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

PubMed Central

Poblete, Simón; Bottaro, Sandro; Bussi, Giovanni

2018-01-01

Abstract 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 \\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{upgreek} \\usepackage{mathrsfs} \\setlength{\\oddsidemargin}{-69pt} \\begin{document} }{}$\\mathcal {E}$\\end{document}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. PMID:29272539

Insights into DNA-mediated interparticle interactions from a coarse-grained model

NASA Astrophysics Data System (ADS)

Ding, Yajun; Mittal, Jeetain

2014-11-01

DNA-functionalized particles have great potential for the design of complex self-assembled materials. The major hurdle in realizing crystal structures from DNA-functionalized particles is expected to be kinetic barriers that trap the system in metastable amorphous states. Therefore, it is vital to explore the molecular details of particle assembly processes in order to understand the underlying mechanisms. Molecular simulations based on coarse-grained models can provide a convenient route to explore these details. Most of the currently available coarse-grained models of DNA-functionalized particles ignore key chemical and structural details of DNA behavior. These models therefore are limited in scope for studying experimental phenomena. In this paper, we present a new coarse-grained model of DNA-functionalized particles which incorporates some of the desired features of DNA behavior. The coarse-grained DNA model used here provides explicit DNA representation (at the nucleotide level) and complementary interactions between Watson-Crick base pairs, which lead to the formation of single-stranded hairpin and double-stranded DNA. Aggregation between multiple complementary strands is also prevented in our model. We study interactions between two DNA-functionalized particles as a function of DNA grafting density, lengths of the hybridizing and non-hybridizing parts of DNA, and temperature. The calculated free energies as a function of pair distance between particles qualitatively resemble experimental measurements of DNA-mediated pair interactions.

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

PubMed

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.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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

2015-12-01

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

Coarse-Grained Models Reveal Functional Dynamics – II. Molecular Dynamics Simulation at the Coarse-Grained Level – Theories and Biological Applications

PubMed Central

Chng, Choon-Peng; Yang, Lee-Wei

2008-01-01

Molecular dynamics (MD) simulation has remained the most indispensable tool in studying equilibrium/non-equilibrium conformational dynamics since its advent 30 years ago. With advances in spectroscopy accompanying solved biocomplexes in growing sizes, sampling their dynamics that occur at biologically interesting spatial/temporal scales becomes computationally intractable; this motivated the use of coarse-grained (CG) approaches. CG-MD models are used to study folding and conformational transitions in reduced resolution and can employ enlarged time steps due to the absence of some of the fastest motions in the system. The Boltzmann-Inversion technique, heavily used in parameterizing these models, provides a smoothed-out effective potential on which molecular conformation evolves at a faster pace thus stretching simulations into tens of microseconds. As a result, a complete catalytic cycle of HIV-1 protease or the assembly of lipid-protein mixtures could be investigated by CG-MD to gain biological insights. In this review, we survey the theories developed in recent years, which are categorized into Folding-based and Molecular-Mechanics-based. In addition, physical bases in the selection of CG beads/time-step, the choice of effective potentials, representation of solvent, and restoration of molecular representations back to their atomic details are systematically discussed. PMID:19812774

Structurally detailed coarse-grained model for Sec-facilitated co-translational protein translocation and membrane integration

PubMed Central

Miller, Thomas F.

2017-01-01

We present a coarse-grained simulation model that is capable of simulating the minute-timescale dynamics of protein translocation and membrane integration via the Sec translocon, while retaining sufficient chemical and structural detail to capture many of the sequence-specific interactions that drive these processes. The model includes accurate geometric representations of the ribosome and Sec translocon, obtained directly from experimental structures, and interactions parameterized from nearly 200 μs of residue-based coarse-grained molecular dynamics simulations. A protocol for mapping amino-acid sequences to coarse-grained beads enables the direct simulation of trajectories for the co-translational insertion of arbitrary polypeptide sequences into the Sec translocon. The model reproduces experimentally observed features of membrane protein integration, including the efficiency with which polypeptide domains integrate into the membrane, the variation in integration efficiency upon single amino-acid mutations, and the orientation of transmembrane domains. The central advantage of the model is that it connects sequence-level protein features to biological observables and timescales, enabling direct simulation for the mechanistic analysis of co-translational integration and for the engineering of membrane proteins with enhanced membrane integration efficiency. PMID:28328943

Multiple time-scales and the developmental dynamics of social systems

PubMed Central

Flack, Jessica C.

2012-01-01

To build a theory of social complexity, we need to understand how aggregate social properties arise from individual interaction rules. Here, I review a body of work on the developmental dynamics of pigtailed macaque social organization and conflict management that provides insight into the mechanistic causes of multi-scale social systems. In this model system coarse-grained, statistical representations of collective dynamics are more predictive of the future state of the system than the constantly in-flux behavioural patterns at the individual level. The data suggest that individuals can perceive and use these representations for strategical decision-making. As an interaction history accumulates the coarse-grained representations consolidate. This constrains individual behaviour and provides the foundations for new levels of organization. The time-scales on which these representations change impact whether the consolidating higher-levels can be modified by individuals and collectively. The time-scales appear to be a function of the ‘coarseness’ of the representations and the character of the collective dynamics over which they are averages. The data suggest that an advantage of multiple timescales is that they allow social systems to balance tradeoffs between predictability and adaptability. I briefly discuss the implications of these findings for cognition, social niche construction and the evolution of new levels of organization in biological systems. PMID:22641819

Holliday Junction Thermodynamics and Structure: Coarse-Grained Simulations and Experiments

NASA Astrophysics Data System (ADS)

Wang, Wujie; Nocka, Laura M.; Wiemann, Brianne Z.; Hinckley, Daniel M.; Mukerji, Ishita; Starr, Francis W.

2016-03-01

Holliday junctions play a central role in genetic recombination, DNA repair and other cellular processes. We combine simulations and experiments to evaluate the ability of the 3SPN.2 model, a coarse-grained representation designed to mimic B-DNA, to predict the properties of DNA Holliday junctions. The model reproduces many experimentally determined aspects of junction structure and stability, including the temperature dependence of melting on salt concentration, the bias between open and stacked conformations, the relative populations of conformers at high salt concentration, and the inter-duplex angle (IDA) between arms. We also obtain a close correspondence between the junction structure evaluated by all-atom and coarse-grained simulations. We predict that, for salt concentrations at physiological and higher levels, the populations of the stacked conformers are independent of salt concentration, and directly observe proposed tetrahedral intermediate sub-states implicated in conformational transitions. Our findings demonstrate that the 3SPN.2 model captures junction properties that are inaccessible to all-atom studies, opening the possibility to simulate complex aspects of junction behavior.

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

NASA Astrophysics Data System (ADS)

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.

A new algorithm for construction of coarse-grained sites of large biomolecules.

PubMed

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.

Coarse-Grained Simulations of Membrane Insertion and Folding of Small Helical Proteins Using the CABS Model.

PubMed

Pulawski, Wojciech; Jamroz, Michal; Kolinski, Michal; Kolinski, Andrzej; Kmiecik, Sebastian

2016-11-28

The CABS coarse-grained model is a well-established tool for modeling globular proteins (predicting their structure, dynamics, and interactions). Here we introduce an extension of the CABS representation and force field (CABS-membrane) to the modeling of the effect of the biological membrane environment on the structure of membrane proteins. We validate the CABS-membrane model in folding simulations of 10 short helical membrane proteins not using any knowledge about their structure. The simulations start from random protein conformations placed outside the membrane environment and allow for full flexibility of the modeled proteins during their spontaneous insertion into the membrane. In the resulting trajectories, we have found models close to the experimental membrane structures. We also attempted to select the correctly folded models using simple filtering followed by structural clustering combined with reconstruction to the all-atom representation and all-atom scoring. The CABS-membrane model is a promising approach for further development toward modeling of large protein-membrane systems.

Fine-grained visual marine vessel classification for coastal surveillance and defense applications

NASA Astrophysics Data System (ADS)

Solmaz, Berkan; Gundogdu, Erhan; Karaman, Kaan; Yücesoy, Veysel; Koç, Aykut

2017-10-01

The need for capabilities of automated visual content analysis has substantially increased due to presence of large number of images captured by surveillance cameras. With a focus on development of practical methods for extracting effective visual data representations, deep neural network based representations have received great attention due to their success in visual categorization of generic images. For fine-grained image categorization, a closely related yet a more challenging research problem compared to generic image categorization due to high visual similarities within subgroups, diverse applications were developed such as classifying images of vehicles, birds, food and plants. Here, we propose the use of deep neural network based representations for categorizing and identifying marine vessels for defense and security applications. First, we gather a large number of marine vessel images via online sources grouping them into four coarse categories; naval, civil, commercial and service vessels. Next, we subgroup naval vessels into fine categories such as corvettes, frigates and submarines. For distinguishing images, we extract state-of-the-art deep visual representations and train support-vector-machines. Furthermore, we fine tune deep representations for marine vessel images. Experiments address two scenarios, classification and verification of naval marine vessels. Classification experiment aims coarse categorization, as well as learning models of fine categories. Verification experiment embroils identification of specific naval vessels by revealing if a pair of images belongs to identical marine vessels by the help of learnt deep representations. Obtaining promising performance, we believe these presented capabilities would be essential components of future coastal and on-board surveillance systems.

PaLaCe: A Coarse-Grain Protein Model for Studying Mechanical Properties.

PubMed

Pasi, Marco; Lavery, Richard; Ceres, Nicoletta

2013-01-08

We present a coarse-grain protein model PaLaCe (Pasi-Lavery-Ceres) that has been developed principally to allow fast computational studies of protein mechanics and to clarify the links between mechanics and function. PaLaCe uses a two-tier protein representation with one to three pseudoatoms representing each amino acid for the main nonbonded interactions, combined with atomic-scale peptide groups and some side chain atoms to allow the explicit representation of backbone hydrogen bonds and to simplify the treatment of bonded interactions. The PaLaCe force field is composed of physics-based terms, parametrized using Boltzmann inversion of conformational probability distributions derived from a protein structure data set, and iteratively refined to reproduce the experimental distributions. PaLaCe has been implemented in the MMTK simulation package and can be used for energy minimization, normal mode calculations, and molecular or stochastic dynamics. We present simulations with PaLaCe that test its ability to maintain stable structures for folded proteins, reproduce their dynamic fluctuations, and correctly model large-scale, force-induced conformational changes.

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

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

Deichmann, Gregor; Marcon, Valentina; Vegt, Nico F. A. van der, E-mail: vandervegt@csi.tu-darmstadt.de

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 frommore » 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.« less

Locating landmarks on high-dimensional free energy surfaces

PubMed Central

Chen, Ming; Yu, Tang-Qing; Tuckerman, Mark E.

2015-01-01

Coarse graining of complex systems possessing many degrees of freedom can often be a useful approach for analyzing and understanding key features of these systems in terms of just a few variables. The relevant energy landscape in a coarse-grained description is the free energy surface as a function of the coarse-grained variables, which, despite the dimensional reduction, can still be an object of high dimension. Consequently, navigating and exploring this high-dimensional free energy surface is a nontrivial task. In this paper, we use techniques from multiscale modeling, stochastic optimization, and machine learning to devise a strategy for locating minima and saddle points (termed “landmarks”) on a high-dimensional free energy surface “on the fly” and without requiring prior knowledge of or an explicit form for the surface. In addition, we propose a compact graph representation of the landmarks and connections between them, and we show that the graph nodes can be subsequently analyzed and clustered based on key attributes that elucidate important properties of the system. Finally, we show that knowledge of landmark locations allows for the efficient determination of their relative free energies via enhanced sampling techniques. PMID:25737545

Effects of desolvation barriers and sidechains on local-nonlocal coupling and chevron behaviors in coarse-grained models of protein folding.

PubMed

Chen, Tao; Chan, Hue Sun

2014-04-14

Local-nonlocal coupling is an organizational principle in protein folding. It envisions a cooperative energetic interplay between local conformational preferences and favorable nonlocal contacts. Previous theoretical studies by our group showed that two classes of native-centric coarse-grained models can capture the experimentally observed high degrees of protein folding cooperativity and diversity in folding rates. These models either embody an explicit local-nonlocal coupling mechanism or incorporate desolvation barriers in the models' pairwise interactions. Here a conceptual connection is made between these two paradigmatic coarse-grained interaction schemes by showing that desolvation barriers enhance local-nonlocal coupling. Furthermore, we find that a class of coarse-grained protein models with a single-site representation of sidechains also increases local-nonlocal coupling relative to mainchain models without sidechains. Enhanced local-nonlocal coupling generally leads to higher folding cooperativity and chevron plots with more linear folding arms. For the sidechain models studied, the chevron plot simulated with entirely native-centric intrachain interactions behaves very similarly to the corresponding chevron plots simulated with interactions that are partly modulated by sequence- and denaturant-dependent transfer free energies. In these essentially native-centric models, the mild chevron rollovers in the simulated folding arm are caused by occasionally populated intermediates as well as the movement of the unfolded and putative folding transition states. The strength and limitation of the models are analyzed by comparison with experiment. New formulations of sidechain models that may provide a physical account for nonnative interactions are also explored.

Phason thermal transport of three-helix state in insulating chiral magnets

NASA Astrophysics Data System (ADS)

Tatara, Gen

2018-06-01

Thermal dynamics of the three-helix state in a chiral magnet is studied based on a phason representation. Although phason representation is convenient for intuitive description, it is not straightforwardly compatible with microscopic linear response calculation of transport phenomena, because it is a (semi)macroscopic picture obtained by a coarse graining. By separating the slow phason mode and fast magnon mode, we show that phason thermal dynamics is driven by thermal magnon flow via the spin-transfer effect. The magnon and phason velocities are calculated by use of thermal vector potential formalism.

Global Motions of the Nuclear Pore Complex: Insights from Elastic Network Models

PubMed Central

Lezon, Timothy R.; Sali, Andrej; Bahar, Ivet

2009-01-01

The nuclear pore complex (NPC) is the gate to the nucleus. Recent determination of the configuration of proteins in the yeast NPC at ∼5 nm resolution permits us to study the NPC global dynamics using coarse-grained structural models. We investigate these large-scale motions by using an extended elastic network model (ENM) formalism applied to several coarse-grained representations of the NPC. Two types of collective motions (global modes) are predicted by the ENMs to be intrinsically favored by the NPC architecture: global bending and extension/contraction from circular to elliptical shapes. These motions are shown to be robust against tested variations in the representation of the NPC, and are largely captured by a simple model of a toroid with axially varying mass density. We demonstrate that spoke multiplicity significantly affects the accessible number of symmetric low-energy modes of motion; the NPC-like toroidal structures composed of 8 spokes have access to highly cooperative symmetric motions that are inaccessible to toroids composed of 7 or 9 spokes. The analysis reveals modes of motion that may facilitate macromolecular transport through the NPC, consistent with previous experimental observations. PMID:19730674

Global motions of the nuclear pore complex: insights from elastic network models.

PubMed

Lezon, Timothy R; Sali, Andrej; Bahar, Ivet

2009-09-01

The nuclear pore complex (NPC) is the gate to the nucleus. Recent determination of the configuration of proteins in the yeast NPC at approximately 5 nm resolution permits us to study the NPC global dynamics using coarse-grained structural models. We investigate these large-scale motions by using an extended elastic network model (ENM) formalism applied to several coarse-grained representations of the NPC. Two types of collective motions (global modes) are predicted by the ENMs to be intrinsically favored by the NPC architecture: global bending and extension/contraction from circular to elliptical shapes. These motions are shown to be robust against tested variations in the representation of the NPC, and are largely captured by a simple model of a toroid with axially varying mass density. We demonstrate that spoke multiplicity significantly affects the accessible number of symmetric low-energy modes of motion; the NPC-like toroidal structures composed of 8 spokes have access to highly cooperative symmetric motions that are inaccessible to toroids composed of 7 or 9 spokes. The analysis reveals modes of motion that may facilitate macromolecular transport through the NPC, consistent with previous experimental observations.

Systematic and simulation-free coarse graining of homopolymer melts: a relative-entropy-based study.

PubMed

Yang, Delian; Wang, Qiang

2015-09-28

We applied the systematic and simulation-free strategy proposed in our previous work (D. Yang and Q. Wang, J. Chem. Phys., 2015, 142, 054905) to the relative-entropy-based (RE-based) coarse graining of homopolymer melts. RE-based coarse graining provides a quantitative measure of the coarse-graining performance and can be used to select the appropriate analytic functional forms of the pair potentials between coarse-grained (CG) segments, which are more convenient to use than the tabulated (numerical) CG potentials obtained from structure-based coarse graining. In our general coarse-graining strategy for homopolymer melts using the RE framework proposed here, the bonding and non-bonded CG potentials are coupled and need to be solved simultaneously. Taking the hard-core Gaussian thread model (K. S. Schweizer and J. G. Curro, Chem. Phys., 1990, 149, 105) as the original system, we performed RE-based coarse graining using the polymer reference interaction site model theory under the assumption that the intrachain segment pair correlation functions of CG systems are the same as those in the original system, which de-couples the bonding and non-bonded CG potentials and simplifies our calculations (that is, we only calculated the latter). We compared the performance of various analytic functional forms of non-bonded CG pair potential and closures for CG systems in RE-based coarse graining, as well as the structural and thermodynamic properties of original and CG systems at various coarse-graining levels. Our results obtained from RE-based coarse graining are also compared with those from structure-based coarse graining.

Variational coarse-graining procedure for dynamic homogenization

NASA Astrophysics Data System (ADS)

Liu, Chenchen; Reina, Celia

2017-07-01

We present a variational coarse-graining framework for heterogeneous media in the spirit of FE2 methods, that allows for a seamless transition from the traditional static scenario to dynamic loading conditions, while being applicable to general material behavior as well as to discrete or continuous representations of the material and its deformation, e.g., finite element discretizations or atomistic systems. The method automatically delivers the macroscopic equations of motion together with the generalization of Hill's averaging relations to the dynamic setting. These include the expression of the macroscopic stresses and linear momentum as a function of the microscopic fields. We further demonstrate with a proof of concept example, that the proposed theoretical framework can be used to perform multiscale numerical simulations. The results are compared with standard single-scale finite element simulations, showcasing the capability of the method to capture the dispersive nature of the medium in the range of frequencies permitted by the multiscale strategy.

CG2AA: backmapping protein coarse-grained structures.

PubMed

Lombardi, Leandro E; Martí, Marcelo A; Capece, Luciana

2016-04-15

Coarse grain (CG) models allow long-scale simulations with a much lower computational cost than that of all-atom simulations. However, the absence of atomistic detail impedes the analysis of specific atomic interactions that are determinant in most interesting biomolecular processes. In order to study these phenomena, it is necessary to reconstruct the atomistic structure from the CG representation. This structure can be analyzed by itself or be used as an onset for atomistic molecular dynamics simulations. In this work, we present a computer program that accurately reconstructs the atomistic structure from a CG model for proteins, using a simple geometrical algorithm. The software is free and available online at http://www.ic.fcen.uba.ar/cg2aa/cg2aa.py Supplementary data are available at Bioinformatics online. lula@qi.fcen.uba.ar. © The Author 2015. Published by Oxford University Press. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Coarse-Grained Structural Modeling of Molecular Motors Using Multibody Dynamics

PubMed Central

Parker, David; Bryant, Zev; Delp, Scott L.

