

  11. Asymptotic behavior of composite-particle form factors and the renormalization group

    International Nuclear Information System (INIS)

    Duncan, A.; Mueller, A.H.

    1980-01-01

    Composite-particle form factors are studied in the limit of large momentum transfer Q. It is shown that in models with spinor constituents and either scalar or gauge vector gluons, the meson electromagnetic form factor factorizes at large Q 2 and is given by independent light-cone expansions on the initial and final meson legs. The coefficient functions are shown to satisfy a Callan-Symanzik equation. When specialized to quantum chromodynamics, this equation leads to the asymptotic formula of Brodsky and Lepage for the pion electromagnetic form factor. The nucleon form factors G/sub M/(Q 2 ), G/sub E/(Q 2 ) are also considered. It is shown that momentum flows which contribute to subdominant logarithms in G/sub M/(Q 2 ) vitiate a conventional renormalization-group interpretation for this form factor. For large Q 2 , the electric form factor G/sub E/(Q 2 ) fails to factorize, so that a renormalization-group treatment seems even more unlikely in this case

  12. The Renormalization Group in Nuclear Physics

    International Nuclear Information System (INIS)

    Furnstahl, R.J.

    2012-01-01

    Modern techniques of the renormalization group (RG) combined with effective field theory (EFT) methods are revolutionizing nuclear many-body physics. In these lectures we will explore the motivation for RG in low-energy nuclear systems and its implementation in systems ranging from the deuteron to neutron stars, both formally and in practice. Flow equation approaches applied to Hamiltonians both in free space and in the medium will be emphasized. This is a conceptually simple technique to transform interactions to more perturbative and universal forms. An unavoidable complication for nuclear systems from both the EFT and flow equation perspective is the need to treat many-body forces and operators, so we will consider these aspects in some detail. We'll finish with a survey of current developments and open problems in nuclear RG.

  13. Renormalization-group flows and charge transmutation in string theory

    International Nuclear Information System (INIS)

    Orlando, D.; Petropoulos, P.M.; Sfetsos, K.

    2006-01-01

    We analyze the behaviour of heterotic squashed-Wess-Zumino-Witten backgrounds under renormalization-group flow. The flows we consider are driven by perturbation creating extra gauge fluxes. We show how the conformal point acts as an attractor from both the target-space and world-sheet points of view. We also address the question of instabilities created by the presence of closed time-like curves in string backgrounds. (Abstract Copyright [2006], Wiley Periodicals, Inc.)

  14. The Bogolyubov renormalization group in theoretical and mathematical physics

    International Nuclear Information System (INIS)

    Shirkov, D.V.

    1999-01-01

    This text follows the line of a talk on Ringberg symposium dedicated to Wolfhart Zimmermann 70th birthday. The historical overview (Part I) partially overlaps with corresponding text of my previous commemorative paper - see Ref. [6] in the list. At the same time the second part includes some fresh results in QFT (Sect. 2.1.) and summarizes (Sect. 2.4) an impressive recent progress of the 'QFT renormalization group' application in mathematical physics

  15. A note on coarse-grained gravity-flow deposits within proterozoic lacustrine sedimentary rocks, Transvaal sequence, South Africa

    Science.gov (United States)

    Eriksson, P. G.

    A widely developed, thin, coarse-matrix conglomerate occurs within early Proterozoic lacustrine mudrocks in the Transvaal Sequence, South Africa. The poorly sorted tabular chert clasts, alternation of a planar clast fabric with disorientated zones, plus normal and inverse grading in the former rock type suggest deposition by density-modified grain-flow and high density turbidity currents. The lower fan-delta slope palæenvironment inferred for the conglomerate is consistent with the lacustrine interpretation for the enclosing mudrock facies. This intracratonic setting contrasts with the marine environment generally associated with density-modified grain-flow deposits.

  16. Web-based computational chemistry education with CHARMMing II: Coarse-grained protein folding.

    Directory of Open Access Journals (Sweden)

    Frank C Pickard

    2014-07-01

    Full Text Available A lesson utilizing a coarse-grained (CG Gō-like model has been implemented into the CHARMM INterface and Graphics (CHARMMing web portal (www.charmming.org to the Chemistry at HARvard Macromolecular Mechanics (CHARMM molecular simulation package. While widely used to model various biophysical processes, such as protein folding and aggregation, CG models can also serve as an educational tool because they can provide qualitative descriptions of complex biophysical phenomena for a relatively cheap computational cost. As a proof of concept, this lesson demonstrates the construction of a CG model of a small globular protein, its simulation via Langevin dynamics, and the analysis of the resulting data. This lesson makes connections between modern molecular simulation techniques and topics commonly presented in an advanced undergraduate lecture on physical chemistry. It culminates in a straightforward analysis of a short dynamics trajectory of a small fast folding globular protein; we briefly describe the thermodynamic properties that can be calculated from this analysis. The assumptions inherent in the model and the data analysis are laid out in a clear, concise manner, and the techniques used are consistent with those employed by specialists in the field of CG modeling. One of the major tasks in building the Gō-like model is determining the relative strength of the nonbonded interactions between coarse-grained sites. New functionality has been added to CHARMMing to facilitate this process. The implementation of these features into CHARMMing helps automate many of the tedious aspects of constructing a CG Gō model. The CG model builder and its accompanying lesson should be a valuable tool to chemistry students, teachers, and modelers in the field.

  17. A renormalization group scaling analysis for compressible two-phase flow

    International Nuclear Information System (INIS)

    Chen, Y.; Deng, Y.; Glimm, J.; Li, G.; Zhang, Q.; Sharp, D.H.

    1993-01-01

    Computational solutions to the Rayleigh--Taylor fluid mixing problem, as modeled by the two-fluid two-dimensional Euler equations, are presented. Data from these solutions are analyzed from the point of view of Reynolds averaged equations, using scaling laws derived from a renormalization group analysis. The computations, carried out with the front tracking method on an Intel iPSC/860, are highly resolved and statistical convergence of ensemble averages is achieved. The computations are consistent with the experimentally observed growth rates for nearly incompressible flows. The dynamics of the interior portion of the mixing zone is simplified by the use of scaling variables. The size of the mixing zone suggests fixed-point behavior. The profile of statistical quantities within the mixing zone exhibit self-similarity under fixed-point scaling to a limited degree. The effect of compressibility is also examined. It is found that, for even moderate compressibility, the growth rates fail to satisfy universal scaling, and moreover, increase significantly with increasing compressibility. The growth rates predicted from a renormalization group fixed-point model are in a reasonable agreement with the results of the exact numerical simulations, even for flows outside of the incompressible limit

  18. On renormalization group flow in matrix model

    International Nuclear Information System (INIS)

    Gao, H.B.

    1992-10-01

    The renormalization group flow recently found by Brezin and Zinn-Justin by integrating out redundant entries of the (N+1)x(N+1) Hermitian random matrix is studied. By introducing explicitly the RG flow parameter, and adding suitable counter terms to the matrix potential of the one matrix model, we deduce some interesting properties of the RG trajectories. In particular, the string equation for the general massive model interpolating between the UV and IR fixed points turns out to be a consequence of RG flow. An ambiguity in the UV region of the RG trajectory is remarked to be related to the large order behaviour of the one matrix model. (author). 7 refs

  19. Renormalization group approach to soft gluon resummation

    International Nuclear Information System (INIS)

    Forte, Stefano; Ridolfi, Giovanni

    2003-01-01

    We present a simple proof of the all-order exponentiation of soft logarithmic corrections to hard processes in perturbative QCD. Our argument is based on proving that all large logs in the soft limit can be expressed in terms of a single dimensionful variable, and then using the renormalization group to resum them. Beyond the next-to-leading log level, our result is somewhat less predictive than previous all-order resummation formulae, but it does not rely on non-standard factorization, and it is thus possibly more general. We use our result to settle issues of convergence of the resummed series, we discuss scheme dependence at the resummed level, and we provide explicit resummed expressions in various factorization schemes

  20. UNRES server for physics-based coarse-grained simulations and prediction of protein structure, dynamics and thermodynamics.

    Science.gov (United States)

    Czaplewski, Cezary; Karczynska, Agnieszka; Sieradzan, Adam K; Liwo, Adam

    2018-04-30

    A server implementation of the UNRES package (http://www.unres.pl) for coarse-grained simulations of protein structures with the physics-based UNRES model, coined a name UNRES server, is presented. In contrast to most of the protein coarse-grained models, owing to its physics-based origin, the UNRES force field can be used in simulations, including those aimed at protein-structure prediction, without ancillary information from structural databases; however, the implementation includes the possibility of using restraints. Local energy minimization, canonical molecular dynamics simulations, replica exchange and multiplexed replica exchange molecular dynamics simulations can be run with the current UNRES server; the latter are suitable for protein-structure prediction. The user-supplied input includes protein sequence and, optionally, restraints from secondary-structure prediction or small x-ray scattering data, and simulation type and parameters which are selected or typed in. Oligomeric proteins, as well as those containing D-amino-acid residues and disulfide links can be treated. The output is displayed graphically (minimized structures, trajectories, final models, analysis of trajectory/ensembles); however, all output files can be downloaded by the user. The UNRES server can be freely accessed at http://unres-server.chem.ug.edu.pl.

  1. Constructive renormalization theory

    International Nuclear Information System (INIS)

    Rivasseau, Vincent

    2000-01-01

    These notes are the second part of a common course on Renormalization Theory given with Professor P. da Veiga. I emphasize here the rigorous non-perturbative or constructive aspects of the theory. The usual formalism for the renormalization group in field theory or statistical mechanics is reviewed, together with its limits. The constructive formalism is introduced step by step. Taylor forest formulas allow to perform easily the cluster and Mayer expansions which are needed for a single step of the renormalization group in the case of Bosonic theories. The iteration of this single step leads to further difficulties whose solution is briefly sketched. The second part of the course is devoted to Fermionic models. These models are easier to treat on the constructive level so they are very well suited to beginners in constructive theory. It is shown how the Taylor forest formulas allow to reorganize perturbation theory nicely in order to construct the Gross-Neveu 2 model without any need for cluster or Mayer expansions. Finally applications of this technique to condensed matter and renormalization group around Fermi surface are briefly reviewed. (author)

  2. Improving the treatment of coarse-grain electrostatics: CVCEL

    Energy Technology Data Exchange (ETDEWEB)

    Ceres, N.; Lavery, R., E-mail: richard.lavery@ibcp.fr [Bioinformatics: Structures and Interactions, Institut de Biologie et Chimie des Protéines, BMSSI UMR CNRS 5086/Université Lyon I, 7 Passage du Vercors, Lyon 69367 (France)

    2015-12-28

    We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

  3. Improving the treatment of coarse-grain electrostatics: CVCEL

    International Nuclear Information System (INIS)

    Ceres, N.; Lavery, R.

    2015-01-01

    We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding

  4. Improving the treatment of coarse-grain electrostatics: CVCEL.

    Science.gov (United States)

    Ceres, N; Lavery, R

    2015-12-28

    We propose an analytic approach for calculating the electrostatic energy of proteins or protein complexes in aqueous solution. This method, termed CVCEL (Circular Variance Continuum ELectrostatics), is fitted to Poisson calculations and is able to reproduce the corresponding energies for different choices of solute dielectric constant. CVCEL thus treats both solute charge interactions and charge self-energies, and it can also deal with salt solutions. Electrostatic damping notably depends on the degree of solvent exposure of the charges, quantified here in terms of circular variance, a measure that reflects the vectorial distribution of the neighbors around a given center. CVCEL energies can be calculated rapidly and have simple analytical derivatives. This approach avoids the need for calculating effective atomic volumes or Born radii. After describing how the method was developed, we present test results for coarse-grain proteins of different shapes and sizes, using different internal dielectric constants and different salt concentrations and also compare the results with those from simple distance-dependent models. We also show that the CVCEL approach can be used successfully to calculate the changes in electrostatic energy associated with changes in protein conformation or with protein-protein binding.

  5. Interpretation of sedimentological processes of coarse-grained deposits applying a novel combined cluster and discriminant analysis

    Science.gov (United States)

    Farics, Éva; Farics, Dávid; Kovács, József; Haas, János

    2017-10-01

    The main aim of this paper is to determine the depositional environments of an Upper-Eocene coarse-grained clastic succession in the Buda Hills, Hungary. First of all, we measured some commonly used parameters of samples (size, amount, roundness and sphericity) in a much more objective overall and faster way than with traditional measurement approaches, using the newly developed Rock Analyst application. For the multivariate data obtained, we applied Combined Cluster and Discriminant Analysis (CCDA) in order to determine homogeneous groups of the sampling locations based on the quantitative composition of the conglomerate as well as the shape parameters (roundness and sphericity). The result is the spatial pattern of these groups, which assists with the interpretation of the depositional processes. According to our concept, those sampling sites which belong to the same homogeneous groups were likely formed under similar geological circumstances and by similar geological processes. In the Buda Hills, we were able to distinguish various sedimentological environments within the area based on the results: fan, intermittent stream or marine.

  6. Cyclic steps and superimposed antidune deposits: important elements of coarse-grained deepwater channel-levée complexes

    Science.gov (United States)

    Lang, Joerg; Brandes, Christian; Winsemann, Jutta

    2017-04-01

    The facies distribution and architecture of submarine fans can be strongly impacted by erosion and deposition by supercritical density flows. We present field examples from the Sandino Forearc Basin (southern Central America), where cyclic-step and antidune deposits represent important sedimentary facies of coarse-grained channel-levée complexes. These bedforms occur in all sub-environments of the depositional systems and relate to the different stages of avulsion, bypass, levée construction and channel backfilling. Large-scale scours (18 to 29 m deep, 18 to 25 m wide, 60 to >120 m long) with an amalgamated infill, comprising massive, normally coarse-tail graded or spaced subhorizontally stratified conglomerates and pebbly sandstones, are interpreted as deposits of the hydraulic-jump zone of cyclic steps. These cyclic steps probably formed during avulsion, when high-density flows were routed into the evolving channel. The large-scale scour fills can be distinguished from small-scale channel fills based on the preservation of a steep upper margin and a coarse-grained infill comprising mainly amalgamated hydraulic-jump deposits. Channel fills include repetitive successions deposited by cyclic steps with superimposed antidunes. The hydraulic-jump zone of cyclic-step deposits comprises regularly spaced scours (0.2 to 2.6 m deep, 0.8 to 23 m wide), which are infilled by intraclast-rich conglomerates or pebbly sandstones and display normal coarse-tail grading or backsets. Laterally and vertically these deposits are associated with subhorizontally stratified, low-angle cross-stratified or sinusoidal stratified pebbly sandstones and sandstones (wavelength 0.5 to 18 m), interpreted as representing antidune deposits formed on the stoss-side of the cyclic steps during flow re-acceleration. The field examples indicate that so-called crudely or spaced stratified deposits may commonly represent antidune deposits with varying stratification styles controlled by the aggradation

  7. Quantum gravity and the functional renormalization group the road towards asymptotic safety

    CERN Document Server

    Reuter, Martin

    2018-01-01

    During the past two decades the gravitational asymptotic safety scenario has undergone a major transition from an exotic possibility to a serious contender for a realistic theory of quantum gravity. It aims at a mathematically consistent quantum description of the gravitational interaction and the geometry of spacetime within the realm of quantum field theory, which keeps its predictive power at the highest energies. This volume provides a self-contained pedagogical introduction to asymptotic safety, and introduces the functional renormalization group techniques used in its investigation, along with the requisite computational techniques. The foundational chapters are followed by an accessible summary of the results obtained so far. It is the first detailed exposition of asymptotic safety, providing a unique introduction to quantum gravity and it assumes no previous familiarity with the renormalization group. It serves as an important resource for both practising researchers and graduate students entering thi...

  8. Tensor renormalization group with randomized singular value decomposition

    Science.gov (United States)

    Morita, Satoshi; Igarashi, Ryo; Zhao, Hui-Hai; Kawashima, Naoki

    2018-03-01

    An algorithm of the tensor renormalization group is proposed based on a randomized algorithm for singular value decomposition. Our algorithm is applicable to a broad range of two-dimensional classical models. In the case of a square lattice, its computational complexity and memory usage are proportional to the fifth and the third power of the bond dimension, respectively, whereas those of the conventional implementation are of the sixth and the fourth power. The oversampling parameter larger than the bond dimension is sufficient to reproduce the same result as full singular value decomposition even at the critical point of the two-dimensional Ising model.

  9. Renormalization-group analysis of the Kobayashi-Maskawa matrix

    International Nuclear Information System (INIS)

    Babu, K.S.

    1987-01-01

    The one-loop renormalization-group equations for the quark mixing (Kobayashi-Maskawa) matrix V are derived, independent of one's weak interaction basis, in the standard model as well as in its two Higgs and supersymmetric extensions, and their numerical solutions are presented. While the mixing angles vertical strokeV ub vertical stroke, vertical strokeV cb vertical stroke, vertical strokeV td vertical stroke and the phase-invariant measure of CP nonconservation J all vary slowly with momentum, in the standard model they are predicted to increase in clear contrast to the two Higgs and supersymmetric extensions where they decrease with momentum. (orig.)

  10. Renormalization group equations in the stochastic quantization scheme

    International Nuclear Information System (INIS)

    Pugnetti, S.

    1987-01-01

    We show that there exists a remarkable link between the stochastic quantization and the theory of critical phenomena and dynamical statistical systems. In the stochastic quantization of a field theory, the stochastic Green functions coverge to the quantum ones when the frictious time goes to infinity. We therefore use the typical techniques of the Renormalization Group equations developed in the framework of critical phenomena to discuss some features of the convergence of the stochastic theory. We are also able, in this way, to compute some dynamical critical exponents and give new numerical valuations for them. (orig.)

  11. Lower Badenian coarse-grained Gilbert deltas in the southern margin of the Western Carpathian Foredeep basin

    Science.gov (United States)

    Nehyba, Slavomír

    2018-02-01

    Two coarse-grained Gilbert-type deltas in the Lower Badenian deposits along the southern margin of the Western Carpathian Foredeep (peripheral foreland basin) were newly interpreted. Facies characterizing a range of depositional processes are assigned to four facies associations — topset, foreset, bottomset and offshore marine pelagic deposits. The evidence of Gilbert deltas within open marine deposits reflects the formation of a basin with relatively steep margins connected with a relative sea level fall, erosion and incision. Formation, progradation and aggradation of the thick coarse-grained Gilbert delta piles generally indicate a dramatic increase of sediment supply from the hinterland, followed by both relatively continuous sediment delivery and an increase in accommodation space. Deltaic deposition is terminated by relatively rapid and extended drowning and is explained as a transgressive event. The lower Gilbert delta was significantly larger, more areally extended and reveals a more complicated stratigraphic architecture than the upper one. Its basal surface represents a sequence boundary and occurs around the Karpatian/Badenian stratigraphic limit. Two coeval deltaic branches were recognized in the lower delta with partly different stratigraphic arrangements. This different stratigraphic architecture is mostly explained by variations in the sediment delivery and /or predisposed paleotopography and paleobathymetry of the basin floor. The upper delta was recognized only in a restricted area. Its basal surface represents a sequence boundary probably reflecting a higher order cycle of a relative sea level rise and fall within the Lower Badenian. Evidence of two laterally and stratigraphically separated coarse-grained Gilbert deltas indicates two regional/basin wide transgressive/regressive cycles, but not necessarily of the same order. Provenance analysis reveals similar sources of both deltas. Several partial source areas were identified (Mesozoic

  12. Break-collapse method for resistor networks-renormalization group applications

    International Nuclear Information System (INIS)

    Tsallis, C.; Coniglio, A.; Redner, S.

    1982-01-01

    The break-collapse method recently introduced for the q-state Potts model is adapted for resistor networks. This method greatly simplifies the calculation of the conductance of an arbitrary two-terminal d-dimensional array of conductances, obviating the use of either Kirchhoff's laws or the star-triangle or similiar transformations. Related properties are discussed as well. An illustrative real-space renormalization-group treatment of the random resistor problem on the square lattice is presented; satisfactory results are obtained. (Author) [pt

  13. Computing the non-Markovian coarse-grained interactions derived from the Mori-Zwanzig formalism in molecular systems: Application to polymer melts

    Science.gov (United States)

    Li, Zhen; Lee, Hee Sun; Darve, Eric; Karniadakis, George Em

    2017-01-01

    Memory effects are often introduced during coarse-graining of a complex dynamical system. In particular, a generalized Langevin equation (GLE) for the coarse-grained (CG) system arises in the context of Mori-Zwanzig formalism. Upon a pairwise decomposition, GLE can be reformulated into its pairwise version, i.e., non-Markovian dissipative particle dynamics (DPD). GLE models the dynamics of a single coarse particle, while DPD considers the dynamics of many interacting CG particles, with both CG systems governed by non-Markovian interactions. We compare two different methods for the practical implementation of the non-Markovian interactions in GLE and DPD systems. More specifically, a direct evaluation of the non-Markovian (NM) terms is performed in LE-NM and DPD-NM models, which requires the storage of historical information that significantly increases computational complexity. Alternatively, we use a few auxiliary variables in LE-AUX and DPD-AUX models to replace the non-Markovian dynamics with a Markovian dynamics in a higher dimensional space, leading to a much reduced memory footprint and computational cost. In our numerical benchmarks, the GLE and non-Markovian DPD models are constructed from molecular dynamics (MD) simulations of star-polymer melts. Results show that a Markovian dynamics with auxiliary variables successfully generates equivalent non-Markovian dynamics consistent with the reference MD system, while maintaining a tractable computational cost. Also, transient subdiffusion of the star-polymers observed in the MD system can be reproduced by the coarse-grained models. The non-interacting particle models, LE-NM/AUX, are computationally much cheaper than the interacting particle models, DPD-NM/AUX. However, the pairwise models with momentum conservation are more appropriate for correctly reproducing the long-time hydrodynamics characterised by an algebraic decay in the velocity autocorrelation function.

  14. Renormalization group approach to Sudakov resummation in prompt photon production

    International Nuclear Information System (INIS)

    Bolzoni, Paolo; Forte, Stefano; Ridolfi, Giovanni

    2005-01-01

    We prove the all-order exponentiation of soft logarithmic corrections to prompt photon production in hadronic collisions, by generalizing an approach previously developed in the context of Drell-Yan production and deep-inelastic scattering. We show that all large logs in the soft limit can be expressed in terms of two dimensionful variables, and we use the renormalization group to resum them. The resummed results that we obtain are more general though less predictive than those proposed by other groups, in that they can accommodate for violations of Sudakov factorization

  15. Multi-scale coarse-graining of non-conservative interactions in molecular liquids

    International Nuclear Information System (INIS)

    Izvekov, Sergei; Rice, Betsy M.

    2014-01-01

    A new bottom-up procedure for constructing non-conservative (dissipative and stochastic) interactions for dissipative particle dynamics (DPD) models is described and applied to perform hierarchical coarse-graining of a polar molecular liquid (nitromethane). The distant-dependent radial and shear frictions in functional-free form are derived consistently with a chosen form for conservative interactions by matching two-body force-velocity and three-body velocity-velocity correlations along the microscopic trajectories of the centroids of Voronoi cells (clusters), which represent the dissipative particles within the DPD description. The Voronoi tessellation is achieved by application of the K-means clustering algorithm at regular time intervals. Consistently with a notion of many-body DPD, the conservative interactions are determined through the multi-scale coarse-graining (MS-CG) method, which naturally implements a pairwise decomposition of the microscopic free energy. A hierarchy of MS-CG/DPD models starting with one molecule per Voronoi cell and up to 64 molecules per cell is derived. The radial contribution to the friction appears to be dominant for all models. As the Voronoi cell sizes increase, the dissipative forces rapidly become confined to the first coordination shell. For Voronoi cells of two and more molecules the time dependence of the velocity autocorrelation function becomes monotonic and well reproduced by the respective MS-CG/DPD models. A comparative analysis of force and velocity correlations in the atomistic and CG ensembles indicates Markovian behavior with as low as two molecules per dissipative particle. The models with one and two molecules per Voronoi cell yield transport properties (diffusion and shear viscosity) that are in good agreement with the atomistic data. The coarser models produce slower dynamics that can be appreciably attributed to unaccounted dissipation introduced by regular Voronoi re-partitioning as well as by larger

  16. Multi-scale coarse-graining of non-conservative interactions in molecular liquids

    Energy Technology Data Exchange (ETDEWEB)

    Izvekov, Sergei, E-mail: sergiy.izvyekov.civ@mail.mil; Rice, Betsy M. [U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005 (United States)

    2014-03-14

    A new bottom-up procedure for constructing non-conservative (dissipative and stochastic) interactions for dissipative particle dynamics (DPD) models is described and applied to perform hierarchical coarse-graining of a polar molecular liquid (nitromethane). The distant-dependent radial and shear frictions in functional-free form are derived consistently with a chosen form for conservative interactions by matching two-body force-velocity and three-body velocity-velocity correlations along the microscopic trajectories of the centroids of Voronoi cells (clusters), which represent the dissipative particles within the DPD description. The Voronoi tessellation is achieved by application of the K-means clustering algorithm at regular time intervals. Consistently with a notion of many-body DPD, the conservative interactions are determined through the multi-scale coarse-graining (MS-CG) method, which naturally implements a pairwise decomposition of the microscopic free energy. A hierarchy of MS-CG/DPD models starting with one molecule per Voronoi cell and up to 64 molecules per cell is derived. The radial contribution to the friction appears to be dominant for all models. As the Voronoi cell sizes increase, the dissipative forces rapidly become confined to the first coordination shell. For Voronoi cells of two and more molecules the time dependence of the velocity autocorrelation function becomes monotonic and well reproduced by the respective MS-CG/DPD models. A comparative analysis of force and velocity correlations in the atomistic and CG ensembles indicates Markovian behavior with as low as two molecules per dissipative particle. The models with one and two molecules per Voronoi cell yield transport properties (diffusion and shear viscosity) that are in good agreement with the atomistic data. The coarser models produce slower dynamics that can be appreciably attributed to unaccounted dissipation introduced by regular Voronoi re-partitioning as well as by larger

  17. A renormalization group theory of cultural evolution

    Science.gov (United States)

    Fáth, Gábor; Sarvary, Miklos

    2005-03-01

    We present a theory of cultural evolution based upon a renormalization group scheme. We consider rational but cognitively limited agents who optimize their decision-making process by iteratively updating and refining the mental representation of their natural and social environment. These representations are built around the most important degrees of freedom of their world. Cultural coherence among agents is defined as the overlap of mental representations and is characterized using an adequate order parameter. As the importance of social interactions increases or agents become more intelligent, we observe and quantify a series of dynamic phase transitions by which cultural coherence advances in the society. A similar phase transition may explain the so-called “cultural explosion’’ in human evolution some 50,000 years ago.

  18. Density matrix renormalization group with efficient dynamical electron correlation through range separation

    DEFF Research Database (Denmark)

    Hedegård, Erik D.; Knecht, Stefan; Kielberg, Jesper Skau

    2015-01-01

    We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous description of dynamical and static electroncorrelation...... effects in multiconfigurational electronic structure problems....

  19. Applying Ultrasonic Phased Array Technology to Examine Austenitic Coarse-Grained Structures for Light Water Reactor Piping

    International Nuclear Information System (INIS)

    Anderson, Michael T.; Cumblidge, Stephen E.; Doctor, Steven R.

    2003-01-01

    Pacific Northwest Laboratory is evaluating the capabilities and limitations of phased array (PA) technology to detect service-type flaws in coarse-grained austenitic piping structures. The work is being sponsored by the U.S. Nuclear Regulatory Commission, Office of Research. This paper presents initial work involving the use of PA technology to determine the effectiveness of detecting and accurately characterizing flaws on the far-side of austenitic piping welds

  20. Holographic renormalization group and cosmology in theories with quasilocalized gravity

    International Nuclear Information System (INIS)

    Csaki, Csaba; Erlich, Joshua; Hollowood, Timothy J.; Terning, John

    2001-01-01

    We study the long distance behavior of brane theories with quasilocalized gravity. The five-dimensional (5D) effective theory at large scales follows from a holographic renormalization group flow. As intuitively expected, the graviton is effectively four dimensional at intermediate scales and becomes five dimensional at large scales. However, in the holographic effective theory the essentially 4D radion dominates at long distances and gives rise to scalar antigravity. The holographic description shows that at large distances the Gregory-Rubakov-Sibiryakov (GRS) model is equivalent to the model recently proposed by Dvali, Gabadadze, and Porrati (DGP), where a tensionless brane is embedded into 5D Minkowski space, with an additional induced 4D Einstein-Hilbert term on the brane. In the holographic description the radion of the GRS model is automatically localized on the tensionless brane, and provides the ghostlike field necessary to cancel the extra graviton polarization of the DGP model. Thus, there is a holographic duality between these theories. This analysis provides physical insight into how the GRS model works at intermediate scales; in particular it sheds light on the size of the width of the graviton resonance, and also demonstrates how the holographic renormalization group can be used as a practical tool for calculations

  1. Application of the renormalization group to the study of structure function in the deep inelastic scattering

    International Nuclear Information System (INIS)

    Dias, S.A.

    1985-01-01

    The transformation law of truncated pertubation theory observables under changes of renormalization scheme is deduced. Based on this, a criticism of the calculus of the moments of structure functions in deep inelastic scattering, obtaining that the A 2 coefficient not renormalization group invariant is done. The PMS criterion is used to optimize the perturbative productions of the moments, truncated to 2nd order. (author) [pt

  2. Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    Science.gov (United States)

    Seiler, Christian; Evers, Ferdinand

    2016-10-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

  3. Renormalization group summation of Laplace QCD sum rules for scalar gluon currents

    Directory of Open Access Journals (Sweden)

    Farrukh Chishtie

    2016-03-01

    Full Text Available We employ renormalization group (RG summation techniques to obtain portions of Laplace QCD sum rules for scalar gluon currents beyond the order to which they have been explicitly calculated. The first two of these sum rules are considered in some detail, and it is shown that they have significantly less dependence on the renormalization scale parameter μ2 once the RG summation is used to extend the perturbative results. Using the sum rules, we then compute the bound on the scalar glueball mass and demonstrate that the 3 and 4-Loop perturbative results form lower and upper bounds to their RG summed counterparts. We further demonstrate improved convergence of the RG summed expressions with respect to perturbative results.

  4. Scaling laws, renormalization group flow and the continuum limit in non-compact lattice QED

    International Nuclear Information System (INIS)

    Goeckeler, M.; Horsley, R.; Rakow, P.; Schierholz, G.; Sommer, R.

    1992-01-01

    We investigate the ultra-violet behavior of non-compact lattice QED with light staggered fermions. The main question is whether QED is a non-trivial theory in the continuum limit, and if not, what is its range of validity as a low-energy theory. Perhaps the limited range of validity could offer an explanation of why the fine-structure constant is so small. Non-compact QED undergoes a second-order chiral phase transition at strong coupling, at which the continuum limit can be taken. We examine the phase diagram and the critical behavior of the theory in detail. Moreover, we address the question as to whether QED confines in the chirally broken phase. This is done by investigating the potential between static external charges. We then compute the renormalized charge and derive the Callan-Symanzik β-function in the critical region. No ultra-violet stable zero is found. Instead, we find that the evolution of charge is well described by renormalized perturbation theory, and that the renormalized charge vanishes at the critical point. The consequence is that QED can only be regarded as a cut-off theory. We evaluate the maximum value of the cut-off as a function of the renormalized charge. Next, we compute the masses of fermion-antifermion composite states. The scaling behavior of these masses is well described by an effective action with mean-field critical exponents plus logarithmic corrections. This indicates that also the matter sector of the theory is non-interacting. Finally, we investigate and compare the renormalization group flow of different quantities. Altogether, we find that QED is a valid theory only for samll renormalized charges. (orig.)

  5. Statistical properties of the coarse-grained velocity gradient tensor in turbulence: Monte-Carlo simulations of the tetrad model

    International Nuclear Information System (INIS)

    Pumir, Alain; Naso, Aurore

    2010-01-01

    A proper description of the velocity gradient tensor is crucial for understanding the dynamics of turbulent flows, in particular the energy transfer from large to small scales. Insight into the statistical properties of the velocity gradient tensor and into its coarse-grained generalization can be obtained with the help of a stochastic 'tetrad model' that describes the coarse-grained velocity gradient tensor based on the evolution of four points. Although the solution of the stochastic model can be formally expressed in terms of path integrals, its numerical determination in terms of the Monte-Carlo method is very challenging, as very few configurations contribute effectively to the statistical weight. Here, we discuss a strategy that allows us to solve the tetrad model numerically. The algorithm is based on the importance sampling method, which consists here of identifying and sampling preferentially the configurations that are likely to correspond to a large statistical weight, and selectively rejecting configurations with a small statistical weight. The algorithm leads to an efficient numerical determination of the solutions of the model and allows us to determine their qualitative behavior as a function of scale. We find that the moments of order n≤4 of the solutions of the model scale with the coarse-graining scale and that the scaling exponents are very close to the predictions of the Kolmogorov theory. The model qualitatively reproduces quite well the statistics concerning the local structure of the flow. However, we find that the model generally tends to predict an excess of strain compared to vorticity. Thus, our results show that while some physical aspects are not fully captured by the model, our approach leads to a very good description of several important qualitative properties of real turbulent flows.

  6. Real space renormalization group for spectra and density of states

    International Nuclear Information System (INIS)

    Wiecko, C.; Roman, E.

    1984-09-01

    We discuss the implementation of the Real Space Renormalization Group Decimation Technique for 1-d tight-binding models with long range interactions with or without disorder and for the 2-d regular square lattice. The procedure follows the ideas developed by Southern et al. Some new explicit formulae are included. The purpose of this study is to calculate spectra and densities of states following the procedure developed in our previous work. (author)

  7. A large coaxial reflection cell for broadband dielectric characterization of coarse-grained materials

    Science.gov (United States)

    Bore, Thierry; Bhuyan, Habibullah; Bittner, Tilman; Murgan, Vignesh; Wagner, Norman; Scheuermann, Alexander

    2018-01-01

    Knowledge of the frequency-dependent electromagnetic properties of coarse-grained materials is imperative for the successful application of high frequency electromagnetic measurement techniques for near and subsurface monitoring. This paper reports the design, calibration and application of a novel one-port large coaxial cell for broadband complex permittivity measurements of civil engineering materials. It was designed to allow the characterization of heterogeneous material with large aggregate dimensions (up to 28 mm) over a frequency range from 1 MHz-860 MHz. In the first step, the system parameters were calibrated using the measured scattering function in a perfectly known dielectric material in an optimization scheme. In the second step, the method was validated with measurements made on standard liquids. Then the performance of the cell was evaluated on a compacted coarse-grained soil. The dielectric spectra were obtained by means of fitting the measured scattering function using a transverse electromagnetic mode propagation model considering the frequency-dependent complex permittivity. Two scenarios were systematically analyzed and compared. The first scenario consisted of a broadband generalized dielectric relaxation model with two Cole-Cole type relaxation processes related to the interaction of the aqueous phase and the solid phase, a constant high frequency contribution as well as an apparent direct current conductivity term. The second scenario relied on a three-phase theoretical mixture equation which was used in a forward approach in order to calibrate the model. Both scenarios provide almost identical results for the broadband effective complex relative permittivity. The combination of both scenarios suggests the simultaneous estimation of water content, density, bulk and pore water conductivity for road base materials for in situ applications.

  8. Probing renormalization group flows using entanglement entropy

    International Nuclear Information System (INIS)

    Liu, Hong; Mezei, Márk

    2014-01-01

    In this paper we continue the study of renormalized entanglement entropy introduced in http://dx.doi.org/10.1007/JHEP04(2013)162. In particular, we investigate its behavior near an IR fixed point using holographic duality. We develop techniques which, for any static holographic geometry, enable us to extract the large radius expansion of the entanglement entropy for a spherical region. We show that for both a sphere and a strip, the approach of the renormalized entanglement entropy to the IR fixed point value contains a contribution that depends on the whole RG trajectory. Such a contribution is dominant, when the leading irrelevant operator is sufficiently irrelevant. For a spherical region such terms can be anticipated from a geometric expansion, while for a strip whether these terms have geometric origins remains to be seen

  9. From point process observations to collective neural dynamics: Nonlinear Hawkes process GLMs, low-dimensional dynamics and coarse graining.

    Science.gov (United States)

    Truccolo, Wilson

    2016-11-01

    This review presents a perspective on capturing collective dynamics in recorded neuronal ensembles based on multivariate point process models, inference of low-dimensional dynamics and coarse graining of spatiotemporal measurements. A general probabilistic framework for continuous time point processes reviewed, with an emphasis on multivariate nonlinear Hawkes processes with exogenous inputs. A point process generalized linear model (PP-GLM) framework for the estimation of discrete time multivariate nonlinear Hawkes processes is described. The approach is illustrated with the modeling of collective dynamics in neocortical neuronal ensembles recorded in human and non-human primates, and prediction of single-neuron spiking. A complementary approach to capture collective dynamics based on low-dimensional dynamics ("order parameters") inferred via latent state-space models with point process observations is presented. The approach is illustrated by inferring and decoding low-dimensional dynamics in primate motor cortex during naturalistic reach and grasp movements. Finally, we briefly review hypothesis tests based on conditional inference and spatiotemporal coarse graining for assessing collective dynamics in recorded neuronal ensembles. Published by Elsevier Ltd.

  10. Renormalization group theory outperforms other approaches in statistical comparison between upscaling techniques for porous media

    Science.gov (United States)

    Hanasoge, Shravan; Agarwal, Umang; Tandon, Kunj; Koelman, J. M. Vianney A.

    2017-09-01

    Determining the pressure differential required to achieve a desired flow rate in a porous medium requires solving Darcy's law, a Laplace-like equation, with a spatially varying tensor permeability. In various scenarios, the permeability coefficient is sampled at high spatial resolution, which makes solving Darcy's equation numerically prohibitively expensive. As a consequence, much effort has gone into creating upscaled or low-resolution effective models of the coefficient while ensuring that the estimated flow rate is well reproduced, bringing to the fore the classic tradeoff between computational cost and numerical accuracy. Here we perform a statistical study to characterize the relative success of upscaling methods on a large sample of permeability coefficients that are above the percolation threshold. We introduce a technique based on mode-elimination renormalization group theory (MG) to build coarse-scale permeability coefficients. Comparing the results with coefficients upscaled using other methods, we find that MG is consistently more accurate, particularly due to its ability to address the tensorial nature of the coefficients. MG places a low computational demand, in the manner in which we have implemented it, and accurate flow-rate estimates are obtained when using MG-upscaled permeabilities that approach or are beyond the percolation threshold.

  11. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

    Energy Technology Data Exchange (ETDEWEB)

    Abbott, Lauren J.; Stevens, Mark J., E-mail: msteve@sandia.gov [Sandia National Laboratories, Albuquerque, New Mexico 87185 (United States)

    2015-12-28

    A coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil–globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomistic simulations.

  12. Coarse-grained molecular simulations of allosteric cooperativity

    Energy Technology Data Exchange (ETDEWEB)

    Nandigrami, Prithviraj; Portman, John J. [Department of Physics, Kent State University, Kent, Ohio 44242 (United States)

    2016-03-14

    Interactions between a protein and a ligand are often accompanied by a redistribution of the population of thermally accessible conformations. This dynamic response of the protein’s functional energy landscape enables a protein to modulate binding affinities and control binding sensitivity to ligand concentration. In this paper, we investigate the structural origins of binding affinity and allosteric cooperativity of binding two Ca{sup 2+} ions to each domain of Calmodulin (CaM) through simulations of a simple coarse-grained model. In this model, the protein’s conformational transitions between open and closed conformational ensembles are simulated explicitly and ligand binding and unbinding are treated implicitly within the grand canonical ensemble. Ligand binding is cooperative because the binding sites are coupled through a shift in the dominant conformational ensemble upon binding. The classic Monod-Wyman-Changeux model of allostery with appropriate binding free energies to the open and closed ensembles accurately describes the simulated binding thermodynamics. The simulations predict that the two domains of CaM have distinct binding affinity and cooperativity. In particular, the C-terminal domain binds Ca{sup 2+} with higher affinity and greater cooperativity than the N-terminal domain. From a structural point of view, the affinity of an individual binding loop depends sensitively on the loop’s structural compatibility with the ligand in the bound ensemble, as well as the conformational flexibility of the binding site in the unbound ensemble.