2010-01-01

Experimental and computational approaches are needed to uncover the mechanisms by which molecular motors convert chemical energy into mechanical work. In this article, we describe methods and software to generate structurally realistic models of molecular motor conformations compatible with experimental data from different sources. Coarse-grained models of molecular structures are constructed by combining groups of atoms into a system of rigid bodies connected by joints. Contacts between rigid bodies enforce excluded volume constraints, and spring potentials model system elasticity. This simplified representation allows the conformations of complex molecular motors to be simulated interactively, providing a tool for hypothesis building and quantitative comparisons between models and experiments. In an example calculation, we have used the software to construct atomically detailed models of the myosin V molecular motor bound to its actin track. The software is available at www.simtk.org. PMID:20428469

Fine-grained, local maps and coarse, global representations support human spatial working memory.

PubMed

Katshu, Mohammad Zia Ul Haq; d'Avossa, Giovanni

2014-01-01

While sensory processes are tuned to particular features, such as an object's specific location, color or orientation, visual working memory (vWM) is assumed to store information using representations, which generalize over a feature dimension. Additionally, current vWM models presume that different features or objects are stored independently. On the other hand, configurational effects, when observed, are supposed to mainly reflect encoding strategies. We show that the location of the target, relative to the display center and boundaries, and overall memory load influenced recall precision, indicating that, like sensory processes, capacity limited vWM resources are spatially tuned. When recalling one of three memory items the target distance from the display center was overestimated, similar to the error when only one item was memorized, but its distance from the memory items' average position was underestimated, showing that not only individual memory items' position, but also the global configuration of the memory array may be stored. Finally, presenting the non-target items at recall, consequently providing landmarks and configurational information, improved precision and accuracy of target recall. Similarly, when the non-target items were translated at recall, relative to their position in the initial display, a parallel displacement of the recalled target was observed. These findings suggest that fine-grained spatial information in vWM is represented in local maps whose resolution varies with distance from landmarks, such as the display center, while coarse representations are used to store the memory array configuration. Both these representations are updated at the time of recall.

Fine-Grained, Local Maps and Coarse, Global Representations Support Human Spatial Working Memory

PubMed Central

Katshu, Mohammad Zia Ul Haq; d'Avossa, Giovanni

2014-01-01

While sensory processes are tuned to particular features, such as an object's specific location, color or orientation, visual working memory (vWM) is assumed to store information using representations, which generalize over a feature dimension. Additionally, current vWM models presume that different features or objects are stored independently. On the other hand, configurational effects, when observed, are supposed to mainly reflect encoding strategies. We show that the location of the target, relative to the display center and boundaries, and overall memory load influenced recall precision, indicating that, like sensory processes, capacity limited vWM resources are spatially tuned. When recalling one of three memory items the target distance from the display center was overestimated, similar to the error when only one item was memorized, but its distance from the memory items' average position was underestimated, showing that not only individual memory items' position, but also the global configuration of the memory array may be stored. Finally, presenting the non-target items at recall, consequently providing landmarks and configurational information, improved precision and accuracy of target recall. Similarly, when the non-target items were translated at recall, relative to their position in the initial display, a parallel displacement of the recalled target was observed. These findings suggest that fine-grained spatial information in vWM is represented in local maps whose resolution varies with distance from landmarks, such as the display center, while coarse representations are used to store the memory array configuration. Both these representations are updated at the time of recall. PMID:25259601

Predicting RNA 3D structure using a coarse-grain helix-centered model

PubMed Central

Kerpedjiev, Peter; Höner zu Siederdissen, Christian; Hofacker, Ivo L.

2015-01-01

A 3D model of RNA structure can provide information about its function and regulation that is not possible with just the sequence or secondary structure. Current models suffer from low accuracy and long running times and either neglect or presume knowledge of the long-range interactions which stabilize the tertiary structure. Our coarse-grained, helix-based, tertiary structure model operates with only a few degrees of freedom compared with all-atom models while preserving the ability to sample tertiary structures given a secondary structure. It strikes a balance between the precision of an all-atom tertiary structure model and the simplicity and effectiveness of a secondary structure representation. It provides a simplified tool for exploring global arrangements of helices and loops within RNA structures. We provide an example of a novel energy function relying only on the positions of stems and loops. We show that coupling our model to this energy function produces predictions as good as or better than the current state of the art tools. We propose that given the wide range of conformational space that needs to be explored, a coarse-grain approach can explore more conformations in less iterations than an all-atom model coupled to a fine-grain energy function. Finally, we emphasize the overarching theme of providing an ensemble of predicted structures, something which our tool excels at, rather than providing a handful of the lowest energy structures. PMID:25904133

Sparseness of vowel category structure: Evidence from English dialect comparison

PubMed Central

Scharinger, Mathias; Idsardi, William J.

2014-01-01

Current models of speech perception tend to emphasize either fine-grained acoustic properties or coarse-grained abstract characteristics of speech sounds. We argue for a particular kind of 'sparse' vowel representations and provide new evidence that these representations account for the successful access of the corresponding categories. In an auditory semantic priming experiment, American English listeners made lexical decisions on targets (e.g. load) preceded by semantically related primes (e.g. pack). Changes of the prime vowel that crossed a vowel-category boundary (e.g. peck) were not treated as a tolerable variation, as assessed by a lack of priming, although the phonetic categories of the two different vowels considerably overlap in American English. Compared to the outcome of the same experiment with New Zealand English listeners, where such prime variations were tolerated, our experiment supports the view that phonological representations are important in guiding the mapping process from the acoustic signal to an abstract mental representation. Our findings are discussed with regard to current models of speech perception and recent findings from brain imaging research. PMID:24653528

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

NASA Astrophysics Data System (ADS)

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.

Coarse-graining errors and numerical optimization using a relative entropy framework

NASA Astrophysics Data System (ADS)

Chaimovich, Aviel; Shell, M. Scott

2011-03-01

The ability to generate accurate coarse-grained models from reference fully atomic (or otherwise "first-principles") ones has become an important component in modeling the behavior of complex molecular systems with large length and time scales. We recently proposed a novel coarse-graining approach based upon variational minimization of a configuration-space functional called the relative entropy, Srel, that measures the information lost upon coarse-graining. Here, we develop a broad theoretical framework for this methodology and numerical strategies for its use in practical coarse-graining settings. In particular, we show that the relative entropy offers tight control over the errors due to coarse-graining in arbitrary microscopic properties, and suggests a systematic approach to reducing them. We also describe fundamental connections between this optimization methodology and other coarse-graining strategies like inverse Monte Carlo, force matching, energy matching, and variational mean-field theory. We suggest several new numerical approaches to its minimization that provide new coarse-graining strategies. Finally, we demonstrate the application of these theoretical considerations and algorithms to a simple, instructive system and characterize convergence and errors within the relative entropy framework.

A Configurational-Bias-Monte-Carlo Back-Mapping Algorithm for Efficient and Rapid Conversion of Coarse-Grained Water Structures Into Atomistic Models.

PubMed

Loeffler, Troy David; Chan, Henry; Narayanan, Badri; Cherukara, Mathew J; Gray, Stephen K; Sankaranarayanan, Subramanian K R S

2018-06-20

Coarse-grained molecular dynamics (MD) simulations represent a powerful approach to simulate longer time scale and larger length scale phenomena than those accessible to all-atom models. The gain in efficiency, however, comes at the cost of atomistic details. The reverse transformation, also known as back-mapping, of coarse grained beads into their atomistic constituents represents a major challenge. Most existing approaches are limited to specific molecules or specific force-fields and often rely on running a long time atomistic MD of the back-mapped configuration to arrive at an optimal solution. Such approaches are problematic when dealing with systems with high diffusion barriers. Here, we introduce a new extension of the configurational-bias-Monte-Carlo (CBMC) algorithm, which we term the crystalline-configurational-bias-Monte-Carlo (C-CBMC) algortihm, that allows rapid and efficient conversion of a coarse-grained model back into its atomistic representation. Although the method is generic, we use a coarse-grained water model as a representative example and demonstrate the back-mapping or reverse transformation for model systems ranging from the ice-liquid water interface to amorphous and crystalline ice configurations. A series of simulations using the TIP4P/Ice model are performed to compare the new CBMC method to several other standard Monte Carlo and Molecular Dynamics based back-mapping techniques. In all the cases, the C-CBMC algorithm is able to find optimal hydrogen bonded configuration many thousand evaluations/steps sooner than the other methods compared within this paper. For crystalline ice structures such as a hexagonal, cubic, and cubic-hexagonal stacking disorder structures, the C-CBMC was able to find structures that were between 0.05 and 0.1 eV/water molecule lower in energy than the ground state energies predicted by the other methods. Detailed analysis of the atomistic structures show a significantly better global hydrogen positioning when contrasted with the existing simpler back-mapping methods. Our results demonstrate the efficiency and efficacy of our new back-mapping approach, especially for crystalline systems where simple force-field based relaxations have a tendency to get trapped in local minima.

Relative entropy and optimization-driven coarse-graining methods in VOTCA

DOE PAGES

Mashayak, S. Y.; Jochum, Mara N.; Koschke, Konstantin; ...

2015-07-20

We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E bulk water and more complex water-methanol mixture systems. The CG potentials obtained from both methods are then evaluated by comparing the pair distributions from the coarse-grained to the reference atomistic simulations.We have also added a parallel analysis framework to improve the computational efficiency of the coarse-graining process.

Role of translational entropy in spatially inhomogeneous, coarse-grained models

NASA Astrophysics Data System (ADS)

Langenberg, Marcel; Jackson, Nicholas E.; de Pablo, Juan J.; Müller, Marcus

2018-03-01

Coarse-grained models of polymer and biomolecular systems have enabled the computational study of cooperative phenomena, e.g., self-assembly, by lumping multiple atomistic degrees of freedom along the backbone of a polymer, lipid, or DNA molecule into one effective coarse-grained interaction center. Such a coarse-graining strategy leaves the number of molecules unaltered. In order to treat the surrounding solvent or counterions on the same coarse-grained level of description, one can also stochastically group several of those small molecules into an effective, coarse-grained solvent bead or "fluid element." Such a procedure reduces the number of molecules, and we discuss how to compensate the concomitant loss of translational entropy by density-dependent interactions in spatially inhomogeneous systems.

Coarse graining for synchronization in directed networks

NASA Astrophysics Data System (ADS)

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.

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals

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

Sinitskiy, Anton V.; Voth, Gregory A., E-mail: gavoth@uchicago.edu

2015-09-07

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman’s imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionistmore » perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.« less

A reductionist perspective on quantum statistical mechanics: Coarse-graining of path integrals.

PubMed

Sinitskiy, Anton V; Voth, Gregory A

2015-09-07

Computational modeling of the condensed phase based on classical statistical mechanics has been rapidly developing over the last few decades and has yielded important information on various systems containing up to millions of atoms. However, if a system of interest contains important quantum effects, well-developed classical techniques cannot be used. One way of treating finite temperature quantum systems at equilibrium has been based on Feynman's imaginary time path integral approach and the ensuing quantum-classical isomorphism. This isomorphism is exact only in the limit of infinitely many classical quasiparticles representing each physical quantum particle. In this work, we present a reductionist perspective on this problem based on the emerging methodology of coarse-graining. This perspective allows for the representations of one quantum particle with only two classical-like quasiparticles and their conjugate momenta. One of these coupled quasiparticles is the centroid particle of the quantum path integral quasiparticle distribution. Only this quasiparticle feels the potential energy function. The other quasiparticle directly provides the observable averages of quantum mechanical operators. The theory offers a simplified perspective on quantum statistical mechanics, revealing its most reductionist connection to classical statistical physics. By doing so, it can facilitate a simpler representation of certain quantum effects in complex molecular environments.

Construction of non-Markovian coarse-grained models employing the Mori-Zwanzig formalism and iterative Boltzmann inversion

NASA Astrophysics Data System (ADS)

Yoshimoto, Yuta; Li, Zhen; Kinefuchi, Ikuya; Karniadakis, George Em

2017-12-01

We propose a new coarse-grained (CG) molecular simulation technique based on the Mori-Zwanzig (MZ) formalism along with the iterative Boltzmann inversion (IBI). Non-Markovian dissipative particle dynamics (NMDPD) taking into account memory effects is derived in a pairwise interaction form from the MZ-guided generalized Langevin equation. It is based on the introduction of auxiliary variables that allow for the replacement of a non-Markovian equation with a Markovian one in a higher dimensional space. We demonstrate that the NMDPD model exploiting MZ-guided memory kernels can successfully reproduce the dynamic properties such as the mean square displacement and velocity autocorrelation function of a Lennard-Jones system, as long as the memory kernels are appropriately evaluated based on the Volterra integral equation using the force-velocity and velocity-velocity correlations. Furthermore, we find that the IBI correction of a pair CG potential significantly improves the representation of static properties characterized by a radial distribution function and pressure, while it has little influence on the dynamic processes. Our findings suggest that combining the advantages of both the MZ formalism and IBI leads to an accurate representation of both the static and dynamic properties of microscopic systems that exhibit non-Markovian behavior.

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

NASA Astrophysics Data System (ADS)

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.

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

PubMed

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.

Atomistic and Coarse-Grained Modeling of the Adsorption of Graphene Nanoflakes at the Oil-Water Interface.

PubMed

Ardham, Vikram Reddy; Leroy, Frédéric

2018-03-01

The high interfacial tension between two immiscible liquids can provide the necessary driving force for the self-assembly of nanoparticles at the interface. Particularly, the interface between water and oily liquids (hydrocarbon chains) has been exploited to prepare networks of highly interconnected graphene sheets of only a few layers thickness, which are well suited for industrial applications. Studying such complex systems through particle-based simulations could greatly enhance the understanding of the various driving forces in action and could possibly give more control over the self-assembly process. However, the interaction potentials used in particle-based simulations are typically derived by reproducing bulk properties and are therefore not suitable for describing systems dominated by interfaces. To address this issue, we introduce a methodology to derive solid-liquid interaction potentials that yield an accurate representation of the balance between interfacial interactions at atomistic and coarse-grained resolutions. Our approach is validated through its ability to lead to the adsorption of graphene nanoflakes at the interface between water and n-hexane. The development of accurate coarse-grained potentials that our approach enables will allow us to perform large-scale simulations to study the assembly of graphene nanoparticles at the interface between immiscible liquids. Our methodology is illustrated through a simulation of many graphene nanoflakes adsorbing at the interface.

Coarse-graining and self-dissimilarity of complex networks

NASA Astrophysics Data System (ADS)

Itzkovitz, Shalev; Levitt, Reuven; Kashtan, Nadav; Milo, Ron; Itzkovitz, Michael; Alon, Uri

2005-01-01

Can complex engineered and biological networks be coarse-grained into smaller and more understandable versions in which each node represents an entire pattern in the original network? To address this, we define coarse-graining units as connectivity patterns which can serve as the nodes of a coarse-grained network and present algorithms to detect them. We use this approach to systematically reverse-engineer electronic circuits, forming understandable high-level maps from incomprehensible transistor wiring: first, a coarse-grained version in which each node is a gate made of several transistors is established. Then the coarse-grained network is itself coarse-grained, resulting in a high-level blueprint in which each node is a circuit module made of many gates. We apply our approach also to a mammalian protein signal-transduction network, to find a simplified coarse-grained network with three main signaling channels that resemble multi-layered perceptrons made of cross-interacting MAP-kinase cascades. We find that both biological and electronic networks are “self-dissimilar,” with different network motifs at each level. The present approach may be used to simplify a variety of directed and nondirected, natural and designed networks.

Coarse-graining errors and numerical optimization using a relative entropy framework.

PubMed

Chaimovich, Aviel; Shell, M Scott

2011-03-07

The ability to generate accurate coarse-grained models from reference fully atomic (or otherwise "first-principles") ones has become an important component in modeling the behavior of complex molecular systems with large length and time scales. We recently proposed a novel coarse-graining approach based upon variational minimization of a configuration-space functional called the relative entropy, S(rel), that measures the information lost upon coarse-graining. Here, we develop a broad theoretical framework for this methodology and numerical strategies for its use in practical coarse-graining settings. In particular, we show that the relative entropy offers tight control over the errors due to coarse-graining in arbitrary microscopic properties, and suggests a systematic approach to reducing them. We also describe fundamental connections between this optimization methodology and other coarse-graining strategies like inverse Monte Carlo, force matching, energy matching, and variational mean-field theory. We suggest several new numerical approaches to its minimization that provide new coarse-graining strategies. Finally, we demonstrate the application of these theoretical considerations and algorithms to a simple, instructive system and characterize convergence and errors within the relative entropy framework. © 2011 American Institute of Physics.

Rule-based modeling: a computational approach for studying biomolecular site dynamics in cell signaling systems

PubMed Central

Chylek, Lily A.; Harris, Leonard A.; Tung, Chang-Shung; Faeder, James R.; Lopez, Carlos F.

2013-01-01

Rule-based modeling was developed to address the limitations of traditional approaches for modeling chemical kinetics in cell signaling systems. These systems consist of multiple interacting biomolecules (e.g., proteins), which themselves consist of multiple parts (e.g., domains, linear motifs, and sites of phosphorylation). Consequently, biomolecules that mediate information processing generally have the potential to interact in multiple ways, with the number of possible complexes and post-translational modification states tending to grow exponentially with the number of binary interactions considered. As a result, only large reaction networks capture all possible consequences of the molecular interactions that occur in a cell signaling system, which is problematic because traditional modeling approaches for chemical kinetics (e.g., ordinary differential equations) require explicit network specification. This problem is circumvented through representation of interactions in terms of local rules. With this approach, network specification is implicit and model specification is concise. Concise representation results in a coarse graining of chemical kinetics, which is introduced because all reactions implied by a rule inherit the rate law associated with that rule. Coarse graining can be appropriate if interactions are modular, and the coarseness of a model can be adjusted as needed. Rules can be specified using specialized model-specification languages, and recently developed tools designed for specification of rule-based models allow one to leverage powerful software engineering capabilities. A rule-based model comprises a set of rules, which can be processed by general-purpose simulation and analysis tools to achieve different objectives (e.g., to perform either a deterministic or stochastic simulation). PMID:24123887

Simulation study of entropy production in the one-dimensional Vlasov system

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

Dai, Zongliang, E-mail: liangliang1223@gmail.com; Wang, Shaojie

2016-07-15

The coarse-grain averaged distribution function of the one-dimensional Vlasov system is obtained by numerical simulation. The entropy productions in cases of the random field, the linear Landau damping, and the bump-on-tail instability are computed with the coarse-grain averaged distribution function. The computed entropy production is converged with increasing length of coarse-grain average. When the distribution function differs slightly from a Maxwellian distribution, the converged value agrees with the result computed by using the definition of thermodynamic entropy. The length of the coarse-grain average to compute the coarse-grain averaged distribution function is discussed.

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

PubMed

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.

Mimicking coarse-grained simulations without coarse-graining: enhanced sampling by damping short-range interactions.

PubMed

Wei, Dongshan; Wang, Feng

2010-08-28

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

Mimicking coarse-grained simulations without coarse-graining: Enhanced sampling by damping short-range interactions

NASA Astrophysics Data System (ADS)

Wei, Dongshan; Wang, Feng

2010-08-01

The damped-short-range-interaction (DSRI) method is proposed to mimic coarse-grained simulations by propagating an atomistic scale system on a smoothed potential energy surface. The DSRI method has the benefit of enhanced sampling provided by a typical coarse-grained simulation without the need to perform coarse-graining. Our method was used to simulate liquid water, alanine dipeptide folding, and the self-assembly of dimyristoylphosphatidylcholine lipid. In each case, our method appreciably accelerated the dynamics without significantly changing the free energy surface. Additional insights from DSRI simulations and the promise of coupling our DSRI method with Hamiltonian replica-exchange molecular dynamics are discussed.

A dual-route approach to orthographic processing.