  13. Source Localization by Entropic Inference and Backward Renormalization Group Priors

    Directory of Open Access Journals (Sweden)

    Nestor Caticha

    2015-04-01

    Full Text Available A systematic method of transferring information from coarser to finer resolution based on renormalization group (RG transformations is introduced. It permits building informative priors in finer scales from posteriors in coarser scales since, under some conditions, RG transformations in the space of hyperparameters can be inverted. These priors are updated using renormalized data into posteriors by Maximum Entropy. The resulting inference method, backward RG (BRG priors, is tested by doing simulations of a functional magnetic resonance imaging (fMRI experiment. Its results are compared with a Bayesian approach working in the finest available resolution. Using BRG priors sources can be partially identified even when signal to noise ratio levels are up to ~ -25dB improving vastly on the single step Bayesian approach. For low levels of noise the BRG prior is not an improvement over the single scale Bayesian method. Analysis of the histograms of hyperparameters can show how to distinguish if the method is failing, due to very high levels of noise, or if the identification of the sources is, at least partially possible.

  14. Competition between direct interaction and Kondo effect: Renormalization-group approach

    International Nuclear Information System (INIS)

    Allub, R.

    1988-03-01

    Via the Wilson renormalization-group approach, the effect of the competition between direct interaction (J L ) and Kondo coupling is studied, in the magnetic susceptibility of a model with two different magnetic impurities. For the ferromagnetic interaction (J L > 0) between the localized impurities, we find a magnetic ground state and a divergent susceptibility at low temperatures. For (J L < 0), two different Kondo temperatures and a non-magnetic ground state are distinguished. (author). 12 refs, 1 fig

  15. Alignment-free comparative genomic screen for structured RNAs using coarse-grained secondary structure dot plots

    DEFF Research Database (Denmark)

    Kato, Yuki; Gorodkin, Jan; Havgaard, Jakob Hull

    2017-01-01

    . Methods: Here we present a fast and efficient method, DotcodeR, for detecting structurally similar RNAs in genomic sequences by comparing their corresponding coarse-grained secondary structure dot plots at string level. This allows us to perform an all-against-all scan of all window pairs from two genomes...... without alignment. Results: Our computational experiments with simulated data and real chromosomes demonstrate that the presented method has good sensitivity. Conclusions: DotcodeR can be useful as a pre-filter in a genomic comparative scan for structured RNAs....

  16. Classical open-string field theory: A∞-algebra, renormalization group and boundary states

    International Nuclear Information System (INIS)

    Nakatsu, Toshio

    2002-01-01

    We investigate classical bosonic open-string field theory from the perspective of the Wilson renormalization group of world-sheet theory. The microscopic action is identified with Witten's covariant cubic action and the short-distance cut-off scale is introduced by length of open-string strip which appears in the Schwinger representation of open-string propagator. Classical open-string field theory in the title means open-string field theory governed by a classical part of the low energy action. It is obtained by integrating out suitable tree interactions of open-strings and is of non-polynomial type. We study this theory by using the BV formalism. It turns out to be deeply related with deformation theory of A ∞ -algebra. We introduce renormalization group equation of this theory and discuss it from several aspects. It is also discussed that this theory is interpreted as a boundary open-string field theory. Closed-string BRST charge and boundary states of closed-string field theory in the presence of open-string field play important roles

  17. Disordered systems and the functional renormalization group, a pedagogical introduction

    International Nuclear Information System (INIS)

    Wiese, K.J.

    2002-01-01

    In this article, we review basic facts about disordered systems, especially the existence of many metastable states and and the resulting failure of dimensional reduction. Besides techniques based on the Gaussian variational method and replica-symmetry breaking (RSB), the functional renormalization group (FRG) is the only general method capable of attacking strongly disordered systems. We explain the basic ideas of the latter method and why it is difficult to implement. We finally review current progress for elastic manifolds in disorder (Author)

  18. Coarse-Grained Model for Water Involving a Virtual Site.

    Science.gov (United States)

    Deng, Mingsen; Shen, Hujun

    2016-02-04

    In this work, we propose a new coarse-grained (CG) model for water by combining the features of two popular CG water models (BMW and MARTINI models) as well as by adopting a topology similar to that of the TIP4P water model. In this CG model, a CG unit, representing four real water molecules, consists of a virtual site, two positively charged particles, and a van der Waals (vdW) interaction center. Distance constraint is applied to the bonds formed between the vdW interaction center and the positively charged particles. The virtual site, which carries a negative charge, is determined by the locations of the two positively charged particles and the vdW interaction center. For the new CG model of water, we coined the name "CAVS" (charge is attached to a virtual site) due to the involvment of the virtual site. After being tested in molecular dynamic (MD) simulations of bulk water at various time steps, under different temperatures and in different salt (NaCl) concentrations, the CAVS model offers encouraging predictions for some bulk properties of water (such as density, dielectric constant, etc.) when compared to experimental ones.

  19. Renormalization Group Theory of Bolgiano Scaling in Boussinesq Turbulence

    Science.gov (United States)

    Rubinstein, Robert

    1994-01-01

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

  20. Large neutrino mixing from renormalization group evolution

    International Nuclear Information System (INIS)

    Balaji, K.R.S.; Mohapatra, R.N.; Parida, M.K.; Paschos, E.A.

    2000-10-01

    The renormalization group evolution equation for two neutrino mixing is known to exhibit nontrivial fixed point structure corresponding to maximal mixing at the weak scale. The presence of the fixed point provides a natural explanation of the observed maximal mixing of ν μ - ν τ , if the ν μ and ν τ are assumed to be quasi-degenerate at the seesaw scale without constraining the mixing angles at that scale. In particular, it allows them to be similar to the quark mixings as in generic grand unified theories. We discuss implementation of this program in the case of MSSM and find that the predicted mixing remains stable and close to its maximal value, for all energies below the O(TeV) SUSY scale. We also discuss how a particular realization of this idea can be tested in neutrinoless double beta decay experiments. (author)

  1. Irreversibility of world-sheet renormalization group flow

    International Nuclear Information System (INIS)

    Oliynyk, T.; Suneeta, V.; Woolgar, E.

    2005-01-01

    We demonstrate the irreversibility of a wide class of world-sheet renormalization group (RG) flows to first order in α ' in string theory. Our techniques draw on the mathematics of Ricci flows, adapted to asymptotically flat target manifolds. In the case of somewhere-negative scalar curvature (of the target space), we give a proof by constructing an entropy that increases monotonically along the flow, based on Perelman's Ricci flow entropy. One consequence is the absence of periodic solutions, and we are able to give a second, direct proof of this. If the scalar curvature is everywhere positive, we instead construct a regularized volume to provide an entropy for the flow. Our results are, in a sense, the analogue of Zamolodchikov's c-theorem for world-sheet RG flows on noncompact spacetimes (though our entropy is not the Zamolodchikov C-function)

  2. Renormalization group analysis of the temperature dependent coupling constant in massless theory

    International Nuclear Information System (INIS)

    Yamada, Hirofumi.

    1987-06-01

    A general analysis of finite temperature renormalization group equations for massless theories is presented. It is found that in a direction where momenta and temperature are scaled up with their ratio fixed the coupling constant behaves in the same manner as in zero temperature and that asymptotic freedom at short distances is also maintained at finite temperature. (author)

  3. A coarse-grained model for synergistic action of multiple enzymes on cellulose

    Directory of Open Access Journals (Sweden)

    Asztalos Andrea

    2012-08-01

    Full Text Available Abstract Background Degradation of cellulose to glucose requires the cooperative action of three classes of enzymes, collectively known as cellulases. Endoglucanases randomly bind to cellulose surfaces and generate new chain ends by hydrolyzing β-1,4-D-glycosidic bonds. Exoglucanases bind to free chain ends and hydrolyze glycosidic bonds in a processive manner releasing cellobiose units. Then, β-glucosidases hydrolyze soluble cellobiose to glucose. Optimal synergistic action of these enzymes is essential for efficient digestion of cellulose. Experiments show that as hydrolysis proceeds and the cellulose substrate becomes more heterogeneous, the overall degradation slows down. As catalysis occurs on the surface of crystalline cellulose, several factors affect the overall hydrolysis. Therefore, spatial models of cellulose degradation must capture effects such as enzyme crowding and surface heterogeneity, which have been shown to lead to a reduction in hydrolysis rates. Results We present a coarse-grained stochastic model for capturing the key events associated with the enzymatic degradation of cellulose at the mesoscopic level. This functional model accounts for the mobility and action of a single cellulase enzyme as well as the synergy of multiple endo- and exo-cellulases on a cellulose surface. The quantitative description of cellulose degradation is calculated on a spatial model by including free and bound states of both endo- and exo-cellulases with explicit reactive surface terms (e.g., hydrogen bond breaking, covalent bond cleavages and corresponding reaction rates. The dynamical evolution of the system is simulated by including physical interactions between cellulases and cellulose. Conclusions Our coarse-grained model reproduces the qualitative behavior of endoglucanases and exoglucanases by accounting for the spatial heterogeneity of the cellulose surface as well as other spatial factors such as enzyme crowding. Importantly, it captures

  4. A temperature-dependent coarse-grained model for the thermoresponsive polymer poly(N-isopropylacrylamide)

    International Nuclear Information System (INIS)

    Abbott, Lauren J.; Stevens, Mark J.

    2015-01-01

    In this study, a coarse-grained (CG) model is developed for the thermoresponsive polymer poly(N-isopropylacrylamide) (PNIPAM), using a hybrid top-down and bottom-up approach. Nonbonded parameters are fit to experimental thermodynamic data following the procedures of the SDK (Shinoda, DeVane, and Klein) CG force field, with minor adjustments to provide better agreement with radial distribution functions from atomistic simulations. Bonded parameters are fit to probability distributions from atomistic simulations using multi-centered Gaussian-based potentials. The temperature-dependent potentials derived for the PNIPAM CG model in this work properly capture the coil-globule transition of PNIPAM single chains and yield a chain-length dependence consistent with atomistic simulations

  5. GARN2: coarse-grained prediction of 3D structure of large RNA molecules by regret minimization.

    Science.gov (United States)

    Boudard, Mélanie; Barth, Dominique; Bernauer, Julie; Denise, Alain; Cohen, Johanne

    2017-08-15

    Predicting the 3D structure of RNA molecules is a key feature towards predicting their functions. Methods which work at atomic or nucleotide level are not suitable for large molecules. In these cases, coarse-grained prediction methods aim to predict a shape which could be refined later by using more precise methods on smaller parts of the molecule. We developed a complete method for sampling 3D RNA structure at a coarse-grained model, taking a secondary structure as input. One of the novelties of our method is that a second step extracts two best possible structures close to the native, from a set of possible structures. Although our method benefits from the first version of GARN, some of the main features on GARN2 are very different. GARN2 is much faster than the previous version and than the well-known methods of the state-of-art. Our experiments show that GARN2 can also provide better structures than the other state-of-the-art methods. GARN2 is written in Java. It is freely distributed and available at http://garn.lri.fr/. melanie.boudard@lri.fr or johanne.cohen@lri.fr. Supplementary data are available at Bioinformatics online. © The Author (2017). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oup.com

  6. Development of DPD coarse-grained models: From bulk to interfacial properties

    Energy Technology Data Exchange (ETDEWEB)

    Solano Canchaya, José G.; Dequidt, Alain, E-mail: alain.dequidt@univ-bpclermont.fr; Goujon, Florent; Malfreyt, Patrice [Institut de Chimie de Clermont-Ferrand, Université Blaise Pascal, Université Clermont Auvergne, BP 10448, F-63000 Clermont-Ferrand (France); CNRS, UMR 6296, ICCF, F-63178 Aubiere (France)

    2016-08-07

    A new Bayesian method was recently introduced for developing coarse-grain (CG) force fields for molecular dynamics. The CG models designed for dissipative particle dynamics (DPD) are optimized based on trajectory matching. Here we extend this method to improve transferability across thermodynamic conditions. We demonstrate the capability of the method by developing a CG model of n-pentane from constant-NPT atomistic simulations of bulk liquid phases and we apply the CG-DPD model to the calculation of the surface tension of the liquid-vapor interface over a large range of temperatures. The coexisting densities, vapor pressures, and surface tensions calculated with different CG and atomistic models are compared to experiments. Depending on the database used for the development of the potentials, it is possible to build a CG model which performs very well in the reproduction of the surface tension on the orthobaric curve.

  7. Relationship Between Bake Hardening, Snoek-Köster and Dislocation-Enhanced Snoek Peaks in Coarse Grained Low Carbon Steel

    Directory of Open Access Journals (Sweden)

    Li Weijuan

    2016-09-01

    Full Text Available In the present work, specimens prepared from coarse grained low carbon steel with different prestrains were baked and then, their bake hardening (BH property and internal friction were determined. TEM was used to characterize the dislocation structure in BH treated samples. The measurements of internal friction in prestrained samples and baked samples were carried out using a multifunctional internal friction apparatus. The results indicate that, in coarse grained low carbon steel, the bake hardening properties (BH values were negative, which were increased by increasing the prestrain from 2 to 5%, and then were decreased by increasing the prestrain from 5 to 10%. In the specimen with prestrain 5%, the BH value reached the maximum value and the height of Snoek-Köster peak was observed to be the maximum alike. With increasing the prestrain, both of the BH value and Snoek-Köster peak heights are similarly varied. It is concluded that Snoek-Köster and dislocation-enhanced Snoek peaks, caused by the interactions between interstitial solute carbon atoms and dislocations, can be used in further development of the bake hardening steels.

  8. Anomalous g-Factors for Charged Leptons in a Fractional Coarse-Grained Approach

    International Nuclear Information System (INIS)

    Helayël-Neto, J. A.; Weberszpil, J.

    2014-01-01

    We here propose to extend the concept of helicity to include it in a fractional scenario and we write down the left- and the right-handed Weyl equations from first principles in this extended framework. Next, by coupling the different fractional Weyl sectors by means of a mass parameter, we arrive at the fractional version of Dirac's equation which, whenever coupled to an external electromagnetic field and reduced to the nonrelativistic regime, yields a fractional Pauli-type equation. From the latter, we are able to present an explicit expression for the gyromagnetic ratio of charged fermions in terms of the fractionality parameter. We then focus our efforts to relate the coarse-grained property of space-time to fractionality and to the (g-2) anomalies of the different leptonic species

  9. Threshold effects on renormalization group running of neutrino parameters in the low-scale seesaw model

    International Nuclear Information System (INIS)

    Bergstroem, Johannes; Ohlsson, Tommy; Zhang He

    2011-01-01

    We show that, in the low-scale type-I seesaw model, renormalization group running of neutrino parameters may lead to significant modifications of the leptonic mixing angles in view of so-called seesaw threshold effects. Especially, we derive analytical formulas for radiative corrections to neutrino parameters in crossing the different seesaw thresholds, and show that there may exist enhancement factors efficiently boosting the renormalization group running of the leptonic mixing angles. We find that, as a result of the seesaw threshold corrections to the leptonic mixing angles, various flavor symmetric mixing patterns (e.g., bi-maximal and tri-bimaximal mixing patterns) can be easily accommodated at relatively low energy scales, which is well within the reach of running and forthcoming experiments (e.g., the LHC).

  10. A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

    Energy Technology Data Exchange (ETDEWEB)

    Farrell, Kathryn, E-mail: kfarrell@ices.utexas.edu; Oden, J. Tinsley, E-mail: oden@ices.utexas.edu; Faghihi, Danial, E-mail: danial@ices.utexas.edu

    2015-08-15

    A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.

  11. A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

    Science.gov (United States)

    Farrell, Kathryn; Oden, J. Tinsley; Faghihi, Danial

    2015-08-01

    A general adaptive modeling algorithm for selection and validation of coarse-grained models of atomistic systems is presented. A Bayesian framework is developed to address uncertainties in parameters, data, and model selection. Algorithms for computing output sensitivities to parameter variances, model evidence and posterior model plausibilities for given data, and for computing what are referred to as Occam Categories in reference to a rough measure of model simplicity, make up components of the overall approach. Computational results are provided for representative applications.

  12. Intrinsic Mechanisms of Ductile-brittle Transition for F460 Steel Welding Coarse Grained Heat Affected Zones with Different Heat Inputs

    Directory of Open Access Journals (Sweden)

    LI Jing

    2016-08-01

    Full Text Available Coarse grain heat affected zone (HAZ of F460 steel was simulated by a Gleeble 3800 thermo-mechanical simulator. The microstructure, critical event of the HAZ formed at various heat inputs (E were characterized and determined by optical microscopy (OM and scanning electronic microscopy (SEM, and cleavage fracture stress σf was also calculated by ABAQUS software. Based on above systematic analysis, the intrinsic mechanism of ductile-brittle transition for F460 steel heat affected zones with different heat inputs were revealed. The results indicate that:with the improvement of heat input, the microstructures in sequence are a minority of lath martensite and massive fine lath bainite, more lath bainite with less granular bainite, more granular bainite with less lath bainite, bulky of granular bainite; and the maximum size of the original austenite grain and bainite packet becomes bigger with the improvement of heat input. The size of bainite packet is critical event of the cleavage fracture for coarse grain heat affected zone specimens with various heat inputs by comparing the relationships among residual crack length, original austenite grain size and bainite packet size. With the decreasing of the bainitic packet, the ductile to brittle transition temperature decreases. In addition, cleavage fracture stress σf is also calculated by ABAQUS software, σf gradually decreases with the increase of the heat input, which can explain the intrinsic mechanism of ductile to brittle transition temperature Tk with the change of the heat input.

  13. Decorated tensor network renormalization for lattice gauge theories and spin foam models

    International Nuclear Information System (INIS)

    Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

    2016-01-01

    Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions. (paper)

  14. Decorated tensor network renormalization for lattice gauge theories and spin foam models

    Science.gov (United States)

    Dittrich, Bianca; Mizera, Sebastian; Steinhaus, Sebastian

    2016-05-01

    Tensor network techniques have proved to be powerful tools that can be employed to explore the large scale dynamics of lattice systems. Nonetheless, the redundancy of degrees of freedom in lattice gauge theories (and related models) poses a challenge for standard tensor network algorithms. We accommodate for such systems by introducing an additional structure decorating the tensor network. This allows to explicitly preserve the gauge symmetry of the system under coarse graining and straightforwardly interpret the fixed point tensors. We propose and test (for models with finite Abelian groups) a coarse graining algorithm for lattice gauge theories based on decorated tensor networks. We also point out that decorated tensor networks are applicable to other models as well, where they provide the advantage to give immediate access to certain expectation values and correlation functions.

  15. Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

    Energy Technology Data Exchange (ETDEWEB)

    Cipcigan, Flaviu S., E-mail: flaviu.cipcigan@ed.ac.uk [School of Physics and Astronomy, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD (United Kingdom); National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Sokhan, Vlad P. [National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Crain, Jason [School of Physics and Astronomy, University of Edinburgh, Peter Guthrie Tait Road, Edinburgh EH9 3FD (United Kingdom); National Physical Laboratory, Hampton Road, Teddington, Middlesex TW11 0LW (United Kingdom); Martyna, Glenn J. [IBM T. J. Watson Research Center, Yorktown Heights, NY 10598 (United States)

    2016-12-01

    One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a

  16. Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

    International Nuclear Information System (INIS)

    Cipcigan, Flaviu S.; Sokhan, Vlad P.; Crain, Jason; Martyna, Glenn J.

    2016-01-01

    One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a

  17. Low-temperature approach to the renormalization-group study of critical phenomena

    International Nuclear Information System (INIS)

    Suranyi, P.

    1977-01-01

    A new method of exploring the contents of the renormalization-group equations for discrete spins is introduced. The equations are expanded in low-temperature series and the truncated series are used to obtain the critical exponents and critical temperature of a system. The method is demonstrated on the planar triangular Ising lattice and the critical parameters are found to be within a few percent of the exactly known values in third nonvanishing order of approximation

  18. A renormalization group study of persistent current in a quasiperiodic ring

    Energy Technology Data Exchange (ETDEWEB)

    Dutta, Paramita [Theoretical Condensed Matter Physics Division, Saha Institute of Nuclear Physics, Sector-I, Block-AF, Bidhannagar, Kolkata-700 064 (India); Maiti, Santanu K., E-mail: santanu.maiti@isical.ac.in [Physics and Applied Mathematics Unit, Indian Statistical Institute, 203 Barrackpore Trunk Road, Kolkata-700 108 (India); Karmakar, S.N. [Theoretical Condensed Matter Physics Division, Saha Institute of Nuclear Physics, Sector-I, Block-AF, Bidhannagar, Kolkata-700 064 (India)

    2014-04-01

    We propose a real-space renormalization group approach for evaluating persistent current in a multi-channel quasiperiodic Fibonacci tight-binding ring based on a Green's function formalism. Unlike the traditional methods, the present scheme provides a powerful tool for the theoretical description of persistent current with a very high degree of accuracy in large periodic and quasiperiodic rings, even in the micron scale range, which emphasizes the merit of this work.

  19. Phase diagram of the Hubbard model with arbitrary band filling: renormalization group approach

    International Nuclear Information System (INIS)

    Cannas, Sergio A.; Cordoba Univ. Nacional; Tsallis, Constantino.

    1991-01-01

    The finite temperature phase diagram of the Hubbard model in d = 2 and d = 3 is calculated for arbitrary values of the parameter U/t and chemical potential μ using a quantum real space renormalization group. Evidence for a ferromagnetic phase at low temperatures is presented. (author). 15 refs., 5 figs

  20. Dynamical renormalization group approach to transport in ultrarelativistic plasmas: The electrical conductivity in high temperature QED

    International Nuclear Information System (INIS)

    Boyanovsky, Daniel; Vega, Hector J. de; Wang Shangyung

    2003-01-01

    The dc electrical conductivity of an ultrarelativistic QED plasma is studied in real time by implementing the dynamical renormalization group. The conductivity is obtained from the real-time dependence of a dissipative kernel closely related to the retarded photon polarization. Pinch singularities in the imaginary part of the polarization are manifest as secular terms that grow in time in the perturbative expansion of this kernel. The leading secular terms are studied explicitly and it is shown that they are insensitive to the anomalous damping of hard fermions as a result of a cancellation between self-energy and vertex corrections. The resummation of the secular terms via the dynamical renormalization group leads directly to a renormalization group equation in real time, which is the Boltzmann equation for the (gauge invariant) fermion distribution function. A direct correspondence between the perturbative expansion and the linearized Boltzmann equation is established, allowing a direct identification of the self-energy and vertex contributions to the collision term. We obtain a Fokker-Planck equation in momentum space that describes the dynamics of the departure from equilibrium to leading logarithmic order in the coupling. This equation determines that the transport time scale is given by t tr =24 π/e 4 T ln(1/e). The solution of the Fokker-Planck equation approaches asymptotically the steady-state solution as ∼e -t/(4.038...t tr ) . The steady-state solution leads to the conductivity σ=15.698 T/e 2 ln(1/e) to leading logarithmic order. We discuss the contributions beyond leading logarithms as well as beyond the Boltzmann equation. The dynamical renormalization group provides a link between linear response in quantum field theory and kinetic theory

  1. Application of physical and numerical simulations for interpretation of peripheral coarse grain structure during hot extrusion of AA7020 aluminum alloy

    NARCIS (Netherlands)

    Eivani, A.R.; Zhou, J.

    2017-01-01

    In this research, hot compression test is used to simulate the metallurgical phenomena occurring in the peripheral part of AA7020 aluminum alloy extrudates during hot extrusion and leading to the formation of the peripheral coarse grain (PCG) structure. The temperature profiles at a tracking

  2. Investment strategy due to the minimization of portfolio noise level by observations of coarse-grained entropy

    OpenAIRE

    Krzysztof Urbanowicz; Janusz A. Holyst

    2004-01-01

    Using a recently developed method of noise level estimation that makes use of properties of the coarse grained-entropy we have analyzed the noise level for the Dow Jones index and a few stocks from the New York Stock Exchange. We have found that the noise level ranges from 40 to 80 percent of the signal variance. The condition of a minimal noise level has been applied to construct optimal portfolios from selected shares. We show that implementation of a corresponding threshold investment stra...

  3. Renormalization-group studies of antiferromagnetic chains. I. Nearest-neighbor interactions

    International Nuclear Information System (INIS)

    Rabin, J.M.

    1980-01-01

    The real-space renormalization-group method introduced by workers at the Stanford Linear Accelerator Center (SLAC) is used to study one-dimensional antiferromagnetic chains at zero temperature. Calculations using three-site blocks (for the Heisenberg-Ising model) and two-site blocks (for the isotropic Heisenberg model) are compared with exact results. In connection with the two-site calculation a duality transformation is introduced under which the isotropic Heisenberg model is self-dual. Such duality transformations can be defined for models other than those considered here, and may be useful in various block-spin calculations

  4. Potts ferromagnet correlation length in hypercubic lattices: Renormalization - group approach

    International Nuclear Information System (INIS)

    Curado, E.M.F.; Hauser, P.R.

    1984-01-01

    Through a real space renormalization group approach, the q-state Potts ferromagnet correlation length on hierarchical lattices is calculated. These hierarchical lattices are build in order to simulate hypercubic lattices. The high-and-low temperature correlation length asymptotic behaviours tend (in the Ising case) to the Bravais lattice correlation length ones when the size of the hierarchical lattice cells tends to infinity. It is conjectured that the asymptotic behaviours several values of q and d (dimensionality) so obtained are correct. Numerical results are obtained for the full temperature range of the correlation length. (Author) [pt

  5. Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory.

    Science.gov (United States)

    Yanai, Takeshi; Kurashige, Yuki; Neuscamman, Eric; Chan, Garnet Kin-Lic

    2010-01-14

    We describe the joint application of the density matrix renormalization group and canonical transformation theory to multireference quantum chemistry. The density matrix renormalization group provides the ability to describe static correlation in large active spaces, while the canonical transformation theory provides a high-order description of the dynamic correlation effects. We demonstrate the joint theory in two benchmark systems designed to test the dynamic and static correlation capabilities of the methods, namely, (i) total correlation energies in long polyenes and (ii) the isomerization curve of the [Cu(2)O(2)](2+) core. The largest complete active spaces and atomic orbital basis sets treated by the joint DMRG-CT theory in these systems correspond to a (24e,24o) active space and 268 atomic orbitals in the polyenes and a (28e,32o) active space and 278 atomic orbitals in [Cu(2)O(2)](2+).

  6. Dynamics of Coarse-grained Model of Filled Rubber Composite under Deformation

    Science.gov (United States)

    Hagita, Katsumi; Ueno, Shinichi; Bito, Yasumasa; Takano, Hiroshi; Doi, Masao; Morita, Hiroshi

    2010-03-01

    We presented a result of coarse-grained Molecular Dynamics simulation of filled polymer melts with Sulfur-crosslink under deformation based on the Kremer-Grest Model. Because all polymer chains are connected to one network gel, the size of simulation box under periodic boundary conditions (PBC) is set to about 33nm. We put 4 fillers, 80 polymer chains of 1024 particles, and many crosslink into the PBC box. One filler consists of 1280 particles of the C1280 fullerene structure. A repulsive force from the center of the filler is applied to the particles of C1280 in order to make a sphere whose diameter is about 15nm. Some patterns of distribution of the fillers are examined. The stress-strain curves estimated by applying a deformation to the system in simulations qualitatively agree with those in experiments. It is successful to show hysteresis on the S-S curve between elongation / release of the filled rubber.

  7. Probing finite coarse-grained virtual Feynman histories with sequential weak values

    Science.gov (United States)

    Georgiev, Danko; Cohen, Eliahu

    2018-05-01

    Feynman's sum-over-histories formulation of quantum mechanics has been considered a useful calculational tool in which virtual Feynman histories entering into a coherent quantum superposition cannot be individually measured. Here we show that sequential weak values, inferred by consecutive weak measurements of projectors, allow direct experimental probing of individual virtual Feynman histories, thereby revealing the exact nature of quantum interference of coherently superposed histories. Because the total sum of sequential weak values of multitime projection operators for a complete set of orthogonal quantum histories is unity, complete sets of weak values could be interpreted in agreement with the standard quantum mechanical picture. We also elucidate the relationship between sequential weak values of quantum histories with different coarse graining in time and establish the incompatibility of weak values for nonorthogonal quantum histories in history Hilbert space. Bridging theory and experiment, the presented results may enhance our understanding of both weak values and quantum histories.

  8. Perturbative Field-Theoretical Renormalization Group Approach to Driven-Dissipative Bose-Einstein Criticality

    Directory of Open Access Journals (Sweden)

    Uwe C. Täuber

    2014-04-01

    Full Text Available The universal critical behavior of the driven-dissipative nonequilibrium Bose-Einstein condensation transition is investigated employing the field-theoretical renormalization group method. Such criticality may be realized in broad ranges of driven open systems on the interface of quantum optics and many-body physics, from exciton-polariton condensates to cold atomic gases. The starting point is a noisy and dissipative Gross-Pitaevski equation corresponding to a complex-valued Landau-Ginzburg functional, which captures the near critical nonequilibrium dynamics, and generalizes model A for classical relaxational dynamics with nonconserved order parameter. We confirm and further develop the physical picture previously established by means of a functional renormalization group study of this system. Complementing this earlier numerical analysis, we analytically compute the static and dynamical critical exponents at the condensation transition to lowest nontrivial order in the dimensional ε expansion about the upper critical dimension d_{c}=4 and establish the emergence of a novel universal scaling exponent associated with the nonequilibrium drive. We also discuss the corresponding situation for a conserved order parameter field, i.e., (subdiffusive model B with complex coefficients.

  9. Group-theoretical model of developed turbulence and renormalization of the Navier-Stokes equation.

    Science.gov (United States)

    Saveliev, V L; Gorokhovski, M A

    2005-07-01

    On the basis of the Euler equation and its symmetry properties, this paper proposes a model of stationary homogeneous developed turbulence. A regularized averaging formula for the product of two fields is obtained. An equation for the averaged turbulent velocity field is derived from the Navier-Stokes equation by renormalization-group transformation.

  10. Nonperturbative Renormalization Group Approach to Polymerized Membranes

    Science.gov (United States)

    Essafi, Karim; Kownacki, Jean-Philippe; Mouhanna, Dominique

    2014-03-01

    Membranes or membrane-like materials play an important role in many fields ranging from biology to physics. These systems form a very rich domain in statistical physics. The interplay between geometry and thermal fluctuations lead to exciting phases such flat, tubular and disordered flat phases. Roughly speaking, membranes can be divided into two group: fluid membranes in which the molecules are free to diffuse and thus no shear modulus. On the other hand, in polymerized membranes the connectivity is fixed which leads to elastic forces. This difference between fluid and polymerized membranes leads to a difference in their critical behaviour. For instance, fluid membranes are always crumpled, whereas polymerized membranes exhibit a phase transition between a crumpled phase and a flat phase. In this talk, I will focus only on polymerized phantom, i.e. non-self-avoiding, membranes. The critical behaviour of both isotropic and anisotropic polymerized membranes are studied using a nonperturbative renormalization group approach (NPRG). This allows for the investigation of the phase transitions and the low temperature flat phase in any internal dimension D and embedding d. Interestingly, graphene behaves just as a polymerized membrane in its flat phase.

  11. The functional renormalization group for interacting quantum systems with spin-orbit interaction

    International Nuclear Information System (INIS)

    Grap, Stephan Michael

    2013-01-01

    We studied the influence of spin-orbit interaction (SOI) in interacting low dimensional quantum systems at zero temperature within the framework of the functional renormalization group (fRG). Among the several types of spin-orbit interaction the so-called Rashba spin-orbit interaction is especially intriguing for future spintronic applications as it may be tuned via external electric fields. We investigated its effect on the low energy physics of an interacting quantum wire in an applied Zeeman field which is modeled as a generalization of the extended Hubbard model. To this end we performed a renormalization group study of the two particle interaction, including the SOI and the Zeeman field exactly on the single particle level. Considering the resulting two band model, we formulated the RG equations for the two particle vertex keeping the full band structure as well as the non trivial momentum dependence of the low energy two particle scattering processes. In order to solve these equations numerically we defined criteria that allowed us to classify whether a given set of initial conditions flows towards the strongly coupled regime. We found regions in the models parameter space where a weak coupling method as the fRG is applicable and it is possible to calculate additional quantities of interest. Furthermore we analyzed the effect of the Rashba SOI on the properties of an interacting multi level quantum dot coupled to two semi in nite leads. Of special interest was the interplay with a Zeeman field and its orientation with respect to the SOI term. We found a renormalization of the spin-orbit energy which is an experimental quantity used to asses SOI effects in transport measurements, as well as renormalized effective g factors used to describe the Zeeman field dependence. In particular in asymmetrically coupled systems the large parameter space allows for rich physics which we studied by means of the linear conductance obtained via the generalized Landauer

  12. Investment strategy due to the minimization of portfolio noise level by observations of coarse-grained entropy

    Science.gov (United States)

    Urbanowicz, Krzysztof; Hołyst, Janusz A.

    2004-12-01

    Using a recently developed method of noise level estimation that makes use of properties of the coarse-grained entropy, we have analyzed the noise level for the Dow Jones index and a few stocks from the New York Stock Exchange. We have found that the noise level ranges from 40% to 80% of the signal variance. The condition of a minimal noise level has been applied to construct optimal portfolios from selected shares. We show that the implementation of a corresponding threshold investment strategy leads to positive returns for historical data.

  13. DECK: Distance and environment-dependent, coarse-grained, knowledge-based potentials for protein-protein docking

    Directory of Open Access Journals (Sweden)

    Vakser Ilya A

    2011-07-01

    Full Text Available Abstract Background Computational approaches to protein-protein docking typically include scoring aimed at improving the rank of the near-native structure relative to the false-positive matches. Knowledge-based potentials improve modeling of protein complexes by taking advantage of the rapidly increasing amount of experimentally derived information on protein-protein association. An essential element of knowledge-based potentials is defining the reference state for an optimal description of the residue-residue (or atom-atom pairs in the non-interaction state. Results The study presents a new Distance- and Environment-dependent, Coarse-grained, Knowledge-based (DECK potential for scoring of protein-protein docking predictions. Training sets of protein-protein matches were generated based on bound and unbound forms of proteins taken from the DOCKGROUND resource. Each residue was represented by a pseudo-atom in the geometric center of the side chain. To capture the long-range and the multi-body interactions, residues in different secondary structure elements at protein-protein interfaces were considered as different residue types. Five reference states for the potentials were defined and tested. The optimal reference state was selected and the cutoff effect on the distance-dependent potentials investigated. The potentials were validated on the docking decoys sets, showing better performance than the existing potentials used in scoring of protein-protein docking results. Conclusions A novel residue-based statistical potential for protein-protein docking was developed and validated on docking decoy sets. The results show that the scoring function DECK can successfully identify near-native protein-protein matches and thus is useful in protein docking. In addition to the practical application of the potentials, the study provides insights into the relative utility of the reference states, the scope of the distance dependence, and the coarse-graining of

  14. On truncations of the exact renormalization group

    CERN Document Server

    Morris, T R

    1994-01-01

    We investigate the Exact Renormalization Group (ERG) description of (Z_2 invariant) one-component scalar field theory, in the approximation in which all momentum dependence is discarded in the effective vertices. In this context we show how one can perform a systematic search for non-perturbative continuum limits without making any assumption about the form of the lagrangian. Concentrating on the non-perturbative three dimensional Wilson fixed point, we then show that the sequence of truncations n=2,3,\\dots, obtained by expanding about the field \\varphi=0 and discarding all powers \\varphi^{2n+2} and higher, yields solutions that at first converge to the answer obtained without truncation, but then cease to further converge beyond a certain point. No completely reliable method exists to reject the many spurious solutions that are also found. These properties are explained in terms of the analytic behaviour of the untruncated solutions -- which we describe in some detail.

  15. Fermionic functional integrals and the renormalization group

    CERN Document Server

    Feldman, Joel; Trubowitz, Eugene

    2002-01-01

    This book, written by well-known experts in the field, offers a concise summary of one of the latest and most significant developments in the theoretical analysis of quantum field theory. The renormalization group is the name given to a technique for analyzing the qualitative behavior of a class of physical systems by iterating a map on the vector space of interactions for the class. In a typical nonrigorous application of this technique, one assumes, based on one's physical intuition, that only a certain finite dimensional subspace (usually of dimension three or less) is important. The material in this book concerns a technique for justifying this approximation in a broad class of fermionic models used in condensed matter and high energy physics. This volume is based on the Aisenstadt Lectures given by Joel Feldman at the Centre de Recherches Mathematiques (Montreal, Canada). It is suitable for graduate students and research mathematicians interested in mathematical physics. Included are many problems and so...

  16. Nonlinear relativistic plasma resonance: Renormalization group approach

    Energy Technology Data Exchange (ETDEWEB)

    Metelskii, I. I., E-mail: metelski@lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Kovalev, V. F., E-mail: vfkvvfkv@gmail.com [Dukhov All-Russian Research Institute of Automatics (Russian Federation); Bychenkov, V. Yu., E-mail: bychenk@lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)

    2017-02-15

    An analytical solution to the nonlinear set of equations describing the electron dynamics and electric field structure in the vicinity of the critical density in a nonuniform plasma is constructed using the renormalization group approach with allowance for relativistic effects of electron motion. It is demonstrated that the obtained solution describes two regimes of plasma oscillations in the vicinity of the plasma resonance— stationary and nonstationary. For the stationary regime, the spatiotemporal and spectral characteristics of the resonantly enhanced electric field are investigated in detail and the effect of the relativistic nonlinearity on the spatial localization of the energy of the plasma relativistic field is considered. The applicability limits of the obtained solution, which are determined by the conditions of plasma wave breaking in the vicinity of the resonance, are established and analyzed in detail for typical laser and plasma parameters. The applicability limits of the earlier developed nonrelativistic theories are refined.

  17. Block generators for the similarity renormalization group

    Energy Technology Data Exchange (ETDEWEB)

    Huether, Thomas; Roth, Robert [TU Darmstadt (Germany)

    2016-07-01

    The Similarity Renormalization Group (SRG) is a powerful tool to improve convergence behavior of many-body calculations using NN and 3N interactions from chiral effective field theory. The SRG method decouples high and low-energy physics, through a continuous unitary transformation implemented via a flow equation approach. The flow is determined by a generator of choice. This generator governs the decoupling pattern and, thus, the improvement of convergence, but it also induces many-body interactions. Through the design of the generator we can optimize the balance between convergence and induced forces. We explore a new class of block generators that restrict the decoupling to the high-energy sector and leave the diagonalization in the low-energy sector to the many-body method. In this way one expects a suppression of induced forces. We analyze the induced many-body forces and the convergence behavior in light and medium-mass nuclei in No-Core Shell Model and In-Medium SRG calculations.

  18. Renormalization group theory impact on experimental magnetism

    CERN Document Server

    Köbler, Ulrich

    2010-01-01

    Spin wave theory of magnetism and BCS theory of superconductivity are typical theories of the time before renormalization group (RG) theory. The two theories consider atomistic interactions only and ignore the energy degrees of freedom of the continuous (infinite) solid. Since the pioneering work of Kenneth G. Wilson (Nobel Prize of physics in 1982) we know that the continuous solid is characterized by a particular symmetry: invariance with respect to transformations of the length scale. Associated with this symmetry are particular field particles with characteristic excitation spectra. In diamagnetic solids these are the well known Debye bosons. This book reviews experimental work on solid state physics of the last five decades and shows in a phenomenological way that the dynamics of ordered magnets and conventional superconductors is controlled by the field particles of the infinite solid and not by magnons and Cooper pairs, respectively. In the case of ordered magnets the relevant field particles are calle...

  19. The renormalization group study of the effective theory of lattice QED

    International Nuclear Information System (INIS)

    Sugiyama, Y.

    1988-01-01

    The compact U(1) lattice gauge theory with massless fermions (Lattice QED) is studied through the effective model analytically, using the renormalization group method. The obtained effective model is the local boson field system with non-local interactions. The authors study the existence of non-trivial fixed point and its scaling behavior. This fixed point seems to be tri-critical. Such fixed point is interpreted in terms of the original Lattice QED model, and the results are consistent with the Monte Calro study

  20. Dynamics of the Glycophorin A Dimer in Membranes of Native-Like Composition Uncovered by Coarse-Grained Molecular Dynamics Simulations.