PubMed

Grainger, Jonathan; Ziegler, Johannes C

2011-01-01

In the present theoretical note we examine how different learning constraints, thought to be involved in optimizing the mapping of print to meaning during reading acquisition, might shape the nature of the orthographic code involved in skilled reading. On the one hand, optimization is hypothesized to involve selecting combinations of letters that are the most informative with respect to word identity (diagnosticity constraint), and on the other hand to involve the detection of letter combinations that correspond to pre-existing sublexical phonological and morphological representations (chunking constraint). These two constraints give rise to two different kinds of prelexical orthographic code, a coarse-grained and a fine-grained code, associated with the two routes of a dual-route architecture. Processing along the coarse-grained route optimizes fast access to semantics by using minimal subsets of letters that maximize information with respect to word identity, while coding for approximate within-word letter position independently of letter contiguity. Processing along the fined-grained route, on the other hand, is sensitive to the precise ordering of letters, as well as to position with respect to word beginnings and endings. This enables the chunking of frequently co-occurring contiguous letter combinations that form relevant units for morpho-orthographic processing (prefixes and suffixes) and for the sublexical translation of print to sound (multi-letter graphemes).

A Dual-Route Approach to Orthographic Processing

PubMed Central

Grainger, Jonathan; Ziegler, Johannes C.

2011-01-01

In the present theoretical note we examine how different learning constraints, thought to be involved in optimizing the mapping of print to meaning during reading acquisition, might shape the nature of the orthographic code involved in skilled reading. On the one hand, optimization is hypothesized to involve selecting combinations of letters that are the most informative with respect to word identity (diagnosticity constraint), and on the other hand to involve the detection of letter combinations that correspond to pre-existing sublexical phonological and morphological representations (chunking constraint). These two constraints give rise to two different kinds of prelexical orthographic code, a coarse-grained and a fine-grained code, associated with the two routes of a dual-route architecture. Processing along the coarse-grained route optimizes fast access to semantics by using minimal subsets of letters that maximize information with respect to word identity, while coding for approximate within-word letter position independently of letter contiguity. Processing along the fined-grained route, on the other hand, is sensitive to the precise ordering of letters, as well as to position with respect to word beginnings and endings. This enables the chunking of frequently co-occurring contiguous letter combinations that form relevant units for morpho-orthographic processing (prefixes and suffixes) and for the sublexical translation of print to sound (multi-letter graphemes). PMID:21716577

Langevin Equation for DNA Dynamics

NASA Astrophysics Data System (ADS)

Grych, David; Copperman, Jeremy; Guenza, Marina

Under physiological conditions, DNA oligomers can contain well-ordered helical regions and also flexible single-stranded regions. We describe the site-specific motion of DNA with a modified Rouse-Zimm Langevin equation formalism that describes DNA as a coarse-grained polymeric chain with global structure and local flexibility. The approach has successfully described the protein dynamics in solution and has been extended to nucleic acids. Our approach provides diffusive mode analytical solutions for the dynamics of global rotational diffusion and internal motion. The internal DNA dynamics present a rich energy landscape that accounts for an interior where hydrogen bonds and base-stacking determine structure and experience limited solvent exposure. We have implemented several models incorporating different coarse-grained sites with anisotropic rotation, energy barrier crossing, and local friction coefficients that include a unique internal viscosity and our models reproduce dynamics predicted by atomistic simulations. The models reproduce bond autocorrelation along the sequence as compared to that directly calculated from atomistic molecular dynamics simulations. The Langevin equation approach captures the essence of DNA dynamics without a cumbersome atomistic representation.

Supercoil Formation During DNA Melting

NASA Astrophysics Data System (ADS)

Sayar, Mehmet; Avsaroglu, Baris; Kabakcioglu, Alkan

2009-03-01

Supercoil formation plays a key role in determining the structure-function relationship in DNA. Biological and technological processes, such as protein synthesis, polymerase chain reaction, and microarrays relys on separation of the two strands in DNA, which is coupled to the unwinding of the supercoiled structure. This problem has been studied theoretically via Peyrard-Bishop and Poland-Scheraga type models, which include a simple representation of the DNA structural properties. In recent years, computational models, which provide a more realtistic representaion of DNA molecule, have been used to study the melting behavior of short DNA chains. Here, we will present a new coarse-grained model of DNA which is capable of simulating sufficiently long DNA chains for studying the supercoil formation during melting, without sacrificing the local structural properties. Our coarse-grained model successfully reproduces the local geometry of the DNA molecule, such as the 3'-5' directionality, major-minor groove structure, and the helical pitch. We will present our initial results on the dynamics of supercoiling during DNA melting.

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

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

Grest, Gary S.

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 themore » 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.« less

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

PubMed

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, while for 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.

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

PubMed Central

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

2014-01-01

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, while for 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. PMID:25392599

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

Maiolo, M., E-mail: massimo.maiolo@zhaw.ch; ZHAW, Institut für Angewandte Simulation, Grüental, CH-8820 Wädenswil; Vancheri, A., E-mail: alberto.vancheri@supsi.ch

In this paper, we apply Multiresolution Analysis (MRA) to develop sparse but accurate representations for the Multiscale Coarse-Graining (MSCG) approximation to the many-body potential of mean force. We rigorously framed the MSCG method into MRA so that all the instruments of this theory become available together with a multitude of new basis functions, namely the wavelets. The coarse-grained (CG) force field is hierarchically decomposed at different resolution levels enabling to choose the most appropriate wavelet family for each physical interaction without requiring an a priori knowledge of the details localization. The representation of the CG potential in this new efficientmore » orthonormal basis leads to a compression of the signal information in few large expansion coefficients. The multiresolution property of the wavelet transform allows to isolate and remove the noise from the CG force-field reconstruction by thresholding the basis function coefficients from each frequency band independently. We discuss the implementation of our wavelet-based MSCG approach and demonstrate its accuracy using two different condensed-phase systems, i.e. liquid water and methanol. Simulations of liquid argon have also been performed using a one-to-one mapping between atomistic and CG sites. The latter model allows to verify the accuracy of the method and to test different choices of wavelet families. Furthermore, the results of the computer simulations show that the efficiency and sparsity of the representation of the CG force field can be traced back to the mathematical properties of the chosen family of wavelets. This result is in agreement with what is known from the theory of multiresolution analysis of signals.« less

The grain-size lineup: A test of a novel eyewitness identification procedure.

PubMed

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).

A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization

NASA Astrophysics Data System (ADS)

Li, Zhen; Bian, Xin; Yang, Xiu; Karniadakis, George Em

2016-07-01

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.

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

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

Trément, Sébastien; Rousseau, Bernard, E-mail: bernard.rousseau@u-psud.fr; Schnell, Benoît

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 levelmore » 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.« less

A comparative study of coarse-graining methods for polymeric fluids: Mori-Zwanzig vs. iterative Boltzmann inversion vs. stochastic parametric optimization.

PubMed

Li, Zhen; Bian, Xin; Yang, Xiu; Karniadakis, George Em

2016-07-28

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.

Theory of wavelet-based coarse-graining hierarchies for molecular dynamics.

PubMed

Rinderspacher, Berend Christopher; Bardhan, Jaydeep P; Ismail, Ahmed E

2017-07-01

We present a multiresolution approach to compressing the degrees of freedom and potentials associated with molecular dynamics, such as the bond potentials. The approach suggests a systematic way to accelerate large-scale molecular simulations with more than two levels of coarse graining, particularly applications of polymeric materials. In particular, we derive explicit models for (arbitrarily large) linear (homo)polymers and iterative methods to compute large-scale wavelet decompositions from fragment solutions. This approach does not require explicit preparation of atomistic-to-coarse-grained mappings, but instead uses the theory of diffusion wavelets for graph Laplacians to develop system-specific mappings. Our methodology leads to a hierarchy of system-specific coarse-grained degrees of freedom that provides a conceptually clear and mathematically rigorous framework for modeling chemical systems at relevant model scales. The approach is capable of automatically generating as many coarse-grained model scales as necessary, that is, to go beyond the two scales in conventional coarse-grained strategies; furthermore, the wavelet-based coarse-grained models explicitly link time and length scales. Furthermore, a straightforward method for the reintroduction of omitted degrees of freedom is presented, which plays a major role in maintaining model fidelity in long-time simulations and in capturing emergent behaviors.

Mechanical response of two polyimides through coarse-grained molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Sudarkodi, V.; Sooraj, K.; Nair, Nisanth N.; Basu, Sumit; Parandekar, Priya V.; Sinha, Nishant K.; Prakash, Om; Tsotsis, Tom

2018-03-01

Coarse-grained molecular dynamics (MD) simulations allow us to predict the mechanical responses of polymers, starting merely with a description of their molecular architectures. It is interesting to ask whether, given two competing molecular architectures, coarse-grained MD simulations can predict the differences that can be expected in their mechanical responses. We have studied two crosslinked polyimides PMR15 and HFPE52—both used in high- temperature applications—to assess whether the subtle differences in their uniaxial stress-strain responses, revealed by experiments, can be reproduced by carefully coarse-grained MD models. The coarse graining procedure for PMR15 is outlined in this work, while the coarse grain forcefields for HFPE52 are borrowed from an earlier one (Pandiyan et al 2015 Macromol. Theory Simul. 24 513-20). We show that the stress-strain responses of both these polyimides are qualitatively reproduced, and important insights into their deformation and failure mechanisms are obtained. More importantly, the differences in the molecular architecture between the polyimides carry over to the differences in the stress-strain responses in a manner that parallels the experimental results. A critical assessment of the successes and shortcomings of predicting mechanical responses through coarse-grained MD simulations has been made.

The Renormalization Group and Its Applications to Generating Coarse-Grained Models of Large Biological Molecular Systems.

PubMed

Koehl, Patrice; Poitevin, Frédéric; Navaza, Rafael; Delarue, Marc

2017-03-14

Understanding the dynamics of biomolecules is the key to understanding their biological activities. Computational methods ranging from all-atom molecular dynamics simulations to coarse-grained normal-mode analyses based on simplified elastic networks provide a general framework to studying these dynamics. Despite recent successes in studying very large systems with up to a 100,000,000 atoms, those methods are currently limited to studying small- to medium-sized molecular systems due to computational limitations. One solution to circumvent these limitations is to reduce the size of the system under study. In this paper, we argue that coarse-graining, the standard approach to such size reduction, must define a hierarchy of models of decreasing sizes that are consistent with each other, i.e., that each model contains the information of the dynamics of its predecessor. We propose a new method, Decimate, for generating such a hierarchy within the context of elastic networks for normal-mode analysis. This method is based on the concept of the renormalization group developed in statistical physics. We highlight the details of its implementation, with a special focus on its scalability to large systems of up to millions of atoms. We illustrate its application on two large systems, the capsid of a virus and the ribosome translation complex. We show that highly decimated representations of those systems, containing down to 1% of their original number of atoms, still capture qualitatively and quantitatively their dynamics. Decimate is available as an OpenSource resource.

Molecular Simulation Studies of Covalently and Ionically Grafted Nanoparticles

NASA Astrophysics Data System (ADS)

Hong, Bingbing

Solvent-free covalently- or ionically-grafted nanoparticles (CGNs and IGNs) are a new class of organic-inorganic hybrid composite materials exhibiting fluid-like behaviors around room temperature. With similar structures to prior systems, e.g. nanocomposites, neutral or charged colloids, ionic liquids, etc, CGNs and IGNs inherit the functionality of inorganic nanopariticles, the facile processibility of polymers, as well as conductivity and nonvolatility from their constituent materials. In spite of the extensive prior experimental research having covered synthesis and measurements of thermal and dynamic properties, little progress in understanding of these new materials at the molecular level has been achieved, because of the lack of simulation work in this new area. Atomistic and coarse-grained molecular dynamics simulations have been performed in this thesis to investigate the thermodynamics, structure, and dynamics of these systems and to seek predictive methods predictable for their properties. Starting from poly(ethylene oxide) oligomers (PEO) melts, we established atomistic models based on united-atom representations of methylene. The Green-Kubo and Einstein-Helfand formulas were used to calculate the transport properties. The simulations generate densities, viscosities, diffusivities, in good agreement with experimental data. The chain-length dependence of the transport properties suggests that neither Rouse nor reptation models are applicable in the short-chain regime investigated. Coupled with thermodynamic integration methods, the models give good predictions of pressure-composition-density relations for CO 2 + PEO oligomers. Water effects on the Henry's constant of CO 2 in PEO have also been investigated. The dependence of the calculated Henry's constants on the weight percentage of water falls on a temperature-dependent master curve, irrespective of PEO chain length. CGNs are modeled by the inclusion of solid-sphere nanoparticles into the atomistic oligomers. The calculated viscosities from Green-Kubo relationships and temperature extrapolation are of the same order of magnitude as experimental values, but show a smaller activation energy relative to real CGNs systems. Grafted systems have higher viscosities, smaller diffusion coefficients, and slower chain dynamics than the ungrafted counterparts - nanocomposites - at high temperatures. At lower temperatures, grafted systems exhibit faster dynamics for both nanoparticles and chains relative to ungrafted systems, because of lower aggregation of nanoparticles and enhanced correlations between nanoparticles and chains. This agrees with the experimental observation that the new materials have liquid-like behavior in the absence of a solvent. To lower the simulated temperatures into the experimental range, we established a coarse-grained CGNs model by matching structural distribution functions to atomistic simulation data. In contrast with linear polymer systems, for which coarse-graining always accelerate dynamics, coarse-graining of grafted nanoparticles can either accelerate or slowdown the core motions, depending on the length of the grafted chains. This can be qualitatively predicted by a simple transition-state theory. Similar atomistic models to CGNs were developed for IGNs, with ammonium counterions described by an explicit-hydrogen way; these were in turn compared with "generic" coarse-grained IGNs. The elimination of chemical details in the coarse-grained models does not bring in qualitative changes to the radial distribution functions and diffusion of atomistic IGNs, but saves considerable simulation resources and make simulations near room temperatures affordable. The chain counterions in both atomistic and coarse-grained models are mobile, moving from site to site and from nanoparticle to nanoparticle. At the same temperature and the same core volume fractions, the nanoparticle diffusivities in coarse-grained IGNs are slower by a factor ten than the cores of CGNs. The coarse-grained IGNs models are later used to investigate the system dynamics through analysis of the dependence on temperature and structural parameters of the transport properties (self-diffusion coefficients, viscosities and conductivities). Further, migration kinetics of oligomeric counterions is analyzed in a manner analogous to unimer exchange between micellar aggregates. The counterion migrations follow the "double-core" mechanism and are kinetically controlled by neighboring-core collisions. (Abstract shortened by UMI.)

Dissipative particle dynamics simulations of polymer chains: scaling laws and shearing response compared to DNA experiments.

PubMed

Symeonidis, Vasileios; Em Karniadakis, George; Caswell, Bruce

2005-08-12

Dissipative particle dynamics simulations of several bead-spring representations of polymer chains in dilute solution are used to demonstrate the correct static scaling laws for the radius of gyration. Shear flow results for the wormlike chain simulating single DNA molecules compare well with average extensions from experiments, irrespective of the number of beads. However, coarse graining with more than a few beads degrades the agreement of the autocorrelation of the extension.

Theory of Wavelet-Based Coarse-Graining Hierarchies for Molecular Dynamics

DTIC Science & Technology

2017-04-01

resolution. ............................................... 15 Fig. 6 Fourier transform of the y-component of 1,000 atoms in crystalline PE (100,800 atoms...of magnitude of optimal representation. . 16 Fig. 7 Top row: Fourier transform of the y-component of a 100,800 atom crystalline PE sampled at 1 fs. 3... transform of the z-component of alanine dipeptide in vacuum excluding zero frequency to allow detail at other frequencies. MD at 500 K and 1 atm. Left

Effects and limitations of a nucleobase-driven backmapping procedure for nucleic acids using steered molecular dynamics.

PubMed

Poblete, Simón; Bottaro, Sandro; Bussi, Giovanni

2018-03-29

Coarse-grained models can be of great help to address the problem of structure prediction in nucleic acids. On one hand they can make the prediction more efficient, while on the other hand they can also help to identify the essential degrees of freedom and interactions for the description of a number of structures. With the aim to provide an all-atom representation in an explicit solvent to the predictions of our SPlit and conQueR (SPQR) coarse-grained model of RNA, we recently introduced a backmapping procedure which enforces the predicted structure into an atomistic one by means of steered molecular dynamics. These simulations minimize the ERMSD, a particular metric which deals exclusively with the relative arrangement of nucleobases, between the atomistic representation and the target structure. In this paper, we explore the effects of this approach on the resulting interaction networks and backbone conformations by applying it on a set of fragments using as a target their native structure. We find that the geometry of the target structures can be reliably recovered, with limitations in the regions with unpaired bases such as bulges. In addition, we observe that the folding pathway can also change depending on the parameters used in the definition of the ERMSD and the use of other metrics such as the RMSD. Copyright © 2017 Elsevier Inc. All rights reserved.

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

PubMed

Müller, Erich A; Jackson, George

2014-01-01

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

Cyclic hardening behavior of extruded ZK60 magnesium alloy with different grain sizes

NASA Astrophysics Data System (ADS)

Zhang, Lixin; Zhang, Wencong; Chen, Wenzhen; Wang, Wenke

2018-04-01

Montonic and fully reversed strain-controlled cyclic deformation experiments were conducted on extruded ZK60 magnesium alloy with two different grain sizes in ambient air. Results revealed that the hardening rates of the ZK60 magnesium alloy rods with fine grain and coarse grain in the monotonic deformation and the fully reversed strain-controlled cyclic deformation were opposite along the extrusion direction. Electron Backscatter Diffration analysis revealed that fine grains were more easily rotated than coarse grains under the cyclic deformation. Under the twinning and detwinning process of the cyclic deformation at a large strain amplitude, the coarse grained ZK60 magnesium alloys were more prone to tension twinning {10-12}<10-11> and more residual twins were observed. Texture hardening of coarse grained magnesium alloy was more obvious in cyclic defromation than fine-grained magnesium alloy.

Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases.

PubMed

Fraaije, Johannes G E M; van Male, Jan; Becherer, Paul; Serral Gracià, Rubèn

2016-12-27

We calibrate coarse-grained interaction potentials suitable for screening large data sets in top-down fashion. Three new algorithms are introduced: (i) automated decomposition of molecules into coarse-grained units (fragmentation); (ii) Coarse-Grained Reference Interaction Site Model-Hypernetted Chain (CG RISM-HNC) as an intermediate proxy for dissipative particle dynamics (DPD); and (iii) a simple top-down coarse-grained interaction potential/model based on activity coefficient theories from engineering (using COSMO-RS). We find that the fragment distribution follows Zipf and Heaps scaling laws. The accuracy in Gibbs energy of mixing calculations is a few tenths of a kilocalorie per mole. As a final proof of principle, we use full coarse-grained sampling through DPD thermodynamics integration to calculate log P OW for 4627 compounds with an average error of 0.84 log unit. The computational speeds per calculation are a few seconds for CG RISM-HNC and a few minutes for DPD thermodynamic integration.

Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies

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

Salerno, K. Michael; Agrawal, Anupriya; Perahia, Dvora

2016-02-05

Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and 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 linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion ismore » used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.« less

Visual perception from the perspective of a representational, non-reductionistic, level-dependent account of perception and conscious awareness

PubMed Central

Overgaard, Morten; Mogensen, Jesper

2014-01-01

This article proposes a new model to interpret seemingly conflicting evidence concerning the correlation of consciousness and neural processes. Based on an analysis of research of blindsight and subliminal perception, the reorganization of elementary functions and consciousness framework suggests that mental representations consist of functions at several different levels of analysis, including truly localized perceptual elementary functions and perceptual algorithmic modules, which are interconnections of the elementary functions. We suggest that conscious content relates to the ‘top level’ of analysis in a ‘situational algorithmic strategy’ that reflects the general state of an individual. We argue that conscious experience is intrinsically related to representations that are available to guide behaviour. From this perspective, we find that blindsight and subliminal perception can be explained partly by too coarse-grained methodology, and partly by top-down enhancing of representations that normally would not be relevant to action. PMID:24639581

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

NASA Astrophysics Data System (ADS)

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.