    Science.gov (United States)

    Flinner, Nadine; Schleiff, Enrico

    2015-01-01

    Membranes are central for cells as borders to the environment or intracellular organelle definition. They are composed of and harbor different molecules like various lipid species and sterols, and they are generally crowded with proteins. The membrane system is very dynamic and components show lateral, rotational and translational diffusion. The consequence of the latter is that phase separation can occur in membranes in vivo and in vitro. It was documented that molecular dynamics simulations of an idealized plasma membrane model result in formation of membrane areas where either saturated lipids and cholesterol (liquid-ordered character, Lo) or unsaturated lipids (liquid-disordered character, Ld) were enriched. Furthermore, current discussions favor the idea that proteins are sorted into the liquid-disordered phase of model membranes, but experimental support for the behavior of isolated proteins in native membranes is sparse. To gain insight into the protein behavior we built a model of the red blood cell membrane with integrated glycophorin A dimer. The sorting and the dynamics of the dimer were subsequently explored by coarse-grained molecular dynamics simulations. In addition, we inspected the impact of lipid head groups and the presence of cholesterol within the membrane on the dynamics of the dimer within the membrane. We observed that cholesterol is important for the formation of membrane areas with Lo and Ld character. Moreover, it is an important factor for the reproduction of the dynamic behavior of the protein found in its native environment. The protein dimer was exclusively sorted into the domain of Ld character in the model red blood cell plasma membrane. Therefore, we present structural information on the glycophorin A dimer distribution in the plasma membrane in the absence of other factors like e.g. lipid anchors in a coarse grain resolution.

  1. Dynamics of the Glycophorin A Dimer in Membranes of Native-Like Composition Uncovered by Coarse-Grained Molecular Dynamics Simulations.

    Directory of Open Access Journals (Sweden)

    Nadine Flinner

    Full Text Available Membranes are central for cells as borders to the environment or intracellular organelle definition. They are composed of and harbor different molecules like various lipid species and sterols, and they are generally crowded with proteins. The membrane system is very dynamic and components show lateral, rotational and translational diffusion. The consequence of the latter is that phase separation can occur in membranes in vivo and in vitro. It was documented that molecular dynamics simulations of an idealized plasma membrane model result in formation of membrane areas where either saturated lipids and cholesterol (liquid-ordered character, Lo or unsaturated lipids (liquid-disordered character, Ld were enriched. Furthermore, current discussions favor the idea that proteins are sorted into the liquid-disordered phase of model membranes, but experimental support for the behavior of isolated proteins in native membranes is sparse. To gain insight into the protein behavior we built a model of the red blood cell membrane with integrated glycophorin A dimer. The sorting and the dynamics of the dimer were subsequently explored by coarse-grained molecular dynamics simulations. In addition, we inspected the impact of lipid head groups and the presence of cholesterol within the membrane on the dynamics of the dimer within the membrane. We observed that cholesterol is important for the formation of membrane areas with Lo and Ld character. Moreover, it is an important factor for the reproduction of the dynamic behavior of the protein found in its native environment. The protein dimer was exclusively sorted into the domain of Ld character in the model red blood cell plasma membrane. Therefore, we present structural information on the glycophorin A dimer distribution in the plasma membrane in the absence of other factors like e.g. lipid anchors in a coarse grain resolution.

  2. A confining and asymptotically free solution for the renormalization group invariant charge

    International Nuclear Information System (INIS)

    Kellett, B.H.

    1978-01-01

    The central role of the invariant charge in applications of the renormalization group to quantum chromodynamics is discussed. The general structure of the invariant charge is examined, and it is shown to be a non-singular function of q 2 for all finite non-zero q 2 . At q 2 = 0 and q 2 = +or- infinity shows that QCD is asymptotically free. Some applications of these general results are discussed

  3. Representing environment-induced helix-coil transitions in a coarse grained peptide model

    Science.gov (United States)

    Dalgicdir, Cahit; Globisch, Christoph; Sayar, Mehmet; Peter, Christine

    2016-10-01

    Coarse grained (CG) models are widely used in studying peptide self-assembly and nanostructure formation. One of the recurrent challenges in CG modeling is the problem of limited transferability, for example to different thermodynamic state points and system compositions. Understanding transferability is generally a prerequisite to knowing for which problems a model can be reliably used and predictive. For peptides, one crucial transferability question is whether a model reproduces the molecule's conformational response to a change in its molecular environment. This is of particular importance since CG peptide models often have to resort to auxiliary interactions that aid secondary structure formation. Such interactions take care of properties of the real system that are per se lost in the coarse graining process such as dihedral-angle correlations along the backbone or backbone hydrogen bonding. These auxiliary interactions may then easily overstabilize certain conformational propensities and therefore destroy the ability of the model to respond to stimuli and environment changes, i.e. they impede transferability. In the present paper we have investigated a short peptide with amphiphilic EALA repeats which undergoes conformational transitions between a disordered and a helical state upon a change in pH value or due to the presence of a soft apolar/polar interface. We designed a base CG peptide model that does not carry a specific (backbone) bias towards a secondary structure. This base model was combined with two typical approaches of ensuring secondary structure formation, namely a C α -C α -C α -C α pseudodihedral angle potential or a virtual site interaction that mimics hydrogen bonding. We have investigated the ability of the two resulting CG models to represent the environment-induced conformational changes in the helix-coil equilibrium of EALA. We show that with both approaches a CG peptide model can be obtained that is environment-transferable and that

  4. Functional renormalization group study of the Anderson–Holstein model

    International Nuclear Information System (INIS)

    Laakso, M A; Kennes, D M; Jakobs, S G; Meden, V

    2014-01-01

    We present a comprehensive study of the spectral and transport properties in the Anderson–Holstein model both in and out of equilibrium using the functional renormalization group (fRG). We show how the previously established machinery of Matsubara and Keldysh fRG can be extended to include the local phonon mode. Based on the analysis of spectral properties in equilibrium we identify different regimes depending on the strength of the electron–phonon interaction and the frequency of the phonon mode. We supplement these considerations with analytical results from the Kondo model. We also calculate the nonlinear differential conductance through the Anderson–Holstein quantum dot and find clear signatures of the presence of the phonon mode. (paper)

  5. Short- and medium-term response to storms on three Mediterranean coarse-grained beaches

    Science.gov (United States)

    Grottoli, Edoardo; Bertoni, Duccio; Ciavola, Paolo

    2017-10-01

    The storm response of three Italian coarse-grained beaches was investigated to better understand the morphodynamics of coarse-clastic beaches in a microtidal context. Two of the studied sites are located on the eastern side of the country (Portonovo and Sirolo) and the third one (Marina di Pisa) is on the western side. Portonovo and Sirolo are mixed sand and gravel beaches where the storms approach from two main directions, SE and NE. Marina di Pisa is a coarse-grained, gravel-dominated beach, exposed to storms driven by SW winds. Gravel nourishments were undertaken in recent years on the three sites. Beach topography was monitored measuring the same network of cross sections at a monthly (i.e. short-term) to seasonal frequency (i.e. medium-term). Geomorphic changes were examined before and after storm occurrences by means of profile analyses and shoreline position evaluations. The beach orientation and the influence of hard structures are the main factors controlling the transport and accumulation of significant amount of sediments and the consequent high variability of beach morphology over the medium-term. For Marina di Pisa, storms tend to accumulate material towards the upper part of the beach with no shoreline rotation and no chance to recover the initial configuration. Sirolo and Portonovo showed a similar behaviour that is more typical of pocket beaches. Both beaches show shoreline rotation after storms in a clockwise or counter-clockwise direction according to the incoming wave direction. The wider and longer beach at Sirolo allows the accumulation of a thin layer of sediment during storms, rather than at Portonovo where, given its longshore and landward boundaries, the beach material tends to accumulate in greater thickness. After storms, Sirolo and especially Portonovo can quickly recover the initial beach configuration, as soon as another storm of comparable energy approaches from the opposite direction of the previous one. Large morphological

  6. Traveling waves and the renormalization group improvedBalitsky-Kovchegov equation

    Energy Technology Data Exchange (ETDEWEB)

    Enberg, Rikard

    2006-12-01

    I study the incorporation of renormalization group (RG)improved BFKL kernels in the Balitsky-Kovchegov (BK) equation whichdescribes parton saturation. The RG improvement takes into accountimportant parts of the next-to-leading and higher order logarithmiccorrections to the kernel. The traveling wave front method for analyzingthe BK equation is generalized to deal with RG-resummed kernels,restricting to the interesting case of fixed QCD coupling. The resultsshow that the higher order corrections suppress the rapid increase of thesaturation scale with increasing rapidity. I also perform a "diffusive"differential equation approximation, which illustrates that someimportant qualitative properties of the kernel change when including RGcorrections.

  7. Renormalization group study of the one-dimensional quantum Potts model

    International Nuclear Information System (INIS)

    Solyom, J.; Pfeuty, P.

    1981-01-01

    The phase transition of the classical two-dimensional Potts model, in particular the order of the transition as the number of components q increases, is studied by constructing renormalization group transformations on the equivalent one-dimensional quatum problem. It is shown that the block transformation with two sites per cell indicates the existence of a critical qsub(c) separating the small q and large q regions with different critical behaviours. The physically accessible fixed point for q>qsub(c) is a discontinuity fixed point where the specific heat exponent α=1 and therefore the transition is of first order. (author)

  8. Time evolution of the coarse-graining-smoothed Wigner operator in an amplitude dissipative channel: from a pure state to a mixed state

    International Nuclear Information System (INIS)

    He, Rui; Fan, Hong-yi

    2014-01-01

    Based on the solution to the master equation of the density operator describing the amplitude dissipative channel, we derive the time evolution law of the coarse-graining-smoothed Wigner operator in this channel, which demonstrates how an initial pure state evolves into a mixed state, exhibiting decoherence

  9. Coarse-grained modeling of hybrid block copolymer system

    Science.gov (United States)

    Su, Yongrui

    This thesis is comprised of three major projects of my research. In the first project, I proposed a nanoparticle model and combined it with the Theoretically Informed Coarse Grained (TICG) model for pure polymer systems and the grand canonical slip springs model developed in our group to build a new model for entangled nanocomposites. With Molecule Dynamics(MD) simulation, I studied the mechanic properties of the nanocomposites, for example the influence of nanoparticles size and volume fraction on entanglements, the diffusion of polymers and nanoparticles, and the influence of nanoparticles size and volume fraction on viscosity et al.. We found that the addition of small-size nanoparticles reduces the viscosity of the nanocomposites, which is in contrary to what Einstein predicted a century ago. However, when particle increases its size to micrometers the Einstein predictions is recovered. From our simulation, we believe that small-size nanoparticles can more effectively decrease the entanglements of nanocomposites than larger particles. The free volume effect introduced by small-size nanoparticles also helps decrease the viscosity of the whole system. In the second project, I combined the Ohta-Kawasaki (OK) model [3] and the Covariance Matrix Adaptation Evolutionary Strategy(CMA-ES) to optimize the block copolymer blends self-assembly in the hole-shrink process. The aim is to predict the optimal composition and the optimal surface energy to direct the block copolymer blends self-assembly process in the confined hole. After optimization in the OK model, we calibrated the optimal results by the more reliable TICG model and got the same morphology. By comparing different optimization process, we found that the homopolymers which are comprised of the same monomers as either block of the block copolymer can form a perfect perforated hole and might have better performance than the pure block copolymer. While homopolymers which are comprised of a third-party monomers

  10. Twist-writhe partitioning in a coarse-grained DNA minicircle model

    Science.gov (United States)

    Sayar, Mehmet; Avşaroǧlu, Barış; Kabakçıoǧlu, Alkan

    2010-04-01

    Here we present a systematic study of supercoil formation in DNA minicircles under varying linking number by using molecular-dynamics simulations of a two-bead coarse-grained model. Our model is designed with the purpose of simulating long chains without sacrificing the characteristic structural properties of the DNA molecule, such as its helicity, backbone directionality, and the presence of major and minor grooves. The model parameters are extracted directly from full-atomistic simulations of DNA oligomers via Boltzmann inversion; therefore, our results can be interpreted as an extrapolation of those simulations to presently inaccessible chain lengths and simulation times. Using this model, we measure the twist/writhe partitioning in DNA minicircles, in particular its dependence on the chain length and excess linking number. We observe an asymmetric supercoiling transition consistent with experiments. Our results suggest that the fraction of the linking number absorbed as twist and writhe is nontrivially dependent on chain length and excess linking number. Beyond the supercoiling transition, chains of the order of one persistence length carry equal amounts of twist and writhe. For longer chains, an increasing fraction of the linking number is absorbed by the writhe.

  11. Systematic methods for defining coarse-grained maps in large biomolecules.

    Science.gov (United States)

    Zhang, Zhiyong

    2015-01-01

    Large biomolecules are involved in many important biological processes. It would be difficult to use large-scale atomistic molecular dynamics (MD) simulations to study the functional motions of these systems because of the computational expense. Therefore various coarse-grained (CG) approaches have attracted rapidly growing interest, which enable simulations of large biomolecules over longer effective timescales than all-atom MD simulations. The first issue in CG modeling is to construct CG maps from atomic structures. In this chapter, we review the recent development of a novel and systematic method for constructing CG representations of arbitrarily complex biomolecules, in order to preserve large-scale and functionally relevant essential dynamics (ED) at the CG level. In this ED-CG scheme, the essential dynamics can be characterized by principal component analysis (PCA) on a structural ensemble, or elastic network model (ENM) of a single atomic structure. Validation and applications of the method cover various biological systems, such as multi-domain proteins, protein complexes, and even biomolecular machines. The results demonstrate that the ED-CG method may serve as a very useful tool for identifying functional dynamics of large biomolecules at the CG level.

  12. The two-loop renormalization of general quantum field theories

    International Nuclear Information System (INIS)

    Damme, R.M.J. van.

    1984-01-01

    This thesis provides a general method to compute all first order corrections to the renormalization group equations. This requires the computation of the first perturbative corrections to the renormalization group β-functions. These corrections are described by Feynman diagrams with two loops. The two-loop renormalization is treated for an arbitrary renormalization field theory. Two cases are considered: 1. the Yukawa sector; 2. the gauge coupling and the scalar potential. In a final section, the breakdown of unitarity in the dimensional reduction scheme is discussed. (Auth.)

  13. Renormalization group improved bottom mass from {Upsilon} sum rules at NNLL order

    Energy Technology Data Exchange (ETDEWEB)

    Hoang, Andre H.; Stahlhofen, Maximilian [Wien Univ. (Austria). Fakultaet fuer Physik; Ruiz-Femenia, Pedro [Wien Univ. (Austria). Fakultaet fuer Physik; Valencia Univ. - CSIC (Spain). IFIC

    2012-09-15

    We determine the bottom quark mass from non-relativistic large-n {Upsilon} sum rules with renormalization group improvement at next-to-next-to-leading logarithmic order. We compute the theoretical moments within the vNRQCD formalism and account for the summation of powers of the Coulomb singularities as well as of logarithmic terms proportional to powers of {alpha}{sub s} ln(n). The renormalization group improvement leads to a substantial stabilization of the theoretical moments compared to previous fixed-order analyses, which did not account for the systematic treatment of the logarithmic {alpha}{sub s} ln(n) terms, and allows for reliable single moment fits. For the current world average of the strong coupling ({alpha}{sub s}(M{sub Z})=0.1183{+-}0.0010) we obtain M{sub b}{sup 1S}=4.755{+-}0.057{sub pert} {+-}0.009{sub {alpha}{sub s}}{+-}0.003{sub exp} GeV for the bottom 1S mass and anti m{sub b}(anti m{sub b})=4.235{+-}0.055{sub pert}{+-}0.003{sub exp} GeV for the bottom MS mass, where we have quoted the perturbative error and the uncertainties from the strong coupling and the experimental data.

  14. Critical behavior of the anisotropic Heisenberg model by effective-field renormalization group

    Science.gov (United States)

    de Sousa, J. Ricardo; Fittipaldi, I. P.

    1994-05-01

    A real-space effective-field renormalization-group method (ERFG) recently derived for computing critical properties of Ising spins is extended to treat the quantum spin-1/2 anisotropic Heisenberg model. The formalism is based on a generalized but approximate Callen-Suzuki spin relation and utilizes a convenient differential operator expansion technique. The method is illustrated in several lattice structures by employing its simplest approximation version in which clusters with one (N'=1) and two (N=2) spins are used. The results are compared with those obtained from the standard mean-field (MFRG) and Migdal-Kadanoff (MKRG) renormalization-group treatments and it is shown that this technique leads to rather accurate results. It is shown that, in contrast with the MFRG and MKRG predictions, the EFRG, besides correctly distinguishing the geometries of different lattice structures, also provides a vanishing critical temperature for all two-dimensional lattices in the isotropic Heisenberg limit. For the simple cubic lattice, the dependence of the transition temperature Tc with the exchange anisotropy parameter Δ [i.e., Tc(Δ)], and the resulting value for the critical thermal crossover exponent φ [i.e., Tc≂Tc(0)+AΔ1/φ ] are in quite good agreement with results available in the literature in which more sophisticated treatments are used.

  15. Perturbative and constructive renormalization

    International Nuclear Information System (INIS)

    Veiga, P.A. Faria da

    2000-01-01

    These notes are a survey of the material treated in a series of lectures delivered at the X Summer School Jorge Andre Swieca. They are concerned with renormalization in Quantum Field Theories. At the level of perturbation series, we review classical results as Feynman graphs, ultraviolet and infrared divergences of Feynman integrals. Weinberg's theorem and Hepp's theorem, the renormalization group and the Callan-Symanzik equation, the large order behavior and the divergence of most perturbation series. Out of the perturbative regime, as an example of a constructive method, we review Borel summability and point out how it is possible to circumvent the perturbation diseases. These lectures are a preparation for the joint course given by professor V. Rivasseau at the same school, where more sophisticated non-perturbative analytical methods based on rigorous renormalization group techniques are presented, aiming at furthering our understanding about the subject and bringing field theoretical models to a satisfactory mathematical level. (author)

  16. Fermi-edge singularity and the functional renormalization group

    Science.gov (United States)

    Kugler, Fabian B.; von Delft, Jan

    2018-05-01

    We study the Fermi-edge singularity, describing the response of a degenerate electron system to optical excitation, in the framework of the functional renormalization group (fRG). Results for the (interband) particle-hole susceptibility from various implementations of fRG (one- and two-particle-irreducible, multi-channel Hubbard–Stratonovich, flowing susceptibility) are compared to the summation of all leading logarithmic (log) diagrams, achieved by a (first-order) solution of the parquet equations. For the (zero-dimensional) special case of the x-ray-edge singularity, we show that the leading log formula can be analytically reproduced in a consistent way from a truncated, one-loop fRG flow. However, reviewing the underlying diagrammatic structure, we show that this derivation relies on fortuitous partial cancellations special to the form of and accuracy applied to the x-ray-edge singularity and does not generalize.

  17. A simple proof of renormalization group equation in the minimal subtraction scheme

    International Nuclear Information System (INIS)

    Chetyrkin, K.G.

    1989-04-01

    We give a simple combinatorial proof of the renormalization group equation in the minimal subtraction scheme. Being mathematically rigorous, the proof avoids both the notorious complexity of techniques using parametric representations of Feynman diagrams and heuristic arguments of usual ''proofs'' calling up bare fields living in the space-time of complex dimension. It also copes easily with the general case of Green functions of arbitrary number of composite fields. (author). 24 refs

  18. The analytic renormalization group

    Directory of Open Access Journals (Sweden)

    Frank Ferrari

    2016-08-01

    Full Text Available Finite temperature Euclidean two-point functions in quantum mechanics or quantum field theory are characterized by a discrete set of Fourier coefficients Gk, k∈Z, associated with the Matsubara frequencies νk=2πk/β. We show that analyticity implies that the coefficients Gk must satisfy an infinite number of model-independent linear equations that we write down explicitly. In particular, we construct “Analytic Renormalization Group” linear maps Aμ which, for any choice of cut-off μ, allow to express the low energy Fourier coefficients for |νk|<μ (with the possible exception of the zero mode G0, together with the real-time correlators and spectral functions, in terms of the high energy Fourier coefficients for |νk|≥μ. Operating a simple numerical algorithm, we show that the exact universal linear constraints on Gk can be used to systematically improve any random approximate data set obtained, for example, from Monte-Carlo simulations. Our results are illustrated on several explicit examples.

  19. Construction of continuous cooling transformation (CCT) diagram using Gleeble for coarse grained heat affected zone of SA106 grade B steel

    Science.gov (United States)

    Vimalan, G.; Muthupandi, V.; Ravichandran, G.

    2018-05-01

    A continuous cooling transformation diagram is constructed for simulated coarse grain heat affected zone (CGHAZ) of SA106 grade B carbon steel. Samples are heated to a peak temperature of 1200°C in the Gleeble thermo mechanical simulator and then cooled at different cooling rates varying from 0.1°C/s to 100°C/s. Microstructure of the specimens simulated at different cooling rates were characterised by optical microscopy and hardness was assessed by Vicker's hardness test and micro-hardness test. Transformation temperatures and the corresponding phase fields were identified from dilatometric curves and the same could be confirmed by correlating with the microstructures at room temperature. These data were used to construct the CCT diagram. Phase fields were found to have ferrite, pearlite, bainite and martensite or their combinations. With the help of this CCT diagram it is possible to predict the microstructure and hardness of coarse grain HAZ experiencing different cooling rates. The constructed CCT diagram becomes an important tool in evaluating the weldability of SA106 grade B carbon steel.

  20. Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment.

    Science.gov (United States)

    Dresselhaus, Thomas; Neugebauer, Johannes; Knecht, Stefan; Keller, Sebastian; Ma, Yingjin; Reiher, Markus

    2015-01-28

    We present the first implementation of a density matrix renormalization group algorithm embedded in an environment described by density functional theory. The frozen density embedding scheme is used with a freeze-and-thaw strategy for a self-consistent polarization of the orbital-optimized wavefunction and the environmental densities with respect to each other.

  1. Consciousness viewed in the framework of brain phase space dynamics, criticality, and the Renormalization Group

    International Nuclear Information System (INIS)

    Werner, Gerhard

    2013-01-01

    The topic of this paper will be addressed in three stages: I will first review currently prominent theoretical conceptualizations of the neurobiology of consciousness and, where appropriate, identify ill-advised and flawed notions in theoretical neuroscience that may impede viewing consciousness as a phenomenon in the physics of brain. In this context, I will also introduce relevant facts that tend not to receive adequate attention in much of the current consciousness discourse. Next, I will review the evidence that accrued in the last decade that identifies the resting brain as being in a state of criticality. In the framework of state phase dynamics of statistical physics, this observational evidence also entails that the resting brain is poised at the brink of a second order phase transition. On this basis, I will in the third stage propose applying the framework of the Renormalization Group to viewing consciousness as a phenomenon in statistical physics. In physics, concepts of phase space transitions and the Renormalization Group are powerful tools for interpreting phenomena involving many scales of length and time in complex systems. The significance of these concepts lies in their accounting for the emergence of different levels of new collective behaviors in complex systems, each level with its distinct macroscopic physics, organization, and laws, as a new pattern of reality. In this framework, I propose to view subjectivity as the symbolic description of the physical brain state of consciousness that emerges as one of the levels of phase transitions of the brain-body-environment system, along the trajectory of Renormalization Group Transformations

  2. Grain interaction effects in polycrystalline Cu

    DEFF Research Database (Denmark)

    Thorning, C.; Somers, Marcel A.J.; Wert, John A.

    2005-01-01

    Crystal orientation maps for a grain in a deformed Cu polycrystal have been analysed with the goal of understanding the effect of grain interactions on orientation subdivision. The polycrystal was incrementally strained in tension to 5, 8, 15 and 25% extension; a crystal orientation map...... was measured after each strain increment. The measurements are represented as rotations from the initial crystal orientation. A coarse domain structure forms in the initial 5% strain increment and persists at higher strains. Crystal rotations for all coarse domains in the grain are consistent with the full...... range of Tailor solutions for axisymmetric strain; grain interactions are not required to account for the coarse domain structure. Special orientation domains extend 20-100 µm into the grain at various locations around its periphery. The special orientation domain morphologies include layers along...

  3. Exploration of conformational changes in lactose permease upon sugar binding and proton transfer through coarse-grained simulations.

    Science.gov (United States)

    Jewel, Yead; Dutta, Prashanta; Liu, Jin

    2017-10-01

    Escherichia coli lactose permease (LacY) actively transports lactose and other galactosides across cell membranes through lactose/H + symport process. Lactose/H + symport is a highly complex process that involves sugar translocation, H + transfer, and large-scale protein conformational changes. The complete picture of lactose/H + symport is largely unclear due to the complexity and multiscale nature of the process. In this work, we develop the force field for sugar molecules compatible with PACE, a hybrid and coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid. After validation, we implement the new force field to investigate the binding of a β-d-galactopyranosyl-1-thio- β-d-galactopyranoside (TDG) molecule to a wild-type LacY. Results show that the local interactions between TDG and LacY at the binding pocket are consistent with the X-ray experiment. Transitions from inward-facing to outward-facing conformations upon TDG binding and protonation of Glu269 have been achieved from ∼5.5 µs simulations. Both the opening of the periplasmic side and closure of the cytoplasmic side of LacY are consistent with double electron-electron resonance and thiol cross-linking experiments. Our analysis suggests that the conformational changes of LacY are a cumulative consequence of interdomain H-bonds breaking at the periplasmic side, interdomain salt-bridge formation at the cytoplasmic side, and the TDG orientational changes during the transition. © 2017 Wiley Periodicals, Inc.

  4. Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory

    Science.gov (United States)

    Richter, Martin; Fingerhut, Benjamin P.

    2017-06-01

    The description of non-Markovian effects imposed by low frequency bath modes poses a persistent challenge for path integral based approaches like the iterative quasi-adiabatic propagator path integral (iQUAPI) method. We present a novel approximate method, termed mask assisted coarse graining of influence coefficients (MACGIC)-iQUAPI, that offers appealing computational savings due to substantial reduction of considered path segments for propagation. The method relies on an efficient path segment merging procedure via an intermediate coarse grained representation of Feynman-Vernon influence coefficients that exploits physical properties of system decoherence. The MACGIC-iQUAPI method allows us to access the regime of biological significant long-time bath memory on the order of hundred propagation time steps while retaining convergence to iQUAPI results. Numerical performance is demonstrated for a set of benchmark problems that cover bath assisted long range electron transfer, the transition from coherent to incoherent dynamics in a prototypical molecular dimer and excitation energy transfer in a 24-state model of the Fenna-Matthews-Olson trimer complex where in all cases excellent agreement with numerically exact reference data is obtained.

  5. Coarse and nano emulsions for effective delivery of the natural pest control agent pulegone for stored grain protection.

    Science.gov (United States)

    Golden, Gilad; Quinn, Elazar; Shaaya, Eli; Kostyukovsky, Moshe; Poverenov, Elena

    2018-04-01

    One of the most significant contributors to the global food crisis is grain loss during storage, mainly caused by pest insects. Currently, there are two main methods used for insect pest control: fumigation and grain protection using contact insecticides. As some chemical insecticides can harm humans and the environment, there is a global tendency to reduce their use by finding alternative eco-friendly approaches. In this study, the natural pest-managing agent pulegone was encapsulated into coarse and nano emulsions. The emulsions were characterized using spectroscopic and microscopic methods and their stability and pulegone release ability were examined. The insecticidal activity of the prepared formulations against two stored product insects, rice weevil (Sitophilus oryzae L.) and red flour beetle (Tribolium castaneum Herbst), was demonstrated. The nano emulsion-based formulation offered significant advantages and provided powerful bioactivity, with high (> 90%) mortality rates for as long as 5 weeks for both insects, whereas coarse emulsions showed high efficacy for only 1 week. The developed pulegone-based nano emulsions could serve as a model for an effective alternative method for pest control. Although pulegone is from a natural source, toxicological studies should be performed before the widespread application of pulegone or pulegone-containing essential oils to dry food products. © 2017 Society of Chemical Industry. © 2017 Society of Chemical Industry.

  6. Renormalization of supersymmetric theories

    International Nuclear Information System (INIS)

    Pierce, D.M.

    1998-06-01

    The author reviews the renormalization of the electroweak sector of the standard model. The derivation also applies to the minimal supersymmetric standard model. He discusses regularization, and the relation between the threshold corrections and the renormalization group equations. He considers the corrections to many precision observables, including M W and sin 2 θ eff . He shows that global fits to the data exclude regions of supersymmetric model parameter space and lead to lower bounds on superpartner masses

  7. Renormalization group analysis of the global properties of a strange attractor

    International Nuclear Information System (INIS)

    Kadanoff, L.P.

    1986-01-01

    This paper considers the circle map at the special point: the one at which there is a trajectory with a golden mean winding number and at which the map just fails to be invertable at one point on the circle. The invariant density of this trajectory has fractal properties. Previous work has suggested that the global behavior of this fractal can be effectively analyzed using a kind of partition function formalism to generate an f versus Σ curve. In this paper the partition function is obtained by using a renormalization group approach

  8. Dynamical symmetry breaking of the electroweak interactions and the renormalization group

    International Nuclear Information System (INIS)

    Hill, C.T.

    1990-08-01

    We discuss dynamical symmetry breaking with an emphasis on the renormalization group as the key tool to obtaining reliable predictions. In particular we discuss the mechanism for breaking the electroweak interactions which relies upon the formation of condensates involving the conventional quarks and leptons. Such a scheme indicates that the top quark is heavy, greater than or of order 200 GeV, and gives further predictions for the Higgs boson mass. We also briefly describe recent attempts to incorporate a 4th generation in a more natural scheme. 13 refs., 3 figs., 1 tab

  9. Dynamical renormalization group approach to relaxation in quantum field theory

    International Nuclear Information System (INIS)

    Boyanovsky, D.; Vega, H.J. de

    2003-01-01

    The real time evolution and relaxation of expectation values of quantum fields and of quantum states are computed as initial value problems by implementing the dynamical renormalization group (DRG). Linear response is invoked to set up the renormalized initial value problem to study the dynamics of the expectation value of quantum fields. The perturbative solution of the equations of motion for the field expectation values of quantum fields as well as the evolution of quantum states features secular terms, namely terms that grow in time and invalidate the perturbative expansion for late times. The DRG provides a consistent framework to resum these secular terms and yields a uniform asymptotic expansion at long times. Several relevant cases are studied in detail, including those of threshold infrared divergences which appear in gauge theories at finite temperature and lead to anomalous relaxation. In these cases the DRG is shown to provide a resummation akin to Bloch-Nordsieck but directly in real time and that goes beyond the scope of Bloch-Nordsieck and Dyson resummations. The nature of the resummation program is discussed in several examples. The DRG provides a framework that is consistent, systematic, and easy to implement to study the non-equilibrium relaxational dynamics directly in real time that does not rely on the concept of quasiparticle widths

  10. Strong-coupling Bose polarons out of equilibrium: Dynamical renormalization-group approach

    Science.gov (United States)

    Grusdt, Fabian; Seetharam, Kushal; Shchadilova, Yulia; Demler, Eugene

    2018-03-01

    When a mobile impurity interacts with a surrounding bath of bosons, it forms a polaron. Numerous methods have been developed to calculate how the energy and the effective mass of the polaron are renormalized by the medium for equilibrium situations. Here, we address the much less studied nonequilibrium regime and investigate how polarons form dynamically in time. To this end, we develop a time-dependent renormalization-group approach which allows calculations of all dynamical properties of the system and takes into account the effects of quantum fluctuations in the polaron cloud. We apply this method to calculate trajectories of polarons following a sudden quench of the impurity-boson interaction strength, revealing how the polaronic cloud around the impurity forms in time. Such trajectories provide additional information about the polaron's properties which are challenging to extract directly from the spectral function measured experimentally using ultracold atoms. At strong couplings, our calculations predict the appearance of trajectories where the impurity wavers back at intermediate times as a result of quantum fluctuations. Our method is applicable to a broader class of nonequilibrium problems. As a check, we also apply it to calculate the spectral function and find good agreement with experimental results. At very strong couplings, we predict that quantum fluctuations lead to the appearance of a dark continuum with strongly suppressed spectral weight at low energies. While our calculations start from an effective Fröhlich Hamiltonian describing impurities in a three-dimensional Bose-Einstein condensate, we also calculate the effects of additional terms in the Hamiltonian beyond the Fröhlich paradigm. We demonstrate that the main effect of these additional terms on the attractive side of a Feshbach resonance is to renormalize the coupling strength of the effective Fröhlich model.

  11. A new algorithm for construction of coarse-grained sites of large biomolecules.

    Science.gov (United States)

    Li, Min; Zhang, John Z H; Xia, Fei

    2016-04-05

    The development of coarse-grained (CG) models for large biomolecules remains a challenge in multiscale simulations, including a rigorous definition of CG representations for them. In this work, we proposed a new stepwise optimization imposed with the boundary-constraint (SOBC) algorithm to construct the CG sites of large biomolecules, based on the s cheme of essential dynamics CG. By means of SOBC, we can rigorously derive the CG representations of biomolecules with less computational cost. The SOBC is particularly efficient for the CG definition of large systems with thousands of residues. The resulted CG sites can be parameterized as a CG model using the normal mode analysis based fluctuation matching method. Through normal mode analysis, the obtained modes of CG model can accurately reflect the functionally related slow motions of biomolecules. The SOBC algorithm can be used for the construction of CG sites of large biomolecules such as F-actin and for the study of mechanical properties of biomaterials. © 2015 Wiley Periodicals, Inc.

  12. Modeling the Self-assembly and Stability of DHPC Micelles using Atomic Resolution and Coarse Grained MD Simulations

    DEFF Research Database (Denmark)

    Kraft, Johan Frederik; Vestergaard, Mikkel; Schiøtt, Birgit

    2012-01-01

    Membrane mimics such as micelles and bicelles are widely used in experiments involving membrane proteins. With the aim of being able to carry out molecular dynamics simulations in environments comparable to experimental conditions, we set out to test the ability of both coarse grained and atomistic...... resolution force fields to model the experimentally observed behavior of the lipid 1,2-dihexanoyl-sn-glycero-3-phosphocholine (DHPC), which is a widely used lipid for biophysical characterization of membrane proteins. It becomes clear from our results that a satisfactory modeling of DHPC aggregates...

  13. Functional renormalization group approach to the Yang-Lee edge singularity

    Energy Technology Data Exchange (ETDEWEB)

    An, X. [Department of Physics, University of Illinois at Chicago,845 W. Taylor St., Chicago, IL 60607 (United States); Mesterházy, D. [Albert Einstein Center for Fundamental Physics, University of Bern,Sidlerstrasse 5, 3012 Bern (Switzerland); Stephanov, M.A. [Department of Physics, University of Illinois at Chicago,845 W. Taylor St., Chicago, IL 60607 (United States)

    2016-07-08

    We determine the scaling properties of the Yang-Lee edge singularity as described by a one-component scalar field theory with imaginary cubic coupling, using the nonperturbative functional renormalization group in 3≤d≤6 Euclidean dimensions. We find very good agreement with high-temperature series data in d=3 dimensions and compare our results to recent estimates of critical exponents obtained with the four-loop ϵ=6−d expansion and the conformal bootstrap. The relevance of operator insertions at the corresponding fixed point of the RG β functions is discussed and we estimate the error associated with O(∂{sup 4}) truncations of the scale-dependent effective action.

  14. Renormalization group running of fermion observables in an extended non-supersymmetric SO(10) model

    Energy Technology Data Exchange (ETDEWEB)

    Meloni, Davide [Dipartimento di Matematica e Fisica, Università di Roma Tre,Via della Vasca Navale 84, 00146 Rome (Italy); Ohlsson, Tommy; Riad, Stella [Department of Physics, School of Engineering Sciences,KTH Royal Institute of Technology - AlbaNova University Center,Roslagstullsbacken 21, 106 91 Stockholm (Sweden)

    2017-03-08

    We investigate the renormalization group evolution of fermion masses, mixings and quartic scalar Higgs self-couplings in an extended non-supersymmetric SO(10) model, where the Higgs sector contains the 10{sub H}, 120{sub H}, and 126{sub H} representations. The group SO(10) is spontaneously broken at the GUT scale to the Pati-Salam group and subsequently to the Standard Model (SM) at an intermediate scale M{sub I}. We explicitly take into account the effects of the change of gauge groups in the evolution. In particular, we derive the renormalization group equations for the different Yukawa couplings. We find that the computed physical fermion observables can be successfully matched to the experimental measured values at the electroweak scale. Using the same Yukawa couplings at the GUT scale, the measured values of the fermion observables cannot be reproduced with a SM-like evolution, leading to differences in the numerical values up to around 80%. Furthermore, a similar evolution can be performed for a minimal SO(10) model, where the Higgs sector consists of the 10{sub H} and 126{sub H} representations only, showing an equally good potential to describe the low-energy fermion observables. Finally, for both the extended and the minimal SO(10) models, we present predictions for the three Dirac and Majorana CP-violating phases as well as three effective neutrino mass parameters.

  15. A unified effective-field renormalization-group framework approach for the quenched diluted Ising models

    Science.gov (United States)

    de Albuquerque, Douglas F.; Fittipaldi, I. P.

    1994-05-01

    A unified effective-field renormalization-group framework (EFRG) for both quenched bond- and site-diluted Ising models is herein developed by extending recent works. The method, as in the previous works, follows up the same strategy of the mean-field renormalization-group scheme (MFRG), and is achieved by introducing an alternative way for constructing classical effective-field equations of state, based on rigorous Ising spin identities. The concentration dependence of the critical temperature, Tc(p), and the critical concentrations of magnetic atoms, pc, at which the transition temperature goes to zero, are evaluated for several two- and three-dimensional lattice structures. The obtained values of Tc and pc and the resulting phase diagrams for both bond and site cases are much more accurate than those estimated by the standard MFRG approach. Although preserving the same level of simplicity as the MFRG, it is shown that the present EFRG method, even by considering its simplest size-cluster version, provides results that correctly distinguishes those lattices that have the same coordination number, but differ in dimensionality or geometry.

  16. Non-ladder extended renormalization group analysis of the dynamical chiral symmetry breaking

    Energy Technology Data Exchange (ETDEWEB)

    Aoki, Ken-Ichi; Takagi, Kaoru; Terao, Haruhiko; Tomoyose, Masashi [Kanazawa Univ., Inst. for Theoretical Physics, Kanazawa, Ishikawa (Japan)

    2000-04-01

    The order parameters of dynamical chiral symmetry breaking in QCD, the dynamical mass of quarks and the chiral condensates, are evaluated by numerically solving the non-perturbative renormalization group (NPRG) equations. We employ an approximation scheme beyond 'the ladder', that is, beyond the (improved) ladder Schwinger-Dyson equations. The chiral condensates are enhanced in comparison with the ladder approximation, which is phenomenologically favorable. The gauge dependence of the order parameters is reduced significantly in this scheme. (author)

  17. Non-ladder extended renormalization group analysis of the dynamical chiral symmetry breaking

    International Nuclear Information System (INIS)

    Aoki, Ken-Ichi; Takagi, Kaoru; Terao, Haruhiko; Tomoyose, Masashi

    2000-01-01

    The order parameters of dynamical chiral symmetry breaking in QCD, the dynamical mass of quarks and the chiral condensates, are evaluated by numerically solving the non-perturbative renormalization group (NPRG) equations. We employ an approximation scheme beyond 'the ladder', that is, beyond the (improved) ladder Schwinger-Dyson equations. The chiral condensates are enhanced in comparison with the ladder approximation, which is phenomenologically favorable. The gauge dependence of the order parameters is reduced significantly in this scheme. (author)

  18. Renormalization-group study of superfluidity and phase separation of helium mixtures immersed in a disordered porous medium

    International Nuclear Information System (INIS)

    Lopatnikova, A.; Berker, A.N.