Hierarchical Protein Free Energy Landscapes from Variationally Enhanced Sampling.

PubMed

Shaffer, Patrick; Valsson, Omar; Parrinello, Michele

2016-12-13

In recent work, we demonstrated that it is possible to obtain approximate representations of high-dimensional free energy surfaces with variationally enhanced sampling ( Shaffer, P.; Valsson, O.; Parrinello, M. Proc. Natl. Acad. Sci. , 2016 , 113 , 17 ). The high-dimensional spaces considered in that work were the set of backbone dihedral angles of a small peptide, Chignolin, and the high-dimensional free energy surface was approximated as the sum of many two-dimensional terms plus an additional term which represents an initial estimate. In this paper, we build on that work and demonstrate that we can calculate high-dimensional free energy surfaces of very high accuracy by incorporating additional terms. The additional terms apply to a set of collective variables which are more coarse than the base set of collective variables. In this way, it is possible to build hierarchical free energy surfaces, which are composed of terms that act on different length scales. We test the accuracy of these free energy landscapes for the proteins Chignolin and Trp-cage by constructing simple coarse-grained models and comparing results from the coarse-grained model to results from atomistic simulations. The approach described in this paper is ideally suited for problems in which the free energy surface has important features on different length scales or in which there is some natural hierarchy.

Discrete Molecular Dynamics Approach to the Study of Disordered and Aggregating Proteins.

PubMed

Emperador, Agustí; Orozco, Modesto

2017-03-14

We present a refinement of the Coarse Grained PACSAB force field for Discrete Molecular Dynamics (DMD) simulations of proteins in aqueous conditions. As the original version, the refined method provides good representation of the structure and dynamics of folded proteins but provides much better representations of a variety of unfolded proteins, including some very large, impossible to analyze by atomistic simulation methods. The PACSAB/DMD method also reproduces accurately aggregation properties, providing good pictures of the structural ensembles of proteins showing a folded core and an intrinsically disordered region. The combination of accuracy and speed makes the method presented here a good alternative for the exploration of unstructured protein systems.

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

Li, Zhen; Bian, Xin; Yang, Xiu

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamics basedmore » on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models are not interchangeable. If the free parameters are properly selected, the reverse CG procedure also yields an effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.« less

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

Li, Zhen; Bian, Xin; Karniadakis, George Em, E-mail: george-karniadakis@brown.edu

We construct effective coarse-grained (CG) models for polymeric fluids by employing two coarse-graining strategies. The first one is a forward-coarse-graining procedure by the Mori-Zwanzig (MZ) projection while the other one applies a reverse-coarse-graining procedure, such as the iterative Boltzmann inversion (IBI) and the stochastic parametric optimization (SPO). More specifically, we perform molecular dynamics (MD) simulations of star polymer melts to provide the atomistic fields to be coarse-grained. Each molecule of a star polymer with internal degrees of freedom is coarsened into a single CG particle and the effective interactions between CG particles can be either evaluated directly from microscopic dynamicsmore » based on the MZ formalism, or obtained by the reverse methods, i.e., IBI and SPO. The forward procedure has no free parameters to tune and recovers the MD system faithfully. For the reverse procedure, we find that the parameters in CG models cannot be selected arbitrarily. If the free parameters are properly defined, the reverse CG procedure also yields an accurate effective potential. Moreover, we explain how an aggressive coarse-graining procedure introduces the many-body effect, which makes the pairwise potential invalid for the same system at densities away from the training point. From this work, general guidelines for coarse-graining of polymeric fluids can be drawn.« less

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

NASA Astrophysics Data System (ADS)

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 methods through applications to representative atomic structures and we discuss extensions to the validation process for molecular models of polymer structures encountered in certain semiconductor nanomanufacturing processes. The powerful method of model plausibility as a means for selecting interaction potentials for coarse-grained models is discussed in connection with a coarse-grained hexane molecule. Discussions of how all-atom information is used to construct priors are contained in an appendix.

The balance between keystone clustering and bed roughness in experimental step-pool stabilization

NASA Astrophysics Data System (ADS)

Johnson, J. P.

2016-12-01

Predicting how mountain channels will respond to environmental perturbations such as floods requires an improved quantitative understanding of morphodynamic feedbacks among bed topography, surface grain size and sediment sorting. In boulder-rich gravel streams, transport and sorting often lead to the development of step pool morphologies, which are expressed both in bed topography and coarse grain clustering. Bed stability is difficult to measure, and is sometimes inferred from the presence of step pools. I use scaled flume experiments to explore feedbacks among surface grain sizes, coarse grain clustering, bed roughness and hydraulic roughness during progressive bed stabilization and over a range of sediment transport rates. While grain clusters are sometimes identified by subjective interpretation, I quantify the degree of coarse surface grain clustering using spatial statistics, including a novel normalization of Ripley's K function. This approach is objective and provides information on the strength of clustering over a range of length scales. Flume experiments start with an initial bed surface with a broad grain size distribution and spatially random positions. Flow causes the bed surface to progressively stabilize in response to erosion, surface coarsening, roughening and grain reorganization. At 95% confidence, many but not all beds stabilized with coarse grains becoming more clustered than complete spatial randomness (CSR). I observe a tradeoff between topographic roughness and clustering. Beds that stabilized with higher degrees of coarse-grain clustering were topographically smoother, and vice-versa. Initial conditions influenced the degree of clustering at stability: Beds that happened to have fewer initial coarse grains had more coarse grain reorganization during stabilization, leading to more clustering. Finally, regressions demonstrate that clustering statistics actually predict hydraulic roughness significantly better than does D84 (the size at which 84% of grains are smaller). In the experimental data, the spatial organization of surface grains is a stronger control on flow characteristics than the size of surface grains.

Multiscale simulation of molecular processes in cellular environments.

PubMed

Chiricotto, Mara; Sterpone, Fabio; Derreumaux, Philippe; Melchionna, Simone

2016-11-13

We describe the recent advances in studying biological systems via multiscale simulations. Our scheme is based on a coarse-grained representation of the macromolecules and a mesoscopic description of the solvent. The dual technique handles particles, the aqueous solvent and their mutual exchange of forces resulting in a stable and accurate methodology allowing biosystems of unprecedented size to be simulated.This article is part of the themed issue 'Multiscale modelling at the physics-chemistry-biology interface'. © 2016 The Author(s).

Lennard-Jones type pair-potential method for coarse-grained lipid bilayer membrane simulations in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, S.-P.; Peng, Z.; Yuan, H.; Kfoury, R.; Young, Y.-N.

2017-01-01

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 ∼ 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane, such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity Yuan et al. (2010). In this work we implement such an interaction potential in LAMMPS to simulate large-scale lipid systems such as a giant unilamellar vesicle (GUV) and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for RBC dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. To demonstrate that the proposed methods do capture the observed dynamics of vesicles and RBCs, we focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with enclosed volume; 2. RBC shape transitions with different enclosed volume. Finally utilizing the parallel computing capability in LAMMPS, we provide some timing results for parallel coarse-grained simulations to illustrate that it is possible to use LAMMPS to simulate large-scale realistic complex biological membranes for more than 1 ms.

Interlaced coarse-graining for the dynamical cluster approximation

NASA Astrophysics Data System (ADS)

Haehner, Urs; Staar, Peter; Jiang, Mi; Maier, Thomas; Schulthess, Thomas

The negative sign problem remains a challenging limiting factor in quantum Monte Carlo simulations of strongly correlated fermionic many-body systems. The dynamical cluster approximation (DCA) makes this problem less severe by coarse-graining the momentum space to map the bulk lattice to a cluster embedded in a dynamical mean-field host. Here, we introduce a new form of an interlaced coarse-graining and compare it with the traditional coarse-graining. We show that it leads to more controlled results with weaker cluster shape and smoother cluster size dependence, which with increasing cluster size converge to the results obtained using the standard coarse-graining. In addition, the new coarse-graining reduces the severity of the fermionic sign problem. Therefore, it enables calculations on much larger clusters and can allow the evaluation of the exact infinite cluster size result via finite size scaling. To demonstrate this, we study the hole-doped two-dimensional Hubbard model and show that the interlaced coarse-graining in combination with the DCA+ algorithm permits the determination of the superconducting Tc on cluster sizes, for which the results can be fitted with the Kosterlitz-Thouless scaling law. This research used resources of the Oak Ridge Leadership Computing Facility (OLCF) awarded by the INCITE program, and of the Swiss National Supercomputing Center. OLCF is a DOE Office of Science User Facility supported under Contract DE-AC05-00OR22725.

Introduction of steered molecular dynamics into UNRES coarse-grained simulations package.

PubMed

Sieradzan, Adam K; Jakubowski, Rafał

2017-03-30

In this article, an implementation of steered molecular dynamics (SMD) in coarse-grain UNited RESidue (UNRES) simulations package is presented. Two variants of SMD have been implemented: with a constant force and a constant velocity. The huge advantage of SMD implementation in the UNRES force field is that it allows to pull with the speed significantly lower than the accessible pulling speed in simulations with all-atom representation of a system, with respect to a reasonable computational time. Therefore, obtaining pulling speed closer to those which appear in the atomic force spectroscopy is possible. The newly implemented method has been tested for behavior in a microcanonical run to verify the influence of introduction of artificial constrains on keeping total energy of the system. Moreover, as time dependent artificial force was introduced, the thermostat behavior was tested. The new method was also tested via unfolding of the Fn3 domain of human contactin 1 protein and the I27 titin domain. Obtained results were compared with Gø-like force field, all-atom force field, and experimental results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Parametrization of Backbone Flexibility in a Coarse-Grained Force Field for Proteins (COFFDROP) Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of All Possible Two-Residue Peptides.

PubMed

Frembgen-Kesner, Tamara; Andrews, Casey T; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A; Jain, Aakash; Olayiwola, Oluwatoni J; Weishaar, Mitch R; Elcock, Adrian H

2015-05-12

Recently, we reported the parametrization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral, and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral, and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downward in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multidomain proteins connected by flexible linkers.

Magma Mixing: Magmatic Enclaves in Morne Micotrin, Dominica

NASA Astrophysics Data System (ADS)

Hickernell, S.; Frey, H. M.; Manon, M. R. F.; Waters, L. E.

2017-12-01

Magmatic enclaves in volcanic rocks provide direct evidence of magma mingling/mixing within a magma reservoir and may reinvigorate the system and trigger eruption, as documented at the Soufriere Hills in Montserrat. Lava domes on the neighboring island of Dominica also contain multiple enclave populations and may be evidence for similar magma chamber processes. The central dome of Micotrin is at the head of the Roseau Valley, which was filled with 3 km3 of pyroclastic deposits from eruptions spanning 65 - 25 ka. There appear to be two distinct types of enclaves in the crystal-rich Micotrin andesites (60 wt% SiO2), fine-grained and coarse-grained. Fine-grained mafic enclaves (52 wt% SiO2) vary in size from 1 to 15 cm in diameter, whereas the coarse-grained enclaves are generally larger and range from 3-20 cm. Fine-grained enclaves are saturated in plag (35%) + opx (35%) + cpx (20%) + oxides (10%). Average pyroxenes are 0.01 to 0.02 cm in size, whereas plagioclase averages 0.05 cm and up to 0.1 cm. The texture of the fine-grained enclaves is cumulate-like, devoid of microlites and matrix glass. Coarse-grained enclaves lack cpx and have different modal abundances and textures: plag (75%) + opx (10%) + oxides (5%) + plag microlites (10%). Plagioclase are 0.1 cm in size and orthopyroxenes average 0.05 cm. The coarse-grained enclaves are highly vesicular, a notable difference from the host as well as the fine-grained enclaves. The boundaries of both the fine- and coarse-grained enclaves are quite sharp and distinct and there do not appear to be enclave minerals disaggregated in the host rock. Temperatures were determined by two oxides. The fine-grained enclaves had two populations of magnetite, yielding 847 + 21° and 920 + 17°C. The coarse-grained enclave was 890 + 42 °C, but the oxides were extensively exsolved. Plagioclase composition in both coarse and fine-grained samples was comparable, ranging from An50 to An80. Despite compositional similarity the textures of the plagioclase are distinctive. Fine-grained enclave plagioclase has patchy, uneven zoning, whereas coarse-grained enclave plagioclase has oscillatory zoning. The presence of these enclaves indicates that there may be several different magma inputs contributing to the system that is feeding Micotrin, and the injection of these unique magmas may be eruption triggers.

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

NASA Astrophysics Data System (ADS)

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.

Nonlinear evolution of coarse-grained quantum systems with generalized purity constraints

NASA Astrophysics Data System (ADS)

Burić, Nikola

2010-12-01

Constrained quantum dynamics is used to propose a nonlinear dynamical equation for pure states of a generalized coarse-grained system. The relevant constraint is given either by the generalized purity or by the generalized invariant fluctuation, and the coarse-grained pure states correspond to the generalized coherent, i.e. generalized nonentangled states. Open system model of the coarse-graining is discussed. It is shown that in this model and in the weak coupling limit the constrained dynamical equations coincide with an equation for pointer states, based on Hilbert-Schmidt distance, that was previously suggested in the context of the decoherence theory.

Performance Comparison of Systematic Methods for Rigorous Definition of Coarse-Grained Sites of Large Biomolecules.

PubMed

Zhang, Yuwei; Cao, Zexing; Zhang, John Zenghui; Xia, Fei

2017-02-27

Construction of coarse-grained (CG) models for large biomolecules used for multiscale simulations demands a rigorous definition of CG sites for them. Several coarse-graining methods such as the simulated annealing and steepest descent (SASD) based on the essential dynamics coarse-graining (ED-CG) or the stepwise local iterative optimization (SLIO) based on the fluctuation maximization coarse-graining (FM-CG), were developed to do it. However, the practical applications of these methods such as SASD based on ED-CG are subject to limitations because they are too expensive. In this work, we extend the applicability of ED-CG by combining it with the SLIO algorithm. A comprehensive comparison of optimized results and accuracy of various algorithms based on ED-CG show that SLIO is the fastest as well as the most accurate algorithm among them. ED-CG combined with SLIO could give converged results as the number of CG sites increases, which demonstrates that it is another efficient method for coarse-graining large biomolecules. The construction of CG sites for Ras protein by using MD fluctuations demonstrates that the CG sites derived from FM-CG can reflect the fluctuation properties of secondary structures in Ras accurately.

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

2016-11-01

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume. This work is funded by NSF under Grant DMS-1222550.

Brownian dynamics simulations of lipid bilayer membrane with hydrodynamic interactions in LAMMPS

NASA Astrophysics Data System (ADS)

Fu, Szu-Pei; Young, Yuan-Nan; Peng, Zhangli; Yuan, Hongyan

Lipid bilayer membranes have been extensively studied by coarse-grained molecular dynamics simulations. Numerical efficiency has been reported in the cases of aggressive coarse-graining, where several lipids are coarse-grained into a particle of size 4 6 nm so that there is only one particle in the thickness direction. Yuan et al. proposed a pair-potential between these one-particle-thick coarse-grained lipid particles to capture the mechanical properties of a lipid bilayer membrane (such as gel-fluid-gas phase transitions of lipids, diffusion, and bending rigidity). In this work we implement such interaction potential in LAMMPS to simulate large-scale lipid systems such as vesicles and red blood cells (RBCs). We also consider the effect of cytoskeleton on the lipid membrane dynamics as a model for red blood cell (RBC) dynamics, and incorporate coarse-grained water molecules to account for hydrodynamic interactions. The interaction between the coarse-grained water molecules (explicit solvent molecules) is modeled as a Lennard-Jones (L-J) potential. We focus on two sets of LAMMPS simulations: 1. Vesicle shape transitions with varying enclosed volume; 2. RBC shape transitions with different enclosed volume.

Deformation in Metallic Glass: Connecting Atoms to Continua

NASA Astrophysics Data System (ADS)

Hinkle, Adam R.; Falk, Michael L.; Rycroft, Chris H.; Shields, Michael D.

Metallic glasses like other amorphous solids experience strain localization as the primary mode of failure. However, the development of continuum constitutive laws which provide a quantitative description of disorder and mechanical deformation remains an open challenge. Recent progress has shown the necessity of accurately capturing fluctuations in material structure, in particular the statistical changes in potential energy of the atomic constituents during the non-equilibrium process of applied shear. Here we directly cross-compare molecular dynamics shear simulations of a ZrCu glass with continuum shear transformation zone (STZ) theory representations. We present preliminary results for a methodology to coarse-grain detailed molecular dynamics data with the goal of initializing a continuum representation in the STZ theory. NSF Grants Awards 1107838, 1408685, and 0801471.

Comparison of corrosion behavior between coarse grained and nano/ultrafine grained alloy 690

NASA Astrophysics Data System (ADS)

Jinlong, Lv; Tongxiang, Liang; Chen, Wang; Ting, Guo

2016-01-01

The effect of grain refinement on corrosion resistance of alloy 690 was investigated. The electron work function value of coarse grained alloy 690 was higher than that of nano/ultrafine grained one. The grain refinement reduced the electron work function of alloy 690. The passive films formed on coarse grained and nano/ultrafine grained alloy 690 in borate buffer solution were studied by potentiodynamic curves and electrochemical impedance spectroscopy and X-ray photoelectron spectroscopy. The results showed that the grain refinement improved corrosion resistance of alloy 690. This was attributed to the fact that grain refinement promoted the enrichment of Cr2O3 and inhibited Cr(OH)3 in the passive film. More Cr2O3 in passive film could significantly improve the corrosion resistance of the nano/ultrafine grained alloy 690.

Quantum decimation in Hilbert space: Coarse graining without structure

NASA Astrophysics Data System (ADS)

Singh, Ashmeet; Carroll, Sean M.

2018-03-01

We present a technique to coarse grain quantum states in a finite-dimensional Hilbert space. Our method is distinguished from other approaches by not relying on structures such as a preferred factorization of Hilbert space or a preferred set of operators (local or otherwise) in an associated algebra. Rather, we use the data corresponding to a given set of states, either specified independently or constructed from a single state evolving in time. Our technique is based on principle component analysis (PCA), and the resulting coarse-grained quantum states live in a lower-dimensional Hilbert space whose basis is defined using the underlying (isometric embedding) transformation of the set of fine-grained states we wish to coarse grain. Physically, the transformation can be interpreted to be an "entanglement coarse-graining" scheme that retains most of the global, useful entanglement structure of each state, while needing fewer degrees of freedom for its reconstruction. This scheme could be useful for efficiently describing collections of states whose number is much smaller than the dimension of Hilbert space, or a single state evolving over time.

Fast and accurate grid representations for atom-based docking with partner flexibility.

PubMed

de Vries, Sjoerd J; Zacharias, Martin

2017-06-30

Macromolecular docking methods can broadly be divided into geometric and atom-based methods. Geometric methods use fast algorithms that operate on simplified, grid-like molecular representations, while atom-based methods are more realistic and flexible, but far less efficient. Here, a hybrid approach of grid-based and atom-based docking is presented, combining precalculated grid potentials with neighbor lists for fast and accurate calculation of atom-based intermolecular energies and forces. The grid representation is compatible with simultaneous multibody docking and can tolerate considerable protein flexibility. When implemented in our docking method ATTRACT, grid-based docking was found to be ∼35x faster. With the OPLSX forcefield instead of the ATTRACT coarse-grained forcefield, the average speed improvement was >100x. Grid-based representations may allow atom-based docking methods to explore large conformational spaces with many degrees of freedom, such as multiple macromolecules including flexibility. This increases the domain of biological problems to which docking methods can be applied. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Coarse-grained Mineral Dust Deposition in Alpine Lake Sediments: Implications for Regional Drought Patterns and Land-use Changes in the Southwest USA

NASA Astrophysics Data System (ADS)

Pedraza, A.; Kingsley, C.; Marchitto, T. M., Jr.; Lora, J. M.; Pollen, A.; Vollmer, T.; Leithold, E. L.; Mitchell, J.; Tripati, A. K.; Bhattacharya, A.

2017-12-01

Mineral dust accumulation is often causally associated with aridity. However, the relation might not be as straightforward. Consideration of grain sizes and geochemical fingerprinting of the coarse grain fraction will clearly have an impact on how we interpret the sedimentary record of mineral dust in depositional environments e.g. coarse grain fractions of mineral dust would most certainly be transported over relatively short distances and as such in depositional environments, the depositional rate of coarse grains must be determined in order to reliably understand erosional patterns associated with meteorological events (such as frequency of intense wind events such as tornadoes), climatological phenomenon (such as regional droughts) as well as more recently land-use changes. In this study we separate the two size fractions of mineral dust accumulation- fine fraction (typically <4 microns) and coarse fraction (typically >25 microns using grain size analysis from well-studied cores collected from several lake sites distributed across the western southwestern and the Great Plain regions; furthermore we use trace element analysis in each size fraction to identify contributing source regions. We find evidence that the coarser-grain size fraction in the studied lake cores could be of regional origin (and not just local in orgin);. the coarser fraction also appears to be related to intense meteorological events (i.e., the occurrence of cyclones). Analysis is underway to understand the impact of land-use changes on coarse grain fraction

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

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

Vögele, Martin; Department of Theoretical Biophysics, Max Planck Institute of Biophysics, Frankfurt a. M.; Holm, Christian

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 aremore » 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.« less

A coarse-grained model of the effective interaction for charged amino acid residues and its application to formation of GCN4-pLI tetramer

NASA Astrophysics Data System (ADS)

Kawaguchi, Kazutomo; Nakagawa, Satoshi; Kurniawan, Isman; Kodama, Koichi; Arwansyah, Muhammad Saleh; Nagao, Hidemi

2018-03-01

We present a simple coarse-grained model of the effective interaction for charged amino acid residues, such as Glu and Lys, in a water solvent. The free-energy profile as a function of the distance between two charged amino acid side-chain analogues in an explicit water solvent is calculated with all-atom molecular dynamics simulation and thermodynamic integration method. The calculated free-energy profile is applied to the coarse-grained potential of the effective interaction between two amino acid residues. The Langevin dynamics simulations with our coarse-grained potential are performed for association of a small protein complex, GCN4-pLI tetramer. The tetramer conformation reproduced by our coarse-grained model is similar to the X-ray crystallographic structure. We show that the effective interaction between charged amino acid residues stabilises association and orientation of protein complex. We also investigate the association pathways of GCN4-pLI tetramer.

Measurement of entanglement entropy in the two-dimensional Potts model using wavelet analysis.

PubMed

Tomita, Yusuke

2018-05-01

A method is introduced to measure the entanglement entropy using a wavelet analysis. Using this method, the two-dimensional Haar wavelet transform of a configuration of Fortuin-Kasteleyn (FK) clusters is performed. The configuration represents a direct snapshot of spin-spin correlations since spin degrees of freedom are traced out in FK representation. A snapshot of FK clusters loses image information at each coarse-graining process by the wavelet transform. It is shown that the loss of image information measures the entanglement entropy in the Potts model.

High-Resolution Coarse-Grained Modeling Using Oriented Coarse-Grained Sites.

PubMed

Haxton, Thomas K

2015-03-10

We introduce a method to bring nearly atomistic resolution to coarse-grained models, and we apply the method to proteins. Using a small number of coarse-grained sites (about one per eight atoms) but assigning an independent three-dimensional orientation to each site, we preferentially integrate out stiff degrees of freedom (bond lengths and angles, as well as dihedral angles in rings) that are accurately approximated by their average values, while retaining soft degrees of freedom (unconstrained dihedral angles) mostly responsible for conformational variability. We demonstrate that our scheme retains nearly atomistic resolution by mapping all experimental protein configurations in the Protein Data Bank onto coarse-grained configurations and then analytically backmapping those configurations back to all-atom configurations. This roundtrip mapping throws away all information associated with the eliminated (stiff) degrees of freedom except for their average values, which we use to construct optimal backmapping functions. Despite the 4:1 reduction in the number of degrees of freedom, we find that heavy atoms move only 0.051 Å on average during the roundtrip mapping, while hydrogens move 0.179 Å on average, an unprecedented combination of efficiency and accuracy among coarse-grained protein models. We discuss the advantages of such a high-resolution model for parametrizing effective interactions and accurately calculating observables through direct or multiscale simulations.

Reserve networks based on richness hotspots and representation vary with scale.

PubMed

Shriner, Susan A; Wilson, Kenneth R; Flather, Curtis H

2006-10-01

While the importance of spatial scale in ecology is well established, few studies have investigated the impact of data grain on conservation planning outcomes. In this study, we compared species richness hotspot and representation networks developed at five grain sizes. We used species distribution maps for mammals and birds developed by the Arizona and New Mexico Gap Analysis Programs (GAP) to produce 1-km2, 100-kmn2, 625-km2, 2500-km2, and 10,000-km2 grid cell resolution distribution maps. We used these distribution maps to generate species richness and hotspot (95th quantile) maps for each taxon in each state. Species composition information at each grain size was used to develop two types of representation networks using the reserve selection software MARXAN. Reserve selection analyses were restricted to Arizona birds due to considerable computation requirements. We used MARXAN to create best reserve networks based on the minimum area required to represent each species at least once and equal area networks based on irreplaceability values. We also measured the median area of each species' distribution included in hotspot (mammals and birds of Arizona and New Mexico) and irreplaceability (Arizona birds) networks across all species. Mean area overlap between richness hotspot reserves identified at the five grain sizes was 29% (grand mean for four within-taxon/state comparisons), mean overlap for irreplaceability reserve networks was 32%, and mean overlap for best reserve networks was 53%. Hotspots for mammals and birds showed low overlap with a mean of 30%. Comparison of hotspots and irreplaceability networks showed very low overlap with a mean of 13%. For hotspots, median species distribution area protected within reserves declined monotonically from a high of 11% for 1-km2 networks down to 6% for 10,000-km2 networks. Irreplaceability networks showed a similar, but more variable, pattern of decline. This work clearly shows that map resolution has a profound effect on conservation planning outcomes and that hotspot and representation outcomes may be strikingly dissimilar. Thus, conservation planning is scale dependent, such that reserves developed using coarse-grained data do not subsume fine-grained reserves. Moreover, preserving both full species representation and species rich areas may require combined reserve design strategies.

CAMELOT: A machine learning approach for coarse-grained simulations of aggregation of block-copolymeric protein sequences

PubMed Central

Ruff, Kiersten M.; Harmon, Tyler S.; Pappu, Rohit V.

2015-01-01

We report the development and deployment of a coarse-graining method that is well suited for computer simulations of aggregation and phase separation of protein sequences with block-copolymeric architectures. Our algorithm, named CAMELOT for Coarse-grained simulations Aided by MachinE Learning Optimization and Training, leverages information from converged all atom simulations that is used to determine a suitable resolution and parameterize the coarse-grained model. To parameterize a system-specific coarse-grained model, we use a combination of Boltzmann inversion, non-linear regression, and a Gaussian process Bayesian optimization approach. The accuracy of the coarse-grained model is demonstrated through direct comparisons to results from all atom simulations. We demonstrate the utility of our coarse-graining approach using the block-copolymeric sequence from the exon 1 encoded sequence of the huntingtin protein. This sequence comprises of 17 residues from the N-terminal end of huntingtin (N17) followed by a polyglutamine (polyQ) tract. Simulations based on the CAMELOT approach are used to show that the adsorption and unfolding of the wild type N17 and its sequence variants on the surface of polyQ tracts engender a patchy colloid like architecture that promotes the formation of linear aggregates. These results provide a plausible explanation for experimental observations, which show that N17 accelerates the formation of linear aggregates in block-copolymeric N17-polyQ sequences. The CAMELOT approach is versatile and is generalizable for simulating the aggregation and phase behavior of a range of block-copolymeric protein sequences. PMID:26723608

Enhancing the Electrochemical Behavior of Pure Copper by Cyclic Potentiodynamic Passivation: A Comparison between Coarse- and Nano-Grained Pure Copper

NASA Astrophysics Data System (ADS)

Fattah-alhosseini, Arash; Imantalab, Omid; Attarzadeh, Farid Reza

2016-10-01

Electrochemical behavior of coarse- and nano-grained pure copper were modified and improved to a large extent by the application of cyclic potentiodynamic passivation. The efficacy of this method was evaluated on the basis of grain size which is of great importance in corrosion studies. In this study, the eight passes of accumulative roll bonding process at room temperature were successfully performed to produce nano-grained pure copper. Transmission electron microscopy image indicated that the average grain size reached below 100 nm after eight passes. On the basis of cyclic voltammetry and also the electrochemical tests performed after that, it was revealed that cyclic potentiodynamic passivation had a significant improving effect on the passive behavior of both coarse- and nano-grained samples. In addition, a superior behavior of nano-grained sample in comparison to coarse-grained one was distinguished by its smaller cyclic voltammogram loops, nobler free potentials, larger capacitive arcs in the Nyquist plots, and less charge carrier densities within the passive film.

Parameterization of backbone flexibility in a coarse-grained force field for proteins (COFFDROP) derived from all-atom explicit-solvent molecular dynamics simulations of all possible two-residue peptides

PubMed Central

Frembgen-Kesner, Tamara; Andrews, Casey T.; Li, Shuxiang; Ngo, Nguyet Anh; Shubert, Scott A.; Jain, Aakash; Olayiwola, Oluwatoni; Weishaar, Mitch R.; Elcock, Adrian H.

2015-01-01

Recently, we reported the parameterization of a set of coarse-grained (CG) nonbonded potential functions, derived from all-atom explicit-solvent molecular dynamics (MD) simulations of amino acid pairs, and designed for use in (implicit-solvent) Brownian dynamics (BD) simulations of proteins; this force field was named COFFDROP (COarse-grained Force Field for Dynamic Representations Of Proteins). Here, we describe the extension of COFFDROP to include bonded backbone terms derived from fitting to results of explicit-solvent MD simulations of all possible two-residue peptides containing the 20 standard amino acids, with histidine modeled in both its protonated and neutral forms. The iterative Boltzmann inversion (IBI) method was used to optimize new CG potential functions for backbone-related terms by attempting to reproduce angle, dihedral and distance probability distributions generated by the MD simulations. In a simple test of the transferability of the extended force field, the angle, dihedral and distance probability distributions obtained from BD simulations of 56 three-residue peptides were compared to results from corresponding explicit-solvent MD simulations. In a more challenging test of the COFFDROP force field, it was used to simulate eight intrinsically disordered proteins and was shown to quite accurately reproduce the experimental hydrodynamic radii (Rhydro), provided that the favorable nonbonded interactions of the force field were uniformly scaled downwards in magnitude. Overall, the results indicate that the COFFDROP force field is likely to find use in modeling the conformational behavior of intrinsically disordered proteins and multi-domain proteins connected by flexible linkers. PMID:26574429

Detailed 3D representations for object recognition and modeling.

PubMed

Zia, M Zeeshan; Stark, Michael; Schiele, Bernt; Schindler, Konrad

2013-11-01

Geometric 3D reasoning at the level of objects has received renewed attention recently in the context of visual scene understanding. The level of geometric detail, however, is typically limited to qualitative representations or coarse boxes. This is linked to the fact that today's object class detectors are tuned toward robust 2D matching rather than accurate 3D geometry, encouraged by bounding-box-based benchmarks such as Pascal VOC. In this paper, we revisit ideas from the early days of computer vision, namely, detailed, 3D geometric object class representations for recognition. These representations can recover geometrically far more accurate object hypotheses than just bounding boxes, including continuous estimates of object pose and 3D wireframes with relative 3D positions of object parts. In combination with robust techniques for shape description and inference, we outperform state-of-the-art results in monocular 3D pose estimation. In a series of experiments, we analyze our approach in detail and demonstrate novel applications enabled by such an object class representation, such as fine-grained categorization of cars and bicycles, according to their 3D geometry, and ultrawide baseline matching.

Inverse Coarse-Graining: A New Tool for Molecular Design

DTIC Science & Technology

2010-12-16

simulations. When compared with the more general multiscale coarse-graining (MS-CG) method, the EF-CG method retains the transferable part of the CG...Y.; Yan, T.; Voth, G. A., A Multiscale coarse-graining study of liquid/vacuum interface of room-temperature ionic liquids with alkyl substituents of...Energetic Room Temperature Ionic Liquid 1-Hydroxyethyl-4Amino-1, 2, 4-Triazolium Nitrate (HEATN). J. Phys. Chem. B 2008, 112, 3121-3131. 6. Liu, P

Preparation of Entangled Polymer Melts of Various Architecture for Coarse-Grained Models

DTIC Science & Technology

2011-09-01

Simulator ( LAMMPS ). This report presents a theory overview and a manual how to use the method. 15. SUBJECT TERMS Ammunition, coarse-grained model...polymer builder, LAMMPS 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF ABSTRACT UU 18. NUMBER OF PAGES 26 19a. NAME OF RESPONSIBLE PERSON...scale Atomic/Molecular Massively Parallel Simulator ( LAMMPS ). Gel is an in house written C program of coarse- grained polymer builder, and LAMMPS is

Initial Isotopic Heterogeneities in ZAGAMI: Evidence of a Complex Magmatic History

NASA Technical Reports Server (NTRS)

Nyquist, L. E.; Shih, C.-Y.; Reese, Y. D.

2006-01-01

Interpretations of Zagami s magmatic history range from complex [1,2] to relatively simple [3]. Discordant radiometric ages led to a suggestion that the ages had been reset [4]. In an attempt to identify the mechanism, Rb-Sr isochrons were individually determined for both fine-grained and coarse-grained Zagami [5]. Ages of approx.180 Ma were obtained from both lithologies, but the initial Sr-87/Sr-86 (ISr) of the fine-grained lithology was higher by 8.6+/-0.4 e-units. Recently, a much older age of approx.4 Ga has been advocated [6]. Here, we extend our earlier investigation [5]. Rb-Sr Data: In [5] we applied identical, simplified, procedures to both lithologies to test whether a grain-size dependent process such as thermally-driven subsolidus isotopic reequilibration had caused age-resetting. Minerals were separated only by density. In the present experiment, purer mineral separates were analysed with improved techniques. Combined Rb-Sr results give ages (T) = 166+/-12 Ma and 177+/-9 Ma and I(subSr) = 0.72174+/-9 and 0.72227+/-7 for the coarse-grained and fine-grained lithologies, respectively. ISr in the fine-grained sample is thus higher than in the coarse-grained sample by 7.3+/-1.6 e-units. The results for the coarse-grained lithology are in close agreement with T = 166+/-6 Ma, ISr = 0.72157+/-8 for an adjacent sample [7] and T = 178+/-4 Ma, ISr = 0.72151+/-5 [4, adjusted] for a separate sample. Thus, fine-grained Zagami appears on average to be less typical of the bulk than coarse-grained Zagami.

Insights into the deformation behavior of the CrMnFeCoNi high-entropy alloy revealed by elevated temperature nanoindentation

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

Maier-Kiener, Verena; Schuh, Benjamin; George, Easo P.

A CrMnFeCoNi high-entropy alloy was investigated by nanoindentation from room temperature to 400 °C in the nanocrystalline state and cast plus homogenized coarse-grained state. In the latter case a < 100 >-orientated grain was selected by electron back scatter diffraction for nanoindentation. It was found that hardness decreases more strongly with increasing temperature than Young’s modulus, especially for the coarse-grained state. The modulus of the nanocrystalline state was slightly higher than that of the coarse-grained one. For the coarse-grained sample a strong thermally activated deformation behavior was found up to 100–150 °C, followed by a diminishing thermally activated contribution atmore » higher testing temperatures. For the nanocrystalline state, different temperature dependent deformation mechanisms are proposed. At low temperatures, the governing processes appear to be similar to those in the coarse-grained sample, but with increasing temperature, dislocation-grain boundary interactions likely become more dominant. Finally, at 400 °C, decomposition of the nanocrystalline alloy causes a further reduction in thermal activation. Furthermore, this is rationalized by a reduction of the deformation controlling internal length scale by precipitate formation in conjunction with a diffusional contribution.« less

Predictive coarse-graining

NASA Astrophysics Data System (ADS)

Schöberl, Markus; Zabaras, Nicholas; Koutsourelakis, Phaedon-Stelios

2017-03-01

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 [1] 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.

Predictive coarse-graining

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

Schöberl, Markus, E-mail: m.schoeberl@tum.de; Zabaras, Nicholas; Department of Aerospace and Mechanical Engineering, University of Notre Dame, 365 Fitzpatrick Hall, Notre Dame, IN 46556

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 extendedmore » 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.« less

SimRNA: a coarse-grained method for RNA folding simulations and 3D structure prediction.

PubMed

Boniecki, Michal J; Lach, Grzegorz; Dawson, Wayne K; Tomala, Konrad; Lukasz, Pawel; Soltysinski, Tomasz; Rother, Kristian M; Bujnicki, Janusz M

2016-04-20

RNA molecules play fundamental roles in cellular processes. Their function and interactions with other biomolecules are dependent on the ability to form complex three-dimensional (3D) structures. However, experimental determination of RNA 3D structures is laborious and challenging, and therefore, the majority of known RNAs remain structurally uncharacterized. Here, we present SimRNA: a new method for computational RNA 3D structure prediction, which uses a coarse-grained representation, relies on the Monte Carlo method for sampling the conformational space, and employs a statistical potential to approximate the energy and identify conformations that correspond to biologically relevant structures. SimRNA can fold RNA molecules using only sequence information, and, on established test sequences, it recapitulates secondary structure with high accuracy, including correct prediction of pseudoknots. For modeling of complex 3D structures, it can use additional restraints, derived from experimental or computational analyses, including information about secondary structure and/or long-range contacts. SimRNA also can be used to analyze conformational landscapes and identify potential alternative structures. © The Author(s) 2015. Published by Oxford University Press on behalf of Nucleic Acids Research.

Systematic methods for defining coarse-grained maps in large biomolecules.

PubMed

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.

Coarse-Grained and Atomistic Modeling of Polyimides

NASA Technical Reports Server (NTRS)

Clancy, Thomas C.; Hinkley, Jeffrey A.

2004-01-01

A coarse-grained model for a set of three polyimide isomers is developed. Each polyimide is comprised of BPDA (3,3,4,4' - biphenyltetracarboxylic dianhydride) and one of three APB isomers: 1,3-bis(4-aminophenoxy)benzene, 1,4-bis(4-aminophenoxy)benzene or 1,3-bis(3-aminophenoxy)benzene. The coarse-grained model is constructed as a series of linked vectors following the contour of the polymer backbone. Beads located at the midpoint of each vector define centers for long range interaction energy between monomer subunits. A bulk simulation of each coarse-grained polyimide model is performed with a dynamic Monte Carlo procedure. These coarsegrained models are then reverse-mapped to fully atomistic models. The coarse-grained models show the expected trends in decreasing chain dimensions with increasing meta linkage in the APB section of the repeat unit, although these differences were minor due to the relatively short chains simulated here. Considerable differences are seen among the dynamic Monte Carlo properties of the three polyimide isomers. Decreasing relaxation times are seen with increasing meta linkage in the APB section of the repeat unit.