    1997-01-01

    Superfluidity and phase separation in 3 He- 4 He mixtures immersed in aerogel are studied by renormalization-group theory. The quenched disorder imposed by aerogel, both at the atomic level and at the geometric level, is included. The calculation is conducted via the coupled renormalization-group mappings, near and away from aerogel, of the quenched probability distributions of random interactions. Random-bond effects on the onset of superfluidity and random-field effects on superfluid-superfluid phase separation are seen. The quenched randomness causes the λ line of second-order phase transitions of superfluidity onset to reach zero temperature, in agreement with general predictions and experiments. The effects of the atomic and geometric randomness of aerogel are investigated separately and jointly. copyright 1997 The American Physical Society

  19. Numerical investigation of renormalization group equations in a model of vector field advected by anisotropic stochastic environment

    International Nuclear Information System (INIS)

    Busa, J.; Ajryan, Eh.A.; Jurcisinova, E.; Jurcisin, M.; Remecky, R.

    2009-01-01

    Using the field-theoretic renormalization group, the influence of strong uniaxial small-scale anisotropy on the stability of inertial-range scaling regimes in a model of passive transverse vector field advected by an incompressible turbulent flow is investigated. The velocity field is taken to have a Gaussian statistics with zero mean and defined noise with finite time correlations. It is shown that the inertial-range scaling regimes are given by the existence of infrared stable fixed points of the corresponding renormalization group equations with some angle integrals. The analysis of integrals is given. The problem is solved numerically and the borderline spatial dimension d e (1,3] below which the stability of the scaling regime is not present is found as a function of anisotropy parameters

  20. Renormalization-group theory of spinodal decomposition

    International Nuclear Information System (INIS)

    Mazenko, G.F.; Valls, O.T.; Zhang, F.C.

    1985-01-01

    Renormalization-group (RG) methods developed previously for the study of the growth of order in unstable systems are extended to treat the spinodal decomposition of the two-dimensional spin-exchange kinetic Ising model. The conservation of the order parameter and fixed-length sum rule are properly preserved in the theory. Various correlation functions in both coordinate and momentum space are calculated as functions of time. The scaling function for the structure factor is extracted. We compare our results with direct Monte Carlo (MC) simulations and find them in good agreement. The time rescaling parameter entering the RG analysis is temperature dependent, as was determined in previous work through a RG analysis of MC simulations. The results exhibit a long-time logarithmic growth law for the typical domain size, both analytically and numerically. In the time region where MC simulations have previously been performed, the logarithmic growth law can be fitted to a power law with an effective exponent. This exponent is found to be in excellent agreement with the result of MC simulations. The logarithmic growth law agrees with a physical model of interfacial motion which involves an interplay between the local curvature and an activated jump across the interface

  1. Non-perturbative quark mass renormalization

    CERN Document Server

    Capitani, S.; Luescher, M.; Sint, S.; Sommer, R.; Weisz, P.; Wittig, H.

    1998-01-01

    We show that the renormalization factor relating the renormalization group invariant quark masses to the bare quark masses computed in lattice QCD can be determined non-perturbatively. The calculation is based on an extension of a finite-size technique previously employed to compute the running coupling in quenched QCD. As a by-product we obtain the $\\Lambda$--parameter in this theory with completely controlled errors.

  2. Renormalization in few body nuclear physics

    Energy Technology Data Exchange (ETDEWEB)

    Tomio, L.; Biswas, R. [Instituto de Fisica Teorica, UNESP, 01405-900 Sao Paulo (Brazil); Delfino, A. [Instituto de Fisica, Universidade Federal Fluminenese, Niteroi (Brazil); Frederico, T. [Instituto Tecnologico de Aeronautica, CTA 12228-900 Sao Jose dos Campos (Brazil)

    2001-09-01

    Full text: Renormalized fixed-point Hamiltonians are formulated for systems described by interactions that originally contain point-like singularities (as the Dirac delta and/or its derivatives). The approach was developed considering a renormalization scheme for a few-nucleon interaction, that relies on a subtracted T-matrix equation. The fixed-point Hamiltonian contains the renormalized coefficients/operators that carry the physical information of the quantum mechanical system, as well as all the necessary counterterms that make finite the scattering amplitude. It is also behind the renormalization group invariance of quantum mechanics. The renormalization procedure, via subtracted kernel, was first applied to the one-pion-exchange potential supplemented by contact interactions. The singlet and triplet scattering lengths are given to fix the renormalized strengths of the contact interactions. Considering only one scaling parameter, the results that were obtained show an overall very good agreement with neutron-proton data, particularly for the observables related to the triplet channel. In this example, we noticed that the mixing parameter of the {sup 3}S{sub l} -{sup 3} D{sub 1} states is the most sensible observable related to the renormalization scale. The above approach, where the nonrelativistic scattering equation with singular interaction is renormalized through a subtraction procedure at a given energy scale, lead us to propose a scheme to formulate renormalized (fixed- point) Hamiltonians in quantum mechanics. We illustrate the numerical diagonalization of the regularized form of the fixed-point Hamiltonian for a two-body system with a Yukawa plus a Dirac-delta interaction. The eigenvalues for the system are shown to be stable in the infinite momentum cutoff. In another example, we also derive the explicit form of the renormalized potential for an example of four-term singular bare interaction. Application of this renormalization scheme to three

  3. Renormalization in few body nuclear physics

    International Nuclear Information System (INIS)

    Tomio, L.; Biswas, R.; Delfino, A.; Frederico, T.

    2001-01-01

    Full text: Renormalized fixed-point Hamiltonians are formulated for systems described by interactions that originally contain point-like singularities (as the Dirac delta and/or its derivatives). The approach was developed considering a renormalization scheme for a few-nucleon interaction, that relies on a subtracted T-matrix equation. The fixed-point Hamiltonian contains the renormalized coefficients/operators that carry the physical information of the quantum mechanical system, as well as all the necessary counterterms that make finite the scattering amplitude. It is also behind the renormalization group invariance of quantum mechanics. The renormalization procedure, via subtracted kernel, was first applied to the one-pion-exchange potential supplemented by contact interactions. The singlet and triplet scattering lengths are given to fix the renormalized strengths of the contact interactions. Considering only one scaling parameter, the results that were obtained show an overall very good agreement with neutron-proton data, particularly for the observables related to the triplet channel. In this example, we noticed that the mixing parameter of the 3 S l - 3 D 1 states is the most sensible observable related to the renormalization scale. The above approach, where the nonrelativistic scattering equation with singular interaction is renormalized through a subtraction procedure at a given energy scale, lead us to propose a scheme to formulate renormalized (fixed- point) Hamiltonians in quantum mechanics. We illustrate the numerical diagonalization of the regularized form of the fixed-point Hamiltonian for a two-body system with a Yukawa plus a Dirac-delta interaction. The eigenvalues for the system are shown to be stable in the infinite momentum cutoff. In another example, we also derive the explicit form of the renormalized potential for an example of four-term singular bare interaction. Application of this renormalization scheme to three-body halo nuclei is also

  4. Representing the Marginal Stability of Peptides in Coarse Grained Models

    Science.gov (United States)

    Sayar, Mehmet; Dalgicdir, Cahit; Ramezanghorbani, Farhad

    Tertiary structure of proteins is only marginally stable; such that the folded structure is separated from local minima by as little as 10 kcal/mol. In particular for intrinsically disordered peptides, this marginal stability is key to understanding their complex behavior. Bottom-up coarse grained (CG) models for proteins/peptides which rely on structural and/or thermodynamic reference data from experiments or all atom simulations inherently focus on the equilibrium structure and fail to capture the conformational dynamics of the molecule. In this study, we present a CG model for a synthetic peptide, LK, which successfully captures the conformational flexibility of the molecule in different environments. LK peptide is composed of leucine and lysine residues and displays a stark conformational transition from a degenerate conformation in dilute solution to a fully stable alpha-helix at macroscopic and molecular interfaces. In this study we demonstrate that by carefully combining atomistic references from both the unfolded and folded states, one can create a CG model that can represent not only the folded state, but also the conformational transitions that the peptide exhibits in response to changes in the environment. M. Sayar thanks TÜBİTAK (Grant No. 212T184) and TÜBA Distinguished Young Scientist Award (2012 awardee) for financial support.

  5. Simple renormalization group method for calculating geometrical and other equations of states

    International Nuclear Information System (INIS)

    Tsallis, C.; Schwaccheim, G.; Coniglio, A.

    1984-01-01

    A real space renormalization group procedure to calculate geometrical and thermal equations of states for the entire range of values of the external parameters is described. Its use is as simple as a Mean Field Approximation; however, it yields non trivial results and can be systematically improved. Such a procedure is illustrated by calculating, for all bond concentrations, the site mass density for the complete and the backbone percolating infinite clusters in square lattice: the results are quite satisfactory. (Author) [pt

  6. Renormalization group-theoretic approach to electron localization in disordered systems

    International Nuclear Information System (INIS)

    Kumar, N.; Heinrichs, J.

    1977-06-01

    The localization problem for the Anderson tight-binding model with site-diagonal (gaussian) disorder is studied, using a previously established analogy between this problem and the statistical mechanics of a zero-component classical field. The equivalent free-energy functional turns out to have complex coefficients in the bilinear terms but involves a real repulsive quartic interaction. The averaged one-electron propagator corresponds to the two-point correlation function for the equivalent statistical problem and the critical point gives the mobility edge, which is identified with the (real) fixed point energy of the associated renormalization group. Since for convergence reasons the conventional perturbative treatment of Wilson's formula is invalid, it is resorted to a non-perturbative approach which leads to a physical fixed point corresponding to a repulsive quartic interaction. The results for the mobility edge in three dimensions and for the critical disorder for an Anderson transition in two dimensions agree well with previous detailed predictions. The critical indices describing the approach of the transition at the mobility edge of various physical quantities, within the epsilon-expansion are also discussed. The more general problem where both diagonal and off-diagonal disorder is present in the Anderson hamiltonian is considered. In this case it is shown that the Hamilton function for the equivalent zero-component classical field model involves an additional biquadratic exchange term. From a simple generalization of Wilson's recursion relation and its non-perturbative solution explicit expressions for the mobility edges for weak diagonal and off-diagonal disorder in two and three dimensions are obtained. Our treatment casts doubts on the validity of recent conclusions about electron localization based on the renormalization group study of the nm-component spin model

  7. An extended approach for computing the critical properties in the two-and three-dimensional lattices within the effective-field renormalization group method

    Science.gov (United States)

    de Albuquerque, Douglas F.; Santos-Silva, Edimilson; Moreno, N. O.

    2009-10-01

    In this letter we employing the effective-field renormalization group (EFRG) to study the Ising model with nearest neighbors to obtain the reduced critical temperature and exponents ν for bi- and three-dimensional lattices by increasing cluster scheme by extending recent works. The technique follows up the same strategy of the mean field renormalization group (MFRG) by introducing an alternative way for constructing classical effective-field equations of state takes on rigorous Ising spin identities.

  8. An extended approach for computing the critical properties in the two-and three-dimensional lattices within the effective-field renormalization group method

    Energy Technology Data Exchange (ETDEWEB)

    Albuquerque, Douglas F. de [Departamento de Matematica, Universidade Federal de Sergipe, 49100-000 Sao Cristovao, SE (Brazil)], E-mail: douglas@ufs.br; Santos-Silva, Edimilson [Departamento de Matematica, Universidade Federal de Sergipe, 49100-000 Sao Cristovao, SE (Brazil); Moreno, N.O. [Departamento de Fisica, Universidade Federal de Sergipe, 49100-000 Sao Cristovao, SE (Brazil)

    2009-10-15

    In this letter we employing the effective-field renormalization group (EFRG) to study the Ising model with nearest neighbors to obtain the reduced critical temperature and exponents {nu} for bi- and three-dimensional lattices by increasing cluster scheme by extending recent works. The technique follows up the same strategy of the mean field renormalization group (MFRG) by introducing an alternative way for constructing classical effective-field equations of state takes on rigorous Ising spin identities.

  9. An extended approach for computing the critical properties in the two-and three-dimensional lattices within the effective-field renormalization group method

    International Nuclear Information System (INIS)

    Albuquerque, Douglas F. de; Santos-Silva, Edimilson; Moreno, N.O.

    2009-01-01

    In this letter we employing the effective-field renormalization group (EFRG) to study the Ising model with nearest neighbors to obtain the reduced critical temperature and exponents ν for bi- and three-dimensional lattices by increasing cluster scheme by extending recent works. The technique follows up the same strategy of the mean field renormalization group (MFRG) by introducing an alternative way for constructing classical effective-field equations of state takes on rigorous Ising spin identities.

  10. The grain-size lineup: A test of a novel eyewitness identification procedure.

    Science.gov (United States)

    Horry, Ruth; Brewer, Neil; Weber, Nathan

    2016-04-01

    When making a memorial judgment, respondents can regulate their accuracy by adjusting the precision, or grain size, of their responses. In many circumstances, coarse-grained responses are less informative, but more likely to be accurate, than fine-grained responses. This study describes a novel eyewitness identification procedure, the grain-size lineup, in which participants eliminated any number of individuals from the lineup, creating a choice set of variable size. A decision was considered to be fine-grained if no more than 1 individual was left in the choice set or coarse-grained if more than 1 individual was left in the choice set. Participants (N = 384) watched 2 high-quality or low-quality videotaped mock crimes and then completed 4 standard simultaneous lineups or 4 grain-size lineups (2 target-present and 2 target-absent). There was some evidence of strategic regulation of grain size, as the most difficult lineup was associated with a greater proportion of coarse-grained responses than the other lineups. However, the grain-size lineup did not outperform the standard simultaneous lineup. Fine-grained suspect identifications were no more diagnostic than suspect identifications from standard lineups, whereas coarse-grained suspect identifications carried little probative value. Participants were generally reluctant to provide coarse-grained responses, which may have hampered the utility of the procedure. For a grain-size approach to be useful, participants may need to be trained or instructed to use the coarse-grained option effectively. (c) 2016 APA, all rights reserved).

  11. Mutual information, neural networks and the renormalization group

    Science.gov (United States)

    Koch-Janusz, Maciej; Ringel, Zohar

    2018-06-01

    Physical systems differing in their microscopic details often display strikingly similar behaviour when probed at macroscopic scales. Those universal properties, largely determining their physical characteristics, are revealed by the powerful renormalization group (RG) procedure, which systematically retains `slow' degrees of freedom and integrates out the rest. However, the important degrees of freedom may be difficult to identify. Here we demonstrate a machine-learning algorithm capable of identifying the relevant degrees of freedom and executing RG steps iteratively without any prior knowledge about the system. We introduce an artificial neural network based on a model-independent, information-theoretic characterization of a real-space RG procedure, which performs this task. We apply the algorithm to classical statistical physics problems in one and two dimensions. We demonstrate RG flow and extract the Ising critical exponent. Our results demonstrate that machine-learning techniques can extract abstract physical concepts and consequently become an integral part of theory- and model-building.

  12. Higgs boson, renormalization group, and naturalness in cosmology

    International Nuclear Information System (INIS)

    Barvinsky, A.O.; Kamenshchik, A.Yu.; Kiefer, C.; Starobinsky, A.A.; Steinwachs, C.F.

    2012-01-01

    We consider the renormalization group improvement in the theory of the Standard Model (SM) Higgs boson playing the role of an inflaton with a strong non-minimal coupling to gravity. At the one-loop level with the running of constants taken into account, it leads to a range of the Higgs mass that is entirely determined by the lower WMAP bound on the cosmic microwave background (CMB) spectral index. We find that the SM phenomenology is sensitive to current cosmological data, which suggests to perform more precise CMB measurements as a SM test complementary to the LHC program. By using the concept of a field-dependent cutoff, we show the naturalness of the gradient and curvature expansion in this model within the conventional perturbation theory range of the SM. We also discuss the relation of these results to two-loop calculations and the limitations of the latter caused by parametrization and gauge dependence problems. (orig.)

  13. Statistical symmetry restoration in fully developed turbulence: Renormalization group analysis of two models

    Science.gov (United States)

    Antonov, N. V.; Gulitskiy, N. M.; Kostenko, M. M.; Malyshev, A. V.

    2018-03-01

    In this paper we consider the model of incompressible fluid described by the stochastic Navier-Stokes equation with finite correlation time of a random force. Inertial-range asymptotic behavior of fully developed turbulence is studied by means of the field theoretic renormalization group within the one-loop approximation. It is corroborated that regardless of the values of model parameters and initial data the inertial-range behavior of the model is described by the limiting case of vanishing correlation time. This indicates that the Galilean symmetry of the model violated by the "colored" random force is restored in the inertial range. This regime corresponds to the only nontrivial fixed point of the renormalization group equation. The stability of this point depends on the relation between the exponents in the energy spectrum E ∝k1 -y and the dispersion law ω ∝k2 -η . The second analyzed problem is the passive advection of a scalar field by this velocity ensemble. Correlation functions of the scalar field exhibit anomalous scaling behavior in the inertial-convective range. We demonstrate that in accordance with Kolmogorov's hypothesis of the local symmetry restoration the main contribution to the operator product expansion is given by the isotropic operator, while anisotropic terms should be considered only as corrections.

  14. Renormalization group analysis of B →π form factors with B -meson light-cone sum rules

    Science.gov (United States)

    Shen, Yue-Long; Wei, Yan-Bing; Lü, Cai-Dian

    2018-03-01

    Within the framework of the B -meson light-cone sum rules, we review the calculation of radiative corrections to the three B →π transition form factors at leading power in Λ /mb. To resum large logarithmic terms, we perform the complete renormalization group evolution of the correlation function. We employ the integral transformation which diagonalizes evolution equations of the jet function and the B -meson light-cone distribution amplitude to solve these evolution equations and obtain renormalization group improved sum rules for the B →π form factors. Results of the form factors are extrapolated to the whole physical q2 region and are compared with that of other approaches. The effect of B -meson three-particle light-cone distribution amplitudes, which will contribute to the form factors at next-to-leading power in Λ /mb at tree level, is not considered in this paper.

  15. A functional renormalization group application to the scanning tunneling microscopy experiment

    Directory of Open Access Journals (Sweden)

    José Juan Ramos Cárdenas

    2015-12-01

    Full Text Available We present a study of a system composed of a scanning tunneling microscope (STM tip coupled to an absorbed impurity on a host surface using the functional renormalization group (FRG. We include the effect of the STM tip as a correction to the self-energy in addition to the usual contribution of the host surface in the wide band limit. We calculate the differential conductance curves at two different lateral distances from the quantum impurity and find good qualitative agreement with STM experiments where the differential conductance curves evolve from an antiresonance to a Lorentzian shape.

  16. A hierarchical coarse-grained (all-atom to all residue) approach to peptides (P1, P2) binding with a graphene sheet

    Science.gov (United States)

    Pandey, Ras; Kuang, Zhifeng; Farmer, Barry; Kim, Sang; Naik, Rajesh

    2012-02-01

    Recently, Kim et al. [1] have found that peptides P1: HSSYWYAFNNKT and P2: EPLQLKM bind selectively to graphene surfaces and edges respectively which are critical in modulating both the mechanical as well as electronic transport properties of graphene. Such distinctions in binding sites (edge versus surface) observed in electron micrographs were verified by computer simulation by an all-atomic model that captures the pi-pi bonding. We propose a hierarchical approach that involves input from the all-atom Molecular Dynamics (MD) study (with atomistic detail) into a coarse-grained Monte Carlo simulation to extend this study further to a larger scale. The binding energy of a free amino acid with the graphene sheet from all-atom simulation is used in the interaction parameter for the coarse-grained approach. Peptide chain executes its stochastic motion with the Metropolis algorithm. We investigate a number of local and global physical quantities and find that peptide P1 is likely to bind more strongly to graphene sheet than P2 and that it is anchored by three residues ^4Y^5W^6Y. [1] S.N. Kim et al J. Am. Chem. Soc. 133, 14480 (2011).

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

    Science.gov (United States)

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

    2017-03-01

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

  18. c-function and central charge of the sine-Gordon model from the non-perturbative renormalization group flow

    Directory of Open Access Journals (Sweden)

    V. Bacsó

    2015-12-01

    Full Text Available In this paper we study the c-function of the sine-Gordon model taking explicitly into account the periodicity of the interaction potential. The integration of the c-function along trajectories of the non-perturbative renormalization group flow gives access to the central charges of the model in the fixed points. The results at vanishing frequency β2, where the periodicity does not play a role, are retrieved and the independence on the cutoff regulator for small frequencies is discussed. Our findings show that the central charge obtained integrating the trajectories starting from the repulsive low-frequencies fixed points (β2<8π to the infra-red limit is in good quantitative agreement with the expected Δc=1 result. The behavior of the c-function in the other parts of the flow diagram is also discussed. Finally, we point out that including also higher harmonics in the renormalization group treatment at the level of local potential approximation is not sufficient to give reasonable results, even if the periodicity is taken into account. Rather, incorporating the wave-function renormalization (i.e. going beyond local potential approximation is crucial to get sensible results even when a single frequency is used.