Cross-Correlation for Automated Stitching of Two-Dimensional Multi-Tile Electron Backscatter Diffraction Data (Preprint)

DTIC Science & Technology

2012-08-01

270 350x 650 (25, 26) 2 20 Ni-15Al- 5Cr+C,B,Zr 187 x 187 500x 44 ( 4 , 11) 0.5 40 A. Coarse grain, single phase α- titanium The coarse grained... titanium alloy serves as an instructive example because, as evident in Figure 4 (a), only one triple point and one grain boundary appear in the search...wpafb.af.mil Figure 4 . Crystal orientation maps for the first (left) and second (current) tiles of (a) coarse grained α- Titanium , (b) a 2x2 array of a

Swash mark and grain flow

USGS Publications Warehouse

Sallenger,, Asbury H.

1981-01-01

Swash marks composed entirely of coarse sand are commonly found on coarse-sand beaches. These swash marks are 10 to 30 centimeters in width and a few millimeters to one centimeter in height. Previous observations, mostly on finer-sand beaches, indicate swash marks are seldom over a few millimeters in height and are commonly composed of material readily floated by surface tension (e.g., mica flakes and shell fragments). Swash marks composed of coarse sand have both fining seaward and fining with depth trends in grain size. Apparently, the leading margin of a wave upwash drives a highly concentrated flow of grains in which both grain size and grain velocity decrease with depth. Therefore, large grains are transported at greater velocities than are smaller grains. Thus, at the maximum advance of an upwash, a swash mark is deposited which has the observed fining seaward and fining with depth trends in grain size.

Textural and stable isotope studies of the Big Mike cupriferous volcanogenic massive sulfide deposit, Pershing County, Nevada.

USGS Publications Warehouse

Rye, R.O.; Roberts, R.J.; Snyder, W.S.; Lahusen, G.L.; Motica, J.E.

1984-01-01

The Big Mike deposit is a massive sulphide lens entirely within a carbonaceous argillite of the Palaeozoic Havallah pelagic sequence. The massive ore contains two generations of pyrite, a fine- and a coarse-grained variety; framboidal pyrite occurs in the surrounding carbonaceous argillite. Coarse grained pyrite is largely recrystallized fine-grained pyrite and is proportionately more abundant toward the margins of the lens. Chalcopyrite and sphalerite replace fine-grained pyrite and vein-fragmented coarse-grained pyrite. Quartz fills openings in the sulphide fabric. S-isotope data are related to sulphide mineralogy and textures. Isotopically light S in the early fine-grained pyrite was probably derived from framboidal biogenic pyrite. The S-isotope values of the later coarse-grained pyrite and chalcopyrite probably reflect a combination of reduced sea-water sulphate and igneous S. Combined S- and O-isotope and textural data accord with precipitation of fine-grained pyrite from a hydrothermal plume like those at the East Pacific Rise spreading centre at lat. 21oN. The primary material was recystallized and mineralized by later fluids of distinctly different S-isotope composition. -G.J.N.

Multiple Scales of Representation along the Hippocampal Anteroposterior Axis in Humans.

PubMed

Brunec, Iva K; Bellana, Buddhika; Ozubko, Jason D; Man, Vincent; Robin, Jessica; Liu, Zhong-Xu; Grady, Cheryl; Rosenbaum, R Shayna; Winocur, Gordon; Barense, Morgan D; Moscovitch, Morris

2018-06-13

The ability to represent the world accurately relies on simultaneous coarse and fine-grained neural information coding, capturing both gist and detail of an experience. The longitudinal axis of the hippocampus may provide a gradient of representational granularity in spatial and episodic memory in rodents and humans [1-8]. Rodent place cells in the ventral hippocampus exhibit significantly larger place fields and greater autocorrelation than those in the dorsal hippocampus [1, 9-11], which may underlie a coarser and slower changing representation of space [10, 12]. Recent evidence suggests that properties of cellular dynamics in rodents can be captured with fMRI in humans during spatial navigation [13] and conceptual learning [14]. Similarly, mechanisms supporting granularity along the long axis may also be extrapolated to the scale of fMRI signal. Here, we provide the first evidence for separable scales of representation along the human hippocampal anteroposterior axis during navigation and rest by showing (1) greater similarity among voxel time courses and (2) higher temporal autocorrelation in anterior hippocampus (aHPC), relative to posterior hippocampus (pHPC), the human homologs of ventral and dorsal rodent hippocampus. aHPC voxels exhibited more similar activity at each time point and slower signal change over time than voxels in pHPC, consistent with place field organization in rodents. Importantly, similarity between voxels was related to navigational strategy and episodic memory. These findings provide evidence that the human hippocampus supports an anterior-to-posterior gradient of coarse-to-fine spatiotemporal representations, suggesting the existence of a cross-species mechanism, whereby lower neural similarity supports more complex coding of experience. Copyright © 2018 Elsevier Ltd. All rights reserved.

Molecular Modeling of Thermosetting Polymers: Effects of Degree of Curing and Chain Length on Thermo-Mechanical Properties

DTIC Science & Technology

2012-08-01

paper, we will first briefly discuss our recent results, using coarse-grained bead - spring model , on the dependence of failure stress and failure...length of the resin strands. In the coarse-grained model used here the polymer network is treated as a bead - spring system. To create highly cross...simulations of Thermosets We have used a coarse-grained bead - spring model to study the dependence of the mechanical properties of thermosets on chain

Relative entropy as a universal metric for multiscale errors

NASA Astrophysics Data System (ADS)

Chaimovich, Aviel; Shell, M. Scott

2010-06-01

We show that the relative entropy, Srel , suggests a fundamental indicator of the success of multiscale studies, in which coarse-grained (CG) models are linked to first-principles (FP) ones. We demonstrate that Srel inherently measures fluctuations in the differences between CG and FP potential energy landscapes, and develop a theory that tightly and generally links it to errors associated with coarse graining. We consider two simple case studies substantiating these results, and suggest that Srel has important ramifications for evaluating and designing coarse-grained models.

Relative entropy as a universal metric for multiscale errors.

PubMed

Chaimovich, Aviel; Shell, M Scott

2010-06-01

We show that the relative entropy, Srel, suggests a fundamental indicator of the success of multiscale studies, in which coarse-grained (CG) models are linked to first-principles (FP) ones. We demonstrate that Srel inherently measures fluctuations in the differences between CG and FP potential energy landscapes, and develop a theory that tightly and generally links it to errors associated with coarse graining. We consider two simple case studies substantiating these results, and suggest that Srel has important ramifications for evaluating and designing coarse-grained models.

Mechanical behavior of nanostructured and ultrafine-grained materials under shock wave loadings. experimental data and results of computer simulation

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2012-03-01

Features of mechanical behavior of nanostructured and ultrafine-grained metals under quasistatic and shock wave loadings are discussed. Features of mechanical behavior of nanostructured and ultrafine grained metals over a wide range of strain rates are discussed. A constitutive model for mechanical behavior of metal alloys under shock wave loading including a grain size distribution, a precipitate hardening, and physical mechanisms of shear stress relaxation is presented. Strain rate sensitivity of the yield stress of face-centered-cubic, hexagonal close-packed metal alloys depends on grain size, whereas the Hugoniot elastic limits of ultrafine-grained copper, aluminum, and titanium alloys are close to values of coarse-grained counterparts. At quasi-static loading the yield strength and the tensile strength of titanium alloys with grain size from 300 to 500 nm are twice higher than at coarse-grained counterparts. But the spall strength of the UFG titanium alloys exceeds the value of coarse-grained counterparts only for 10 percents.

Dynamics of biomolecular processes

NASA Astrophysics Data System (ADS)

Behringer, Hans; Eichhorn, Ralf; Wallin, Stefan

2013-05-01

The last few years have seen enormous progress in the availability of computational resources, so that the size and complexity of physical systems that can be investigated numerically has increased substantially. The physical mechanisms behind the processes creating life, such as those in a living cell, are of foremost interest in biophysical research. A main challenge here is that complexity not only emerges from interactions of many macro-molecular compounds, but is already evident at the level of a single molecule. An exciting recent development in this context is, therefore, that detailed atomistic level characterization of large-scale dynamics of individual bio-macromolecules, such as proteins and DNA, is starting to become feasible in some cases. This has contributed to a better understanding of the molecular mechanisms of, e.g. protein folding and aggregation, as well as DNA dynamics. Nevertheless, simulations of the dynamical behaviour of complex multicomponent cellular processes at an all-atom level will remain beyond reach for the foreseeable future, and may not even be desirable. Ultimate understanding of many biological processes will require the development of methods targeting different time and length scales and, importantly, ways to bridge these in multiscale approaches. At the scientific programme Dynamics of biomolecular processes: from atomistic representations to coarse-grained models held between 27 February and 23 March 2012, and hosted by the Nordic Institute for Theoretical Physics, new modelling approaches and results for particular biological systems were presented and discussed. The programme was attended by around 30 scientists from the Nordic countries and elsewhere. It also included a PhD and postdoc 'winter school', where basic theoretical concepts and techniques of biomolecular modelling and simulations were presented. One to two decades ago, the biomolecular modelling field was dominated by two widely different and largely independent approaches. On the one hand, computationally convenient and highly simplified lattice models were being used to elucidate the fundamental aspects of biomolecular conformational transitions, such as protein folding. On the other hand, these generic coarse-grained approaches were complemented by atomistic representations of the biomolecules. Physico-chemical all-atom models, often with an explicit representation of the surrounding solvent, were applied to specific protein structures to investigate their detailed dynamical behaviour. Today the situation is strikingly different, as was evident during the programme, where several new efforts were presented that try to combine the atomistic and the generic modelling approaches. The aim is to develop coarse-grained models at an intermediate-level resolution that are detailed enough to study specific biomolecular systems, and yet remain computationally efficient. These attempts are accompanied by the emergence of systematic coarse-graining techniques which bridge the physics of different lengths and timescales in a single simulation dynamically by applying appropriate representations of the associated degrees of freedom. Such adaptive resolution schemes represent promising candidates to tackle systems with an intrinsic multiscale nature, such as hierarchical chains and networks of biochemical reactions on a cellular level, calling for a very detailed description on an atomistic particle (or even quantum) level but simultaneously allowing the investigation of large-scale structuring and transport phenomena. The presentations and discussions during the programme also showed that the numerical evidence from (multiscale) simulations needs to be complemented by analytical and theoretical investigations to provide, eventually, a combined and deepened insight into the properties of biomolecular processes. The contributions from this scientific programme published in this issue of Physica Scripta highlight some of these new developments while also addressing related issues, such as the challenge of achieving efficient conformational sampling for chain molecules, and the interaction of nano-particles with biomolecules. The latter topic is especially timely as nano-particles are currently being considered for use as drug delivery devices, and present concerns about the general safety of their use might be resolved (or substantiated) by studies of this kind. This scientific programme and the contributions presented here were made possible by the financial and administrative support of the Nordic Institute for Theoretical Physics.

Quantum theory of multiscale coarse-graining.

PubMed

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.

Effect of physicochemical factors on transport and retention of graphene oxide in saturated media.

PubMed

Chen, Chong; Shang, Jianying; Zheng, Xiaoli; Zhao, Kang; Yan, Chaorui; Sharma, Prabhakar; Liu, Kesi

2018-05-01

Fate and transport of graphene oxide (GO) have received much attention recently with the increase of GO applications. This study investigated the effect of salt concentration on the transport and retention behavior of GO particles in heterogeneous saturated porous media. Transport experiments were conducted in NaCl solutions with three concentrations (1, 20, and 50 mM) using six structurally packed columns (two homogeneous and four heterogeneous) which were made of fine and coarse grains. The results showed that GO particles had high mobility in all the homogeneous and heterogeneous columns when solution ionic strength (IS) was low. When IS was high, GO particles showed distinct transport ability in six structurally heterogeneous porous media. In homogeneous columns, decreasing ionic strength and increasing grain size increased the mobility of GO. For the column containing coarse-grained channel, the preferential flow path resulted in an early breakthrough of GO, and further larger contact area between coarse and fine grains caused a lower breakthrough peak and a stronger tailing at different IS. In the layered column, there was significant GO retention at coarse-fine grain interface where water flowed from coarse grain to fine grain. Our results indicated that the fate and transport of GO particles in the natural heterogeneous porous media was highly related to the coupled effect of medium structure and salt solution concentration. Copyright © 2018 Elsevier Ltd. All rights reserved.

On the applicability of density dependent effective interactions in cluster-forming systems

NASA Astrophysics Data System (ADS)

Montes-Saralegui, Marta; Kahl, Gerhard; Nikoubashman, Arash

2017-02-01

We systematically studied the validity and transferability of the force-matching algorithm for computing effective pair potentials in a system of dendritic polymers, i.e., a particular class of ultrasoft colloids. We focused on amphiphilic dendrimers, macromolecules which can aggregate into clusters of overlapping particles to minimize the contact area with the surrounding implicit solvent. Simulations were performed for both the monomeric and coarse-grained models in the liquid phase at densities ranging from infinite dilution up to values close to the freezing point. The effective pair potentials for the coarse-grained simulations were computed from the monomeric simulations both in the zero-density limit (Φeff0) and at each investigated finite density (Φeff). Conducting the coarse-grained simulations with Φeff0 at higher densities is not appropriate as they failed at reproducing the structural properties of the monomeric simulations. In contrast, we found excellent agreement between the spatial dendrimer distributions obtained from the coarse-grained simulations with Φeff and the microscopically detailed simulations at low densities, where the macromolecules were distributed homogeneously in the system. However, the reliability of the coarse-grained simulations deteriorated significantly as the density was increased further and the cluster occupation became more polydisperse. Under these conditions, the effective pair potential of the coarse-grained model can no longer be computed by averaging over the whole system, but the local density needs to be taken into account instead.

Microstructural comparison of the kinematics of discrete and continuum dislocations models

NASA Astrophysics Data System (ADS)

Sandfeld, Stefan; Po, Giacomo

2015-12-01

The Continuum Dislocation Dynamics (CDD) theory and the Discrete Dislocation Dynamics (DDD) method are compared based on concise mathematical formulations of the coarse graining of discrete data. A numerical tool for converting from a discrete to a continuum representation of a given dislocation configuration is developed, which allows to directly compare both simulation approaches based on continuum quantities (e.g. scalar density, geometrically necessary densities, mean curvature). Investigating the evolution of selected dislocation configurations within analytically given velocity fields for both DDD and CDD reveals that CDD contains a surprising number of important microstructural details.

Sediment transport processes in the Pearl River Estuary as revealed by grain-size end-member modeling and sediment trend analysis

NASA Astrophysics Data System (ADS)

Li, Tao; Li, Tuan-Jie

2018-04-01

The analysis of grain-size distribution enables us to decipher sediment transport processes and understand the causal relations between dynamic processes and grain-size distributions. In the present study, grain sizes were measured from surface sediments collected in the Pearl River Estuary and its adjacent coastal areas. End-member modeling analysis attempts to unmix the grain sizes into geologically meaningful populations. Six grain-size end-members were identified. Their dominant modes are 0 Φ, 1.5 Φ, 2.75 Φ, 4.5 Φ, 7 Φ, and 8 Φ, corresponding to coarse sand, medium sand, fine sand, very coarse silt, silt, and clay, respectively. The spatial distributions of the six end-members are influenced by sediment transport and depositional processes. The two coarsest end-members (coarse sand and medium sand) may reflect relict sediments deposited during the last glacial period. The fine sand end-member would be difficult to transport under fair weather conditions, and likely indicates storm deposits. The three remaining fine-grained end-members (very coarse silt, silt, and clay) are recognized as suspended particles transported by saltwater intrusion via the flood tidal current, the Guangdong Coastal Current, and riverine outflow. The grain-size trend analysis shows distinct transport patterns for the three fine-grained end-members. The landward transport of the very coarse silt end-member occurs in the eastern part of the estuary, the seaward transport of the silt end-member occurs in the western part, and the east-west transport of the clay end-member occurs in the coastal areas. The results show that grain-size end-member modeling analysis in combination with sediment trend analysis help to better understand sediment transport patterns and the associated transport mechanisms.

Adaptive resolution simulation of an atomistic protein in MARTINI water

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

Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J., E-mail: s.j.marrink@rug.nl

2014-02-07

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecularmore » dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations.« less

Adaptive resolution simulation of an atomistic protein in MARTINI water.

PubMed

Zavadlav, Julija; Melo, Manuel Nuno; Marrink, Siewert J; Praprotnik, Matej

2014-02-07

We present an adaptive resolution simulation of protein G in multiscale water. We couple atomistic water around the protein with mesoscopic water, where four water molecules are represented with one coarse-grained bead, farther away. We circumvent the difficulties that arise from coupling to the coarse-grained model via a 4-to-1 molecule coarse-grain mapping by using bundled water models, i.e., we restrict the relative movement of water molecules that are mapped to the same coarse-grained bead employing harmonic springs. The water molecules change their resolution from four molecules to one coarse-grained particle and vice versa adaptively on-the-fly. Having performed 15 ns long molecular dynamics simulations, we observe within our error bars no differences between structural (e.g., root-mean-squared deviation and fluctuations of backbone atoms, radius of gyration, the stability of native contacts and secondary structure, and the solvent accessible surface area) and dynamical properties of the protein in the adaptive resolution approach compared to the fully atomistically solvated model. Our multiscale model is compatible with the widely used MARTINI force field and will therefore significantly enhance the scope of biomolecular simulations.

Coarse-grained simulations of cis- and trans-polybutadiene: A bottom-up approach

NASA Astrophysics Data System (ADS)

Lemarchand, Claire A.; Couty, Marc; Rousseau, Bernard

2017-02-01

We apply the dissipative particle dynamics strategy proposed by Hijón et al. [Faraday Discuss. 144, 301-322 (2010)] and based on an exact derivation of the generalized Langevin equation to cis- and trans-1,4-polybutadiene. We prove that it is able to reproduce not only the structural but also the dynamical properties of these polymers without any fitting parameter. A systematic study of the effect of the level of coarse-graining is done on cis-1,4-polybutadiene. We show that as the level of coarse-graining increases, the dynamical properties are better and better reproduced while the structural properties deviate more and more from those calculated in molecular dynamics (MD) simulations. We suggest two reasons for this behavior: the Markovian approximation is better satisfied as the level of coarse-graining increases, while the pair-wise approximation neglects important contributions due to the relative orientation of the beads at large levels of coarse-graining. Finally, we highlight a possible limit of the Markovian approximation: the fact that in constrained simulations, in which the centers-of-mass of the beads are kept constant, the bead rotational dynamics become extremely slow.

Coarse-grained hydrodynamics from correlation functions

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

Palmer, Bruce

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configuration from a molecular dynamics simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilbrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is applied to some simple hydrodynamic cases to determine the feasibility of applying this to realistic nanoscale systems.

Landau-Lifshitz-Bloch equation for exchange-coupled grains

NASA Astrophysics Data System (ADS)

Vogler, Christoph; Abert, Claas; Bruckner, Florian; Suess, Dieter

2014-12-01

Heat-assisted recording is a promising technique to further increase the storage density in hard disks. Multilayer recording grains with graded Curie temperature is discussed to further assist the write process. Describing the correct magnetization dynamics of these grains, from room temperature to far above the Curie point, during a write process is required for the calculation of bit error rates. We present a coarse-grained approach based on the Landau-Lifshitz-Bloch (LLB) equation to model exchange-coupled grains with low computational effort. The required temperature-dependent material properties such as the zero-field equilibrium magnetization as well as the parallel and normal susceptibilities are obtained by atomistic Landau-Lifshitz-Gilbert simulations. Each grain is described with one magnetization vector. In order to mimic the atomistic exchange interaction between the grains a special treatment of the exchange field in the coarse-grained approach is presented. With the coarse-grained LLB model the switching probability of a recording grain consisting of two layers with graded Curie temperature is investigated in detail by calculating phase diagrams for different applied heat pulses and external magnetic fields.

A Hybrid Coarse-graining Approach for Lipid Bilayers at Large Length and Time Scales

PubMed Central

Ayton, Gary S.; Voth, Gregory A.

2009-01-01

A hybrid analytic-systematic (HAS) coarse-grained (CG) lipid model is developed and employed in a large-scale simulation of a liposome. The methodology is termed hybrid analyticsystematic as one component of the interaction between CG sites is variationally determined from the multiscale coarse-graining (MS-CG) methodology, while the remaining component utilizes an analytic potential. The systematic component models the in-plane center of mass interaction of the lipids as determined from an atomistic-level MD simulation of a bilayer. The analytic component is based on the well known Gay-Berne ellipsoid of revolution liquid crystal model, and is designed to model the highly anisotropic interactions at a highly coarse-grained level. The HAS CG approach is the first step in an “aggressive” CG methodology designed to model multi-component biological membranes at very large length and timescales. PMID:19281167

Resolution-Adapted All-Atomic and Coarse-Grained Model for Biomolecular Simulations.

PubMed

Shen, Lin; Hu, Hao

2014-06-10

We develop here an adaptive multiresolution method for the simulation of complex heterogeneous systems such as the protein molecules. The target molecular system is described with the atomistic structure while maintaining concurrently a mapping to the coarse-grained models. The theoretical model, or force field, used to describe the interactions between two sites is automatically adjusted in the simulation processes according to the interaction distance/strength. Therefore, all-atomic, coarse-grained, or mixed all-atomic and coarse-grained models would be used together to describe the interactions between a group of atoms and its surroundings. Because the choice of theory is made on the force field level while the sampling is always carried out in the atomic space, the new adaptive method preserves naturally the atomic structure and thermodynamic properties of the entire system throughout the simulation processes. The new method will be very useful in many biomolecular simulations where atomistic details are critically needed.

An experimentally-informed coarse-grained 3-site-per-nucleotide model of DNA: Structure, thermodynamics, and dynamics of hybridization

PubMed Central

Hinckley, Daniel M.; Freeman, Gordon S.; Whitmer, Jonathan K.; de Pablo, Juan J.

2013-01-01

A new 3-Site-Per-Nucleotide coarse-grained model for DNA is presented. The model includes anisotropic potentials between bases involved in base stacking and base pair interactions that enable the description of relevant structural properties, including the major and minor grooves. In an improvement over available coarse-grained models, the correct persistence length is recovered for both ssDNA and dsDNA, allowing for simulation of non-canonical structures such as hairpins. DNA melting temperatures, measured for duplexes and hairpins by integrating over free energy surfaces generated using metadynamics simulations, are shown to be in quantitative agreement with experiment for a variety of sequences and conditions. Hybridization rate constants, calculated using forward-flux sampling, are also shown to be in good agreement with experiment. The coarse-grained model presented here is suitable for use in biological and engineering applications, including nucleosome positioning and DNA-templated engineering. PMID:24116642

Coarse-grained simulation of DNA using LAMMPS : An implementation of the oxDNA model and its applications.

PubMed

Henrich, Oliver; Gutiérrez Fosado, Yair Augusto; Curk, Tine; Ouldridge, Thomas E

2018-05-10

During the last decade coarse-grained nucleotide models have emerged that allow us to study DNA and RNA on unprecedented time and length scales. Among them is oxDNA, a coarse-grained, sequence-specific model that captures the hybridisation transition of DNA and many structural properties of single- and double-stranded DNA. oxDNA was previously only available as standalone software, but has now been implemented into the popular LAMMPS molecular dynamics code. This article describes the new implementation and analyses its parallel performance. Practical applications are presented that focus on single-stranded DNA, an area of research which has been so far under-investigated. The LAMMPS implementation of oxDNA lowers the entry barrier for using the oxDNA model significantly, facilitates future code development and interfacing with existing LAMMPS functionality as well as other coarse-grained and atomistic DNA models.

Local-feature analysis for automated coarse-graining of bulk-polymer molecular dynamics simulations.

PubMed

Xue, Y; Ludovice, P J; Grover, M A

2012-12-01

A method for automated coarse-graining of bulk polymers is presented, using the data-mining tool of local feature analysis. Most existing methods for polymer coarse-graining define superatoms based on their covalent bonding topology along the polymer backbone, but here superatoms are defined based only on their correlated motions, as observed in molecular dynamics simulations. Correlated atomic motions are identified in the simulation data using local feature analysis, between atoms in the same or in different polymer chains. Groups of highly correlated atoms constitute the superatoms in the coarse-graining scheme, and the positions of their seed coordinates are then projected forward in time. Based on only the seed positions, local feature analysis enables the full reconstruction of all atomic positions. This reconstruction suggests an iterative scheme to reduce the computation of the simulations to initialize another short molecular dynamic simulation, identify new superatoms, and again project forward in time.

Geochemical evidence for the provenance of aeolian deposits in the Qaidam Basin, Tibetan Plateau

NASA Astrophysics Data System (ADS)

Du, Shisong; Wu, Yongqiu; Tan, Lihua

2018-06-01

The main purpose of this study is to analyse the material source of different grain-size components of dune sand in the Qaidam Basin. We determined the trace and rare earth element (REE) compositions and Sr-Nd isotopic compositions of the coarse (75-500 μm) and fine (<75 μm) fractions of surface sediment samples. The comparison of the immobile trace element and REE compositions, Sr-Nd isotopic compositions and multidimensional scaling (MDS) results of the dune sands with those of different types of sediments in potential source areas revealed the following information. (1) The fine- and coarse-grained fractions of dune sands in the Qaidam Basin exhibit distinctly different elemental concentrations, elemental patterns and characteristic parameters of REE. Moreover, Sr-Nd isotopic differences also exist between different grain-size fractions of aeolian sand, which means that different grain-size fractions of these dune sands have different source areas. (2) The geochemical characteristics of the coarse particles of dune sand exhibit obvious regional heterogeneity and generally record a local origin derived from local fluvial sediments and alluvial/proluvial sediments. The coarse- and fine-grained dune sand in the southern Qaidam Basin mainly came from Kunlun Mountains, whereas the coarse- and fine-grained dune sand in the northeastern Qaidam Basin mainly came from Qilian Mountains. (3) The fine-grained fractions of sediments throughout the entire Qaidam Basin may have been affected by the input of foreign materials from the Tarim Basin.

Volatile elements in Allende inclusions. [Mn, Na and Cl relation to meteorite evolution

NASA Technical Reports Server (NTRS)

Grossman, L.; Ganapathy, R.

1975-01-01

New data are presented on the relatively volatile elements (Mn, Na, and Cl) in coarse- and fine-grained Ca/Al-rich inclusions of different textures and mineralogy in the Allende meteorite. It is shown that the coarse-grained inclusions condensed from the solar nebula at high temperature and contained vanishingly small quantities of volatile elements at that time. Later, volatiles were added to these during the metamorphism of the Allende parent body. The fine-grained inclusions were also affected by the addition of volatiles during this metamorphism but, unlike the coarse-grained ones, they incorporated large amounts of volatiles when they condensed from the solar nebula, accounting for their higher volatile element contents.

Geochemistry and tectonic implications of the Early Carboniferous Keketuobie intrusion in the West Junggar foldbelt, NW China

NASA Astrophysics Data System (ADS)

Deng, Yu-Feng; Yuan, Feng; Zhou, Taofa; Hollings, Pete; Zhang, Dayu

2018-06-01

The Keketuobie intrusion is situated in the northern part of the West Junggar foldbelt at the southern margin of the Central Asian Orogeic Belt. The intrusion consists of medium- to coarse-grained gabbro, fine-grained gabbro and diorite. Igneous zircons from the medium- to coarse-grained gabbro yielded a LA-ICP-MS U-Pb age of 320.8 ± 5.7 Ma, indicating that the intrusion was emplaced in the Early Carboniferous. The intrusive contact between the medium- to coarse-grained gabbro and the fine-grained gabbro indicates they formed from distinct magma pulses. Magnetite crystals from the fine-grained gabbro have lower V2O3 but higher TiO2 and Al2O3 contents than those of the medium- to coarse-grained gabbro, suggesting that the fine-grained gabbro crystallized in a relatively higher fO2 and temperature magma than the medium- to coarse-grained gabbro. The Keketuobie intrusive rocks are characterized by enriched large ion lithophile elements and depleted high field strength elements relative to N-MORB with restricted (87Sr/86Sr)t ratios (0.70370-0.70400) and εNd(t) values (+5.85 to +6.97). The petrography and geochemistry are comparable to those of subduction-related volcanic rocks. The trace elements and isotopic compositions of the mafic intrusive rocks suggest that the primary magmas were derived from mixing of metasomatized lithospheric mantle and depleted asthenospheric melts, perhaps triggered by slab break-off. The Keketuobie intrusion is younger than adjacent ophiolite sequences, island arc volcanic rocks and porphyry deposits, but predates the post-collisional A-type granites and bimodal volcanic rocks in the district, suggesting that the Keketuobie intrusion likely formed in a syn-collisional setting.

Database Dictionary for Ethiopian National Ground-Water Database (ENGDA) Data Fields

DTIC Science & Technology

2007-01-01

Coarse Sand Fine Sand Fine-Grained Sandstone Fractured Igneous and Metamorphic Rock Gravel Karst Limestone, Dolomite Medium Sand Medium-Grained...Coarse Sand; Fine Sand; Fine-Grained Sandstone; Fractured Igneous and Metamorphic Rock; Gravel; Karst Limestone/ Dolomite ; Medium Sand; Medium...aquifer lithology (rock type; Babcock and other, 2004). - 20 - Data Type: List, 1-character code C Consolidated porous sedimentary I Fractured

NMSim web server: integrated approach for normal mode-based geometric simulations of biologically relevant conformational transitions in proteins.

PubMed

Krüger, Dennis M; Ahmed, Aqeel; Gohlke, Holger

2012-07-01

The NMSim web server implements a three-step approach for multiscale modeling of protein conformational changes. First, the protein structure is coarse-grained using the FIRST software. Second, a rigid cluster normal-mode analysis provides low-frequency normal modes. Third, these modes are used to extend the recently introduced idea of constrained geometric simulations by biasing backbone motions of the protein, whereas side chain motions are biased toward favorable rotamer states (NMSim). The generated structures are iteratively corrected regarding steric clashes and stereochemical constraint violations. The approach allows performing three simulation types: unbiased exploration of conformational space; pathway generation by a targeted simulation; and radius of gyration-guided simulation. On a data set of proteins with experimentally observed conformational changes, the NMSim approach has been shown to be a computationally efficient alternative to molecular dynamics simulations for conformational sampling of proteins. The generated conformations and pathways of conformational transitions can serve as input to docking approaches or more sophisticated sampling techniques. The web server output is a trajectory of generated conformations, Jmol representations of the coarse-graining and a subset of the trajectory and data plots of structural analyses. The NMSim webserver, accessible at http://www.nmsim.de, is free and open to all users with no login requirement.

Fluctuating hydrodynamics for multiscale modeling and simulation: energy and heat transfer in molecular fluids.

PubMed

Shang, Barry Z; Voulgarakis, Nikolaos K; Chu, Jhih-Wei

2012-07-28

This work illustrates that fluctuating hydrodynamics (FHD) simulations can be used to capture the thermodynamic and hydrodynamic responses of molecular fluids at the nanoscale, including those associated with energy and heat transfer. Using all-atom molecular dynamics (MD) trajectories as the reference data, the atomistic coordinates of each snapshot are mapped onto mass, momentum, and energy density fields on Eulerian grids to generate a corresponding field trajectory. The molecular length-scale associated with finite molecule size is explicitly imposed during this coarse-graining by requiring that the variances of density fields scale inversely with the grid volume. From the fluctuations of field variables, the response functions and transport coefficients encoded in the all-atom MD trajectory are computed. By using the extracted fluid properties in FHD simulations, we show that the fluctuations and relaxation of hydrodynamic fields quantitatively match with those observed in the reference all-atom MD trajectory, hence establishing compatibility between the atomistic and field representations. We also show that inclusion of energy transfer in the FHD equations can more accurately capture the thermodynamic and hydrodynamic responses of molecular fluids. The results indicate that the proposed MD-to-FHD mapping with explicit consideration of finite molecule size provides a robust framework for coarse-graining the solution phase of complex molecular systems.

A systematic coarse-graining strategy for semi-dilute copolymer solutions: from monomers to micelles.

PubMed

Capone, Barbara; Coluzza, Ivan; Hansen, Jean-Pierre

2011-05-18

A systematic coarse-graining procedure is proposed for the description and simulation of AB diblock copolymers in selective solvents. Each block is represented by a small number, n(A) or n(B), of effective segments or blobs, containing a large number of microscopic monomers. n(A) and n(B) are unequivocally determined by imposing that blobs do not, on average, overlap, even if complete copolymer coils interpenetrate (semi-dilute regime). Ultra-soft effective interactions between blobs are determined by a rigorous inversion procedure in the low concentration limit. The methodology is applied to an athermal copolymer model where A blocks are ideal (theta solvent), B blocks self-avoiding (good solvent), while A and B blocks are mutually avoiding. The model leads to aggregation into polydisperse spherical micelles beyond a critical micellar concentration determined by Monte Carlo simulations for several size ratios f of the two blocks. The simulations also provide accurate estimates of the osmotic pressure and of the free energy of the copolymer solutions over a wide range of concentrations. The mean micellar aggregation numbers are found to be significantly lower than those predicted by an earlier, minimal two-blob representation (Capone et al 2009 J. Phys. Chem. B 113 3629).

Generalized Quantum Theory of Bianchi IX Cosmologies

NASA Astrophysics Data System (ADS)

Craig, David; Hartle, James

2003-04-01

We apply sum-over-histories generalized quantum theory to the closed homogeneous minisuperspace Bianchi IX cosmological model. We sketch how the probabilities in decoherent sets of alternative, coarse-grained histories of this model universe are calculated. We consider in particular, the probabilities for classical evolution in a suitable coarse-graining. For a restricted class of initial conditions and coarse grainings we exhibit the approximate decoherence of alternative histories in which the universe behaves classically and those in which it does not, illustrating the prediction that these universes will evolve in an approximately classical manner with a probability near unity.

Coarse graining of atactic polystyrene and its derivatives

NASA Astrophysics Data System (ADS)

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.

Coarse-grained Simulations of Conformational Changes in Multidrug Resistance Transporters

NASA Astrophysics Data System (ADS)

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

2016-11-01

The overexpression of multidrug resistance (MDR) systems on the gram negative bacteria causes serious problems for treatment of bacterial infectious diseases. The system effectively pumps the antibiotic drugs out of the bacterial cells. During the pumping process one of the MDR components, AcrB undergoes a series of large-scale conformational changes which are responsible for drug recognition, binding and expelling. All-atom simulations are unable to capture those conformational changes because of computational cost. Here, we implement a hybrid coarse-grained force field that couples the united-atom protein models with the coarse-grained MARTINI water/lipid, to investigate the proton-dependent conformational changes of AcrB. The simulation results in early stage ( 100 ns) of proton-dependent conformational changes agree with all-atom simulations, validating the coarse-grained model. The coarse-grained force field allows us to explore the process in microsecond simulations. Starting from the crystal structures of Access(A)/Binding(B)/Extrusion(E) monomers in AcrB, we find that deprotonation of Asp407 and Asp408 in monomer E causes a series of large-scale conformational changes from ABE to AAA in absence of drug molecules, which is consistent with experimental findings. This work is supported by NIH Grant: 1R01GM122081-01.

Mechanical Properties of a Superalloy Disk with a Dual Grain Structure

NASA Technical Reports Server (NTRS)

Gayda, John; Gabb, Timothy; Kantzos, Peter

2003-01-01

Mechanical properties from an advanced, nickel-base superalloy disk, with a dual grain structure consisting of a fine grain bore and coarse grain rim, were evaluated. The dual grain structure was produced using NASA's low cost Dual Microstructure Heat Treatment (DMHT) process. The results showed the DMHT disk to have a high strength, fatigue resistant bore comparable to a subsolvus (fine grain) heat treated disk, and a creep resistant rim comparable to a supersolvus (coarse grain) heat treated disk. Additional work on subsolvus solutioning before or after the DMHT conversion appears to be a viable avenue for further improvement in disk properties.

Emergent space-time via a geometric renormalization method

NASA Astrophysics Data System (ADS)

Rastgoo, Saeed; Requardt, Manfred

2016-12-01

We present a purely geometric renormalization scheme for metric spaces (including uncolored graphs), which consists of a coarse graining and a rescaling operation on such spaces. The coarse graining is based on the concept of quasi-isometry, which yields a sequence of discrete coarse grained spaces each having a continuum limit under the rescaling operation. We provide criteria under which such sequences do converge within a superspace of metric spaces, or may constitute the basin of attraction of a common continuum limit, which hopefully may represent our space-time continuum. We discuss some of the properties of these coarse grained spaces as well as their continuum limits, such as scale invariance and metric similarity, and show that different layers of space-time can carry different distance functions while being homeomorphic. Important tools in this analysis are the Gromov-Hausdorff distance functional for general metric spaces and the growth degree of graphs or networks. The whole construction is in the spirit of the Wilsonian renormalization group (RG). Furthermore, we introduce a physically relevant notion of dimension on the spaces of interest in our analysis, which, e.g., for regular lattices reduces to the ordinary lattice dimension. We show that this dimension is stable under the proposed coarse graining procedure as long as the latter is sufficiently local, i.e., quasi-isometric, and discuss the conditions under which this dimension is an integer. We comment on the possibility that the limit space may turn out to be fractal in case the dimension is noninteger. At the end of the paper we briefly mention the possibility that our network carries a translocal far order that leads to the concept of wormhole spaces and a scale dependent dimension if the coarse graining procedure is no longer local.

Coarse-Grained Clustering Dynamics of Heterogeneously Coupled Neurons.

PubMed

Moon, Sung Joon; Cook, Katherine A; Rajendran, Karthikeyan; Kevrekidis, Ioannis G; Cisternas, Jaime; Laing, Carlo R

2015-12-01

The formation of oscillating phase clusters in a network of identical Hodgkin-Huxley neurons is studied, along with their dynamic behavior. The neurons are synaptically coupled in an all-to-all manner, yet the synaptic coupling characteristic time is heterogeneous across the connections. In a network of N neurons where this heterogeneity is characterized by a prescribed random variable, the oscillatory single-cluster state can transition-through [Formula: see text] (possibly perturbed) period-doubling and subsequent bifurcations-to a variety of multiple-cluster states. The clustering dynamic behavior is computationally studied both at the detailed and the coarse-grained levels, and a numerical approach that can enable studying the coarse-grained dynamics in a network of arbitrarily large size is suggested. Among a number of cluster states formed, double clusters, composed of nearly equal sub-network sizes are seen to be stable; interestingly, the heterogeneity parameter in each of the double-cluster components tends to be consistent with the random variable over the entire network: Given a double-cluster state, permuting the dynamical variables of the neurons can lead to a combinatorially large number of different, yet similar "fine" states that appear practically identical at the coarse-grained level. For weak heterogeneity we find that correlations rapidly develop, within each cluster, between the neuron's "identity" (its own value of the heterogeneity parameter) and its dynamical state. For single- and double-cluster states we demonstrate an effective coarse-graining approach that uses the Polynomial Chaos expansion to succinctly describe the dynamics by these quickly established "identity-state" correlations. This coarse-graining approach is utilized, within the equation-free framework, to perform efficient computations of the neuron ensemble dynamics.

Coastal dune facies, Permian Cutler Formation (White Rim Sandstone), Capitol Reef National Park area, southern Utah

NASA Astrophysics Data System (ADS)

Kamola, Diane L.; Chan, Marjorie A.

1988-04-01

The Permian Cutler Formation (White Rim Sandstone) in the Capitol Reef National Park area in southern Utah is an excellent example of a coastal dune complex subjected to periodic flooding by marine waters. Wind-ripple, grainfall and grainflow laminae compose the cross-sets deposited by eolian dunes. However, wave-reworked structures such as oscillation ripples, the occurrence of the characteristically marine trace fossils Thalassinoides and Chondrites, and interfingering marine carbonate beds of the Kaibab Formation collectively indicate marine interaction with the eolian environment. Four facies are distinguished: cross-stratified sandstone, burrowed to bioturbated sandstone, brecciated and deformed sandstone, and ripple-laminated sandstone and thin carbonate beds. One unusual aspect of the cross-stratified sandstone facies is the abundance of coarse-grained sand. Coarse-grained sand is atypical in many ancient eolian slipface deposits, but occurs here in large slipface foresets as both grainflow and wind-ripple deposits. No water-laid structures are found in these slipface deposits. Coarse-grained sand was probably transported to the Cutler shoreline by fluvial systems draining the Uncompahgre Uplift to the east, and then concentrated as coarse-grained ripples in interdune areas. Some of these coarse-grained ripples migrated up the stoss side of the dunes and accumulations of coarse-grained sand avalanched down the crest to form grainflow deposits. An extensive amount of soft-sediment deformation is indicated by the presence of convolute bedding and brecciation. These features occur near the zone of interfingering with marine carbonate beds of the Kaibab Formation. The water-saturated and moist conditions required for extensive deformation may have been controlled by the proximity of these sandstones to the shoreline, and fluctuations in the associated groundwater table.

The Femtosecond Laser Ablation on Ultrafine-Grained Copper

NASA Astrophysics Data System (ADS)

Lu, Jianxun; Wu, Xiaoyu; Ruan, Shuangchen; Guo, Dengji; Du, Chenlin; Liang, Xiong; Wu, Zhaozhi

2018-07-01

To investigate the effects of femtosecond laser ablation on the surface morphology and microstructure of ultrafine-grained copper, point, single-line scanning, and area scanning ablation of ultrafine-grained and coarse-grained copper were performed at room temperature. The ablation threshold gradually increased and materials processing became more difficult with decreasing grain size. In addition, the ablation depth and width of the channels formed by single-line scanning ablation gradually increased with increasing grain size for the same laser pulse energy. The microhardness of the ablated specimens was also evaluated as a function of laser pulse energy using area scanning ablation. The microhardness difference before and after ablation increased with decreasing grain size for the same laser pulse energy. In addition, the microhardness after ablation gradually decreased with increasing laser pulse energy for the ultrafine-grained specimens. However, for the coarse-grained copper specimens, no clear changes of the microhardness were observed after ablation with varying laser pulse energies. The grain sizes of the ultrafine-grained specimens were also surveyed as a function of laser pulse energy using electron backscattered diffraction (EBSD). The heat generated by laser ablation caused recrystallization and grain growth of the ultrafine-grained copper; moreover, the grain size gradually increased with increasing pulse energy. In contrast, no obvious changes in grain size were observed for the coarse-grained copper specimens with increasing pulse energy.

The Femtosecond Laser Ablation on Ultrafine-Grained Copper

NASA Astrophysics Data System (ADS)

Lu, Jianxun; Wu, Xiaoyu; Ruan, Shuangchen; Guo, Dengji; Du, Chenlin; Liang, Xiong; Wu, Zhaozhi

2018-05-01

To investigate the effects of femtosecond laser ablation on the surface morphology and microstructure of ultrafine-grained copper, point, single-line scanning, and area scanning ablation of ultrafine-grained and coarse-grained copper were performed at room temperature. The ablation threshold gradually increased and materials processing became more difficult with decreasing grain size. In addition, the ablation depth and width of the channels formed by single-line scanning ablation gradually increased with increasing grain size for the same laser pulse energy. The microhardness of the ablated specimens was also evaluated as a function of laser pulse energy using area scanning ablation. The microhardness difference before and after ablation increased with decreasing grain size for the same laser pulse energy. In addition, the microhardness after ablation gradually decreased with increasing laser pulse energy for the ultrafine-grained specimens. However, for the coarse-grained copper specimens, no clear changes of the microhardness were observed after ablation with varying laser pulse energies. The grain sizes of the ultrafine-grained specimens were also surveyed as a function of laser pulse energy using electron backscattered diffraction (EBSD). The heat generated by laser ablation caused recrystallization and grain growth of the ultrafine-grained copper; moreover, the grain size gradually increased with increasing pulse energy. In contrast, no obvious changes in grain size were observed for the coarse-grained copper specimens with increasing pulse energy.

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

PubMed

Andrews, Casey T; Elcock, Adrian H

2014-11-11

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

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

PubMed Central

2015-01-01

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

Meso-scale Computational Investigation of Polyurea Microstructure and Its Role in Shockwave Attenuation/dispersion

DTIC Science & Technology

2015-07-01

grained simulations of the formation of meso-segregated microstructure and its interaction with the shockwave is analyzed in the present work. It is...help identify these phenomena and processes, meso-scale coarse-grained simulations of the formation of meso-segregated microstructure and its...of shockwave-induced hard-domain densification. Keywords: Polyurea; Meso-scale; Coarse-grained simulations ; Shockwave attenuation; shockwave

LocalMove: computing on-lattice fits for biopolymers

PubMed Central

Ponty, Y.; Istrate, R.; Porcelli, E.; Clote, P.

2008-01-01

Given an input Protein Data Bank file (PDB) for a protein or RNA molecule, LocalMove is a web server that determines an on-lattice representation for the input biomolecule. The web server implements a Markov Chain Monte-Carlo algorithm with simulated annealing to compute an approximate fit for either the coarse-grain model or backbone model on either the cubic or face-centered cubic lattice. LocalMove returns a PDB file as output, as well as dynamic movie of 3D images of intermediate conformations during the computation. The LocalMove server is publicly available at http://bioinformatics.bc.edu/clotelab/localmove/. PMID:18556754

Learning relevant features of data with multi-scale tensor networks

NASA Astrophysics Data System (ADS)

Miles Stoudenmire, E.

2018-07-01

Inspired by coarse-graining approaches used in physics, we show how similar algorithms can be adapted for data. The resulting algorithms are based on layered tree tensor networks and scale linearly with both the dimension of the input and the training set size. Computing most of the layers with an unsupervised algorithm, then optimizing just the top layer for supervised classification of the MNIST and fashion MNIST data sets gives very good results. We also discuss mixing a prior guess for supervised weights together with an unsupervised representation of the data, yielding a smaller number of features nevertheless able to give good performance.

Effect of ultrafine grain on tensile behaviour and corrosion resistance of the duplex stainless steel.

PubMed

Jinlong, Lv; Tongxiang, Liang; Chen, Wang; Limin, Dong

2016-05-01

The ultrafine grained 2205 duplex stainless steel was obtained by cold rolling and annealing. The tensile properties were investigated at room temperature. Comparing with coarse grained stainless steel, ultrafine grained sample showed higher strength and plasticity. In addition, grain size changed deformation orientation. The strain induced α'-martensite was observed in coarse grained 2205 duplex stainless steel with large strain. However, the grain refinement inhibited the transformation of α'-martensite;nevertheless, more deformation twins improved the strength and plasticity of ultrafine grained 2205 duplex stainless steel. In addition, the grain refinement improved corrosion resistance of the 2205 duplex stainless steel in sodium chloride solution. Copyright © 2016 Elsevier B.V. All rights reserved.

Eliminating fast reactions in stochastic simulations of biochemical networks: A bistable genetic switch

NASA Astrophysics Data System (ADS)

Morelli, Marco J.; Allen, Rosalind J.; Tǎnase-Nicola, Sorin; ten Wolde, Pieter Rein

2008-01-01

In many stochastic simulations of biochemical reaction networks, it is desirable to "coarse grain" the reaction set, removing fast reactions while retaining the correct system dynamics. Various coarse-graining methods have been proposed, but it remains unclear which methods are reliable and which reactions can safely be eliminated. We address these issues for a model gene regulatory network that is particularly sensitive to dynamical fluctuations: a bistable genetic switch. We remove protein-DNA and/or protein-protein association-dissociation reactions from the reaction set using various coarse-graining strategies. We determine the effects on the steady-state probability distribution function and on the rate of fluctuation-driven switch flipping transitions. We find that protein-protein interactions may be safely eliminated from the reaction set, but protein-DNA interactions may not. We also find that it is important to use the chemical master equation rather than macroscopic rate equations to compute effective propensity functions for the coarse-grained reactions.

Model reduction for agent-based social simulation: coarse-graining a civil violence model.

PubMed

Zou, Yu; Fonoberov, Vladimir A; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Model reduction for agent-based social simulation: Coarse-graining a civil violence model

NASA Astrophysics Data System (ADS)

Zou, Yu; Fonoberov, Vladimir A.; Fonoberova, Maria; Mezic, Igor; Kevrekidis, Ioannis G.

2012-06-01

Agent-based modeling (ABM) constitutes a powerful computational tool for the exploration of phenomena involving emergent dynamic behavior in the social sciences. This paper demonstrates a computer-assisted approach that bridges the significant gap between the single-agent microscopic level and the macroscopic (coarse-grained population) level, where fundamental questions must be rationally answered and policies guiding the emergent dynamics devised. Our approach will be illustrated through an agent-based model of civil violence. This spatiotemporally varying ABM incorporates interactions between a heterogeneous population of citizens [active (insurgent), inactive, or jailed] and a population of police officers. Detailed simulations exhibit an equilibrium punctuated by periods of social upheavals. We show how to effectively reduce the agent-based dynamics to a stochastic model with only two coarse-grained degrees of freedom: the number of jailed citizens and the number of active ones. The coarse-grained model captures the ABM dynamics while drastically reducing the computation time (by a factor of approximately 20).

Communication: Is a coarse-grained model for water sufficient to compute Kapitza conductance on non-polar surfaces?

PubMed

Ardham, Vikram Reddy; Leroy, Frédéric

2017-10-21

Coarse-grained models have increasingly been used in large-scale particle-based simulations. However, due to their lack of degrees of freedom, it is a priori unlikely that they straightforwardly represent thermal properties with the same accuracy as their atomistic counterparts. We take a first step in addressing the impact of liquid coarse-graining on interfacial heat conduction by showing that an atomistic and a coarse-grained model of water may yield similar values of the Kapitza conductance on few-layer graphene with interactions ranging from hydrophobic to mildly hydrophilic. By design the water models employed yield similar liquid layer structures on the graphene surfaces. Moreover, they share common vibration properties close to the surfaces and thus couple with the vibrations of graphene in a similar way. These common properties explain why they yield similar Kapitza conductance values despite their bulk thermal conductivity differing by more than a factor of two.

An experimentally-informed coarse-grained 3-site-per-nucleotide model of DNA: Structure, thermodynamics, and dynamics of hybridization

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

Hinckley, Daniel M.; Freeman, Gordon S.; Whitmer, Jonathan K.

2013-10-14

A new 3-Site-Per-Nucleotide coarse-grained model for DNA is presented. The model includes anisotropic potentials between bases involved in base stacking and base pair interactions that enable the description of relevant structural properties, including the major and minor grooves. In an improvement over available coarse-grained models, the correct persistence length is recovered for both ssDNA and dsDNA, allowing for simulation of non-canonical structures such as hairpins. DNA melting temperatures, measured for duplexes and hairpins by integrating over free energy surfaces generated using metadynamics simulations, are shown to be in quantitative agreement with experiment for a variety of sequences and conditions. Hybridizationmore » rate constants, calculated using forward-flux sampling, are also shown to be in good agreement with experiment. The coarse-grained model presented here is suitable for use in biological and engineering applications, including nucleosome positioning and DNA-templated engineering.« less

Thermodynamically consistent coarse graining of biocatalysts beyond Michaelis–Menten

NASA Astrophysics Data System (ADS)

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.

The multiscale coarse-graining method. XI. Accurate interactions based on the centers of charge of coarse-grained sites

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

Cao, Zhen; Voth, Gregory A., E-mail: gavoth@uchicago.edu

It is essential to be able to systematically construct coarse-grained (CG) models that can efficiently and accurately reproduce key properties of higher-resolution models such as all-atom. To fulfill this goal, a mapping operator is needed to transform the higher-resolution configuration to a CG configuration. Certain mapping operators, however, may lose information related to the underlying electrostatic properties. In this paper, a new mapping operator based on the centers of charge of CG sites is proposed to address this issue. Four example systems are chosen to demonstrate this concept. Within the multiscale coarse-graining framework, CG models that use this mapping operatormore » are found to better reproduce the structural correlations of atomistic models. The present work also demonstrates the flexibility of the mapping operator and the robustness of the force matching method. For instance, important functional groups can be isolated and emphasized in the CG model.« less

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

NASA Astrophysics Data System (ADS)

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.

BioVEC: a program for biomolecule visualization with ellipsoidal coarse-graining.

PubMed

Abrahamsson, Erik; Plotkin, Steven S

2009-09-01

Biomolecule Visualization with Ellipsoidal Coarse-graining (BioVEC) is a tool for visualizing molecular dynamics simulation data while allowing coarse-grained residues to be rendered as ellipsoids. BioVEC reads in configuration files, which may be output from molecular dynamics simulations that include orientation output in either quaternion or ANISOU format, and can render frames of the trajectory in several common image formats for subsequent concatenation into a movie file. The BioVEC program is written in C++, uses the OpenGL API for rendering, and is open source. It is lightweight, allows for user-defined settings for and texture, and runs on either Windows or Linux platforms.

Mapping the Energy Cascade in the North Atlantic Ocean: The Coarse-graining Approach

DOE PAGES

Aluie, Hussein; Hecht, Matthew; Vallis, Geoffrey K.

2017-11-14

A coarse-graining framework is implemented to analyze nonlinear processes, measure energy transfer rates and map out the energy pathways from simulated global ocean data. Traditional tools to measure the energy cascade from turbulence theory, such as spectral flux or spectral transfer rely on the assumption of statistical homogeneity, or at least a large separation between the scales of motion and the scales of statistical inhomogeneity. The coarse-graining framework allows for probing the fully nonlinear dynamics simultaneously in scale and in space, and is not restricted by those assumptions. This study describes how the framework can be applied to ocean flows.

Structural properties of thiophenes investigated with simulations of a coarse-grained model

NASA Astrophysics Data System (ADS)

Luettmer-Strathmann, Jutta; Almutairi, Amani

Thiophenes have important applications in organic electronics, energy conversion, and storage. The interfacial layer of an organic semiconductor in contact with a metal electrode has important effects on the performance of thin-film devices. However, the structure of this layer is not easy to model. In recent work, we developed a coarse-grained model for alpha-oligothiophenes in the bulk and near gold surfaces. We describe the molecules as linear chains of bonded, discotic particles with Gay-Berne potential interactions between non-bonded ellipsoids. In this work, we investigate structural properties of thiophenes with simulations of our coarse-grained model.

Mapping the Energy Cascade in the North Atlantic Ocean: The Coarse-graining Approach

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

Aluie, Hussein; Hecht, Matthew; Vallis, Geoffrey K.

A coarse-graining framework is implemented to analyze nonlinear processes, measure energy transfer rates and map out the energy pathways from simulated global ocean data. Traditional tools to measure the energy cascade from turbulence theory, such as spectral flux or spectral transfer rely on the assumption of statistical homogeneity, or at least a large separation between the scales of motion and the scales of statistical inhomogeneity. The coarse-graining framework allows for probing the fully nonlinear dynamics simultaneously in scale and in space, and is not restricted by those assumptions. This study describes how the framework can be applied to ocean flows.

Effect of bimodal harmonic structure design on the deformation behaviour and mechanical properties of Co-Cr-Mo alloy.

PubMed

Vajpai, Sanjay Kumar; Sawangrat, Choncharoen; Yamaguchi, Osamu; Ciuca, Octav Paul; Ameyama, Kei

2016-01-01

In the present work, Co-Cr-Mo alloy compacts with a unique bimodal microstructural design, harmonic structure design, were successfully prepared via a powder metallurgy route consisting of controlled mechanical milling of pre-alloyed powders followed by spark plasma sintering. The harmonic structured Co-Cr-Mo alloy with bimodal grain size distribution exhibited relatively higher strength together with higher ductility as compared to the coarse-grained specimens. The harmonic Co-Cr-Mo alloy exhibited a very complex deformation behavior wherein it was found that the higher strength and the high retained ductility are derived from fine-grained shell and coarse-grained core regions, respectively. Finally, it was observed that the peculiar spatial/topological arrangement of stronger fine-grained and ductile coarse-grained regions in the harmonic structure promotes uniformity of strain distribution, leading to improved mechanical properties by suppressing the localized plastic deformation during straining. Copyright © 2015 Elsevier B.V. All rights reserved.

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

PubMed

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

2018-01-14

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.

A field study of large-scale oscillation ripples in a very coarse-grained, high-energy marine environment

USGS Publications Warehouse

Hirschaut, D.W.; Dingler, J.R.

1982-01-01

Monastery Beach, Carmel, California is a pocket beach that sits within 200 m of the head of Carmel Submarine Canyon. Coarse to very coarse sand covers both the beach and adjacent shelf; in the latter area incoming waves have shaped the sand into large oscillation ripples. The accessibility of this area and a variable wave climate produce a unique opportunity to study large-scale coarse-grained ripples in a high-energy environment. These ripples, which only occur in very coarse sand, form under the intense, wave-generated currents that exist during storm conditions. Once formed, these ripples do not significantly change under lower energy waves. On three separate occasions scuba divers measured ripples and collected sand samples from ripple crests near fixed reference stakes along three transects. Ripple wavelength and grain size decreased with an increase in water depth. Sediment sorting was best closest to the surf zone and poorest at the rim of Carmel Canyon. Cobbles and gravel observed in ripple troughs represent lag deposits. Carmel Canyon refracts waves approaching Monastery Beach such that wave energy is focused towards the northern and southern portions of the beach, leaving the central part of the beach lower in energy. This energy distribution causes spatial variations in the ripples and grain sizes with the shortest wavelengths and smallest grain sizes being in the central part of the shelf.

A comparative computational study of coarse-grained and all-atom water models in shock Hugoniot states

NASA Astrophysics Data System (ADS)

Min, Sa Hoon; Berkowitz, Max L.

2018-04-01

We performed molecular dynamics simulations to study how well some of the water models used in simulations describe shocked states. Water in our simulations was described using three different models. One was an often-used all-atom TIP4P/2005 model, while the other two were coarse-grained models used with the MARTINI force field: non-polarizable and polarizable MARTINI water. The all-atom model provided results in good agreement with Hugoniot curves (for data on pressure versus specific volume or, equivalently, on shock wave velocity versus "piston" velocity) describing shocked states in the whole range of pressures (up to 11 GPa) under study. If simulations of shocked states of water using coarse-grained models were performed for short time periods, we observed that data obtained for shocked states at low pressure were fairly accurate compared to experimental Hugoniot curves. Polarizable MARTINI water still provided a good description of Hugoniot curves for pressures up to 11 GPa, while the results for the non-polarizable MARTINI water substantially deviated from the Hugoniot curves. We also calculated the temperature of the Hugoniot states and observed that for TIP4P/2005 water, they were consistent with those from theoretical calculations, while both coarse-grained models predicted much higher temperatures