  19. A renormalized -group attempt to obtain the exact transition line of the square - lattice bond - dilute Ising model

    International Nuclear Information System (INIS)

    Tsallis, C.; Levy, S.V.F.

    1979-05-01

    Two different renormalization-group approaches are used to determine approximate solutions for the paramagnetic-ferromagnetic transition line of the square-lattice bond-dilute first-neighbour-interaction Ising model. (Author) [pt

  20. Modification of the Surface Topography and Composition of Ultrafine and Coarse Grained Titanium by Chemical Etching.

    Science.gov (United States)

    Nazarov, Denis V; Zemtsova, Elena G; Solokhin, Alexandr Yu; Valiev, Ruslan Z; Smirnov, Vladimir M

    2017-01-13

    In this study, we present the detailed investigation of the influence of the etching medium (acidic or basic Piranha solutions) and the etching time on the morphology and surface relief of ultrafine grained (UFG) and coarse grained (CG) titanium. The surface relief and morphology have been studied by means of scanning electron microscopy (SEM), atomic force microscopy (AFM), and the spectral ellipsometry. The composition of the samples has been determined by X-ray fluorescence analysis (XRF) and X-ray Photoelectron Spectroscopy (XPS). Significant difference in the etching behavior of UFG and CG titanium has been found. UFG titanium exhibits higher etching activity independently of the etching medium. Formed structures possess higher homogeneity. The variation of the etching medium and time leads to micro-, nano-, or hierarchical micro/nanostructures on the surface. Significant difference has been found between surface composition for UFG titanium etched in basic and acidic Piranha solution. Based on the experimental data, the possible reasons and mechanisms are considered for the formation of nano- and microstructures. The prospects of etched UFG titanium as the material for implants are discussed.

  1. Algorithm for simulation of quantum many-body dynamics using dynamical coarse-graining

    International Nuclear Information System (INIS)

    Khasin, M.; Kosloff, R.

    2010-01-01

    An algorithm for simulation of quantum many-body dynamics having su(2) spectrum-generating algebra is developed. The algorithm is based on the idea of dynamical coarse-graining. The original unitary dynamics of the target observables--the elements of the spectrum-generating algebra--is simulated by a surrogate open-system dynamics, which can be interpreted as weak measurement of the target observables, performed on the evolving system. The open-system state can be represented by a mixture of pure states, localized in the phase space. The localization reduces the scaling of the computational resources with the Hilbert-space dimension n by factor n 3/2 (ln n) -1 compared to conventional sparse-matrix methods. The guidelines for the choice of parameters for the simulation are presented and the scaling of the computational resources with the Hilbert-space dimension of the system is estimated. The algorithm is applied to the simulation of the dynamics of systems of 2x10 4 and 2x10 6 cold atoms in a double-well trap, described by the two-site Bose-Hubbard model.

  2. The attachment of α -synuclein to a fiber: A coarse-grain approach

    Science.gov (United States)

    Ilie, Ioana M.; den Otter, Wouter K.; Briels, Wim J.

    2017-03-01

    We present simulations of the amyloidogenic core of α-synuclein, the protein causing Parkinson's disease, as a short chain of coarse-grain patchy particles. Each particle represents a sequence of about a dozen amino acids. The fluctuating secondary structure of this intrinsically disordered protein is modelled by dynamic variations of the shape and interaction characteristics of the patchy particles, ranging from spherical with weak isotropic attractions for the disordered state to spherocylindrical with strong directional interactions for a β-sheet. Flexible linkers between the particles enable sampling of the tertiary structure. This novel model is applied here to study the growth of an amyloid fibril, by calculating the free energy profile of a protein attaching to the end of a fibril. The simulation results suggest that the attaching protein readily becomes trapped in a mis-folded state, thereby inhibiting further growth of the fibril until the protein has readjusted to conform to the fibril structure, in line with experimental findings and previous simulations on small fragments of other proteins.

  3. Dimensional regularization and renormalization of Coulomb gauge quantum electrodynamics

    International Nuclear Information System (INIS)

    Heckathorn, D.

    1979-01-01

    Quantum electrodynamics is renormalized in the Coulomb gauge with covariant counter terms and without momentum-dependent wave-function renormalization constants. It is shown how to dimensionally regularize non-covariant integrals occurring in this guage, and prove that the 'minimal' subtraction prescription excludes non-covariant counter terms. Motivated by the need for a renormalized Coulomb gauge formalism in certain practical calculations, the author introduces a convenient prescription with physical parameters. The renormalization group equations for the Coulomb gauge are derived. (Auth.)

  4. Impacts into Coarse-Grained Spheres at Moderate Impact Velocities: Implications for Cratering on Asteroids and Planets

    Science.gov (United States)

    Barnouin, Olivier S.; Daly, R. Terik; Cintala, Mark J.; Crawford, David A.

    2018-01-01

    The surfaces of many planets and asteroids contain coarsely fragmental material generated by impacts or other geologic processes. The presence of such pre-existing structures may affect subsequent impacts, particularly when the width of the shock is comparable to or smaller than the size of pre-existing structures. Reasonable theoretical predictions and low speed (<300m/s) impact experiments suggest that in such targets the cratering process should be highly dissipative, which would reduce cratering efficiencies and cause a rapid decay in ejection velocity as a function of distance from the impact point. In this study, we assess whether these results apply at higher impact speeds between 0.5 and 2.5 km s-1. This study shows little change in cratering efficiency when 3.18 mm diameter glass beads are launched into targets composed of these same beads. These impacts are very efficient, and ejection velocity decays slowly as function of distance from the impact point. This slow decay in ejection velocity probably indicates a correspondingly slow decay of the shock stresses. However, these experiments reveal that initial interactions between projectile and target strongly influence the cratering process and lead to asymmetries in crater shape and ejection angles, as well as significant variations in ejection velocity at a given launch position. Such effects of asymmetric coupling could be further enhanced by heterogeneity in the initial distribution of grains in the target and by mechanical collisions between grains. These experiments help to explain why so few craters are seen on the rubble-pile asteroid Itokawa: impacts into its coarsely fragmental surface by projectiles comparable to or smaller than the size of these fragments likely yield craters that are not easily recognizable.

  5. Exploring excited eigenstates of many-body systems using the functional renormalization group

    Science.gov (United States)

    Klöckner, Christian; Kennes, Dante Marvin; Karrasch, Christoph

    2018-05-01

    We introduce approximate, functional renormalization group based schemes to obtain correlation functions in pure excited eigenstates of large fermionic many-body systems at arbitrary energies. The algorithms are thoroughly benchmarked and their strengths and shortcomings are documented using a one-dimensional interacting tight-binding chain as a prototypical testbed. We study two "toy applications" from the world of Luttinger liquid physics: the survival of power laws in lowly excited states as well as the spectral function of high-energy "block" excitations, which feature several single-particle Fermi edges.

  6. Bogolyubov renormalization group and symmetry of solution in mathematical physics

    International Nuclear Information System (INIS)

    Shirkov, D.V.; Kovalev, V.F.

    2000-01-01

    Evolution of the concept known in the theoretical physics as the Renormalization Group (RG) is presented. The corresponding symmetry, that has been first introduced in QFT in mid-fifties, is a continuous symmetry of a solution with respect to transformation involving parameters (e.g., of boundary condition) specifying some particular solution. After short detour into Wilson's discrete semi-group, we follow the expansion of QFT RG and argue that the underlying transformation, being considered as a reparametrization one, is closely related to the self-similarity property. It can be treated as its generalization, the Functional Self-similarity (FS). Then, we review the essential progress during the last decade of the FS concept in application to boundary value problem formulated in terms of differential equations. A summary of a regular approach recently devised for discovering the RG = FS symmetries with the help of the modern Lie group analysis and some of its applications are given. As a main physical illustration, we give application of a new approach to solution for a problem of self-focusing laser beam in a nonlinear medium

  7. Point transformations and renormalization in the unitary gauge. III. Renormalization effects

    International Nuclear Information System (INIS)

    Sherry, T.N.

    1976-06-01

    An analysis of two simple gauge theory models is continued using point transformations rather than gauge transformations. The renormalization constants are examined directly in two gauges, the renormalization (Landau) and unitary gauges. The result is that the individual coupling constant renormalizations are identical when calculated in each of the above two gauges, although the wave-function and proper vertex renormalizations differ

  8. A Coarse-Grained Molecular Dynamics Study of DLPC, DMPC, DPPC, and DSPC Mixtures in Aqueous Solution

    Directory of Open Access Journals (Sweden)

    Roghayeh Abedi Karjiban

    2013-01-01

    Full Text Available The structural and dynamics properties of the bilayer comprising 128 molecules of dipalmitoylphosphatidylcholine (DPPC, dilauroylphosphatidylcholine (DLPC, dimyristoylphosphatidylcholine (DMPC, and distearoylphosphatidylcholine (DSPC in water were investigated using a coarse-grained molecular dynamics (CG-MD simulation technique. The model mixture system was simulated at 298 K under semi-isotropic pressure conditions. The aggregation was initiated from the random configurations followed by the formation of a bilayer over a period of 500 ns. The calculated values of the area per lipid, thickness, and lateral diffusion for the mixed model were different from when a single lipid was used. Our results confirmed that the chain length of the lipid molecules strongly affects the phospholipid bilayer’s physical properties.

  9. Transferable coarse-grained model for perfluorosulfonic acid polymer membranes

    Science.gov (United States)

    Kuo, An-Tsung; Okazaki, Susumu; Shinoda, Wataru

    2017-09-01

    Perfluorosulfonic acid (PFSA) polymer membranes are widely used as proton exchange membranes. Because the structure of the aqueous domain within the PFSA membrane is expected to directly influence proton conductance, many coarse-grained (CG) simulation studies have been performed to investigate the membrane morphology; these studies mostly used phenomenological models, such as dissipative particle dynamics. However, a chemically accurate CG model is required to investigate the morphology in realistic membranes and to provide a concrete molecular design. Here, we attempt to construct a predictive CG model for the structure and morphology of PFSA membranes that is compatible with the Sinoda-DeVane-Klein (SDK) CG water model [Shinoda et al., Mol. Simul. 33, 27 (2007)]. First, we extended the parameter set for the SDK CG force field to examine a hydrated PFSA membrane based on thermodynamic and structural data from experiments and all-atom (AA) molecular dynamics (MD) simulations. However, a noticeable degradation of the morphology motivated us to improve the structural properties by using the iterative Boltzmann inversion (IBI) approach. Thus, we explored a possible combination of the SDK and IBI approaches to describe the nonbonded interaction. The hybrid SDK/IBI model improved the structural issues of SDK, showing a better agreement with AA-MD in the radial distribution functions. The hybrid SDK/IBI model was determined to reasonably reproduce both the thermodynamic and structural properties of the PFSA membrane for all examined water contents. In addition, the model demonstrated good transferability and has considerable potential for application to realistic long-chained PFSA membranes.

  10. Renormalization group equation and scaling solutions for f(R) gravity in exponential parametrization

    International Nuclear Information System (INIS)

    Ohta, Nobuyoshi; Percacci, Roberto; Vacca, Gian Paolo

    2016-01-01

    We employ the exponential parametrization of the metric and a ''physical'' gauge fixing procedure to write a functional flow equation for the gravitational effective average action in an f(R) truncation. The background metric is a four-sphere and the coarse-graining procedure contains three free parameters. We look for scaling solutions, i.e. non-Gaussian fixed points for the function f. For a discrete set of values of the parameters, we find simple global solutions of quadratic polynomial form. For other values, global solutions can be found numerically. Such solutions can be extended in certain regions of parameter space and have two relevant directions. We discuss the merits and the shortcomings of this procedure. (orig.)

  11. Sigma models and renormalization of string loops

    International Nuclear Information System (INIS)

    Tseytlin, A.A.

    1989-05-01

    An extension of the ''σ-model β-functions - string equations of motion'' correspondence to the string loop level is discussed. Special emphasis is made on how the renormalization group acts in string loops and, in particular, on the renormalizability property of the generating functional Z-circumflex for string amplitudes (related to the σ model partition function integrated over moduli). Renormalization of Z-circumflex at one and two loop order is analyzed in some detail. We also discuss an approach to renormalization based on operators of insertion of topological fixtures. (author). 70 refs

  12. Multiscale unfolding of real networks by geometric renormalization

    Science.gov (United States)

    García-Pérez, Guillermo; Boguñá, Marián; Serrano, M. Ángeles

    2018-06-01

    Symmetries in physical theories denote invariance under some transformation, such as self-similarity under a change of scale. The renormalization group provides a powerful framework to study these symmetries, leading to a better understanding of the universal properties of phase transitions. However, the small-world property of complex networks complicates application of the renormalization group by introducing correlations between coexisting scales. Here, we provide a framework for the investigation of complex networks at different resolutions. The approach is based on geometric representations, which have been shown to sustain network navigability and to reveal the mechanisms that govern network structure and evolution. We define a geometric renormalization group for networks by embedding them into an underlying hidden metric space. We find that real scale-free networks show geometric scaling under this renormalization group transformation. We unfold the networks in a self-similar multilayer shell that distinguishes the coexisting scales and their interactions. This in turn offers a basis for exploring critical phenomena and universality in complex networks. It also affords us immediate practical applications, including high-fidelity smaller-scale replicas of large networks and a multiscale navigation protocol in hyperbolic space, which betters those on single layers.

  13. Application of renormalization group theory to the large-eddy simulation of transitional boundary layers

    Science.gov (United States)

    Piomelli, Ugo; Zang, Thomas A.; Speziale, Charles G.; Lund, Thomas S.

    1990-01-01

    An eddy viscosity model based on the renormalization group theory of Yakhot and Orszag (1986) is applied to the large-eddy simulation of transition in a flat-plate boundary layer. The simulation predicts with satisfactory accuracy the mean velocity and Reynolds stress profiles, as well as the development of the important scales of motion. The evolution of the structures characteristic of the nonlinear stages of transition is also predicted reasonably well.

  14. One-Particle vs. Two-Particle Crossover in Weakly Coupled Hubbard Chains and Ladders: Perturbative Renormalization Group Approach

    OpenAIRE

    Kishine, Jun-ichiro; Yonemitsu, Kenji

    1997-01-01

    Physical nature of dimensional crossovers in weakly coupled Hubbard chains and ladders has been discussed within the framework of the perturbative renormalization-group approach. The difference between these two cases originates from different universality classes which the corresponding isolated systems belong to.

  15. Implementation and assessment of the renormalization group (Rng) k - ε model in gothic

    International Nuclear Information System (INIS)

    Analytis, G.Th.

    2001-01-01

    In GOTHIC, the standard k - ε model is used to model turbulence. In an attempt to enhance the turbulence modelling capabilities of the code for simulation of mixing driven by highly buoyant discharges, we implemented the Renormalization Group (RNG) k - ε model. This model which for the time being, is only implemented in the ''gas'' phase, was tested with different simple test-problems and its predictions were compared to the corresponding ones obtained when the standard k - ε model was used. (author)

  16. High Precision Renormalization Group Study of the Roughening Transition

    CERN Document Server

    Hasenbusch, M; Pinn, K

    1994-01-01

    We confirm the Kosterlitz-Thouless scenario of the roughening transition for three different Solid-On-Solid models: the Discrete Gaussian model, the Absolute-Value-Solid-On-Solid model and the dual transform of the XY model with standard (cosine) action. The method is based on a matching of the renormalization group flow of the candidate models with the flow of a bona fide KT model, the exactly solvable BCSOS model. The Monte Carlo simulations are performed using efficient cluster algorithms. We obtain high precision estimates for the critical couplings and other non-universal quantities. For the XY model with cosine action our critical coupling estimate is $\\beta_R^{XY}=1.1197(5)$. For the roughening coupling of the Discrete Gaussian and the Absolute-Value-Solid-On-Solid model we find $K_R^{DG}=0.6645(6)$ and $K_R^{ASOS}=0.8061(3)$, respectively.

  17. Renormalization group evolution of the universal theories EFT

    International Nuclear Information System (INIS)

    Wells, James D.; Zhang, Zhengkang

    2016-01-01

    The conventional oblique parameters analyses of precision electroweak data can be consistently cast in the modern framework of the Standard Model effective field theory (SMEFT) when restrictions are imposed on the SMEFT parameter space so that it describes universal theories. However, the usefulness of such analyses is challenged by the fact that universal theories at the scale of new physics, where they are matched onto the SMEFT, can flow to nonuniversal theories with renormalization group (RG) evolution down to the electroweak scale, where precision observables are measured. The departure from universal theories at the electroweak scale is not arbitrary, but dictated by the universal parameters at the matching scale. But to define oblique parameters, and more generally universal parameters at the electroweak scale that directly map onto observables, additional prescriptions are needed for the treatment of RG-induced nonuniversal effects. We perform a RG analysis of the SMEFT description of universal theories, and discuss the impact of RG on simplified, universal-theories-motivated approaches to fitting precision electroweak and Higgs data.

  18. Critical asymmetry in renormalization group theory for fluids.

    Science.gov (United States)

    Zhao, Wei; Wu, Liang; Wang, Long; Li, Liyan; Cai, Jun

    2013-06-21

    The renormalization-group (RG) approaches for fluids are employed to investigate critical asymmetry of vapour-liquid equilibrium (VLE) of fluids. Three different approaches based on RG theory for fluids are reviewed and compared. RG approaches are applied to various fluid systems: hard-core square-well fluids of variable ranges, hard-core Yukawa fluids, and square-well dimer fluids and modelling VLE of n-alkane molecules. Phase diagrams of simple model fluids and alkanes described by RG approaches are analyzed to assess the capability of describing the VLE critical asymmetry which is suggested in complete scaling theory. Results of thermodynamic properties obtained by RG theory for fluids agree with the simulation and experimental data. Coexistence diameters, which are smaller than the critical densities, are found in the RG descriptions of critical asymmetries of several fluids. Our calculation and analysis show that the approach coupling local free energy with White's RG iteration which aims to incorporate density fluctuations into free energy is not adequate for VLE critical asymmetry due to the inadequate order parameter and the local free energy functional used in the partition function.

  19. Non-perturbative renormalization of left-left four-fermion operators in quenched lattice QCD

    CERN Document Server

    Guagnelli, M; Peña, C; Sint, S; Vladikas, A

    2006-01-01

    We define a family of Schroedinger Functional renormalization schemes for the four-quark multiplicatively renormalizable operators of the $\\Delta F = 1$ and $\\Delta F = 2$ effective weak Hamiltonians. Using the lattice regularization with quenched Wilson quarks, we compute non-perturbatively the renormalization group running of these operators in the continuum limit in a large range of renormalization scales. Continuum limit extrapolations are well controlled thanks to the implementation of two fermionic actions (Wilson and Clover). The ratio of the renormalization group invariant operator to its renormalized counterpart at a low energy scale, as well as the renormalization constant at this scale, is obtained for all schemes.

  20. Deformation and fracture of Coarse-grained Model of Filled Rubber Composites

    Science.gov (United States)

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

    2011-03-01

    We presented a result of coarse-grained Molecular Dynamics simulation of filled polymer melts with Sulfur-crosslink under deformation based on the Kremer-Grest Model. Under uni-axial deformation (extension) by setting Poisson's ratio to less than 0.5, facture of this polymer nanocomoposites occurs due to volume increase for increasing the strain. In order to study facture behavior, we use the original Lennard Jones potential formula (with attractive part) as interaction between polymers. The size of simulation box under periodic boundary conditions (PBC) is set to about 133nm. We put 2048 fillers, 5120 polymer chains of 1024 particles, and many crosslink into the PBC box. Due to the crosslink, all polymer chains are connected to one network gel. One filler consists of 320 particles of the C320 fullerene structure. A repulsive force from the center of the filler is applied to the particles of C320 in order to make a sphere whose diameter is about 7nm. We can observe the fracture occurs due to void created near surface of fillers for the case that interaction between polymer and filler is relatively non- attractive. Various cases of Poisson's ratio and interaction between polymer and filler are examined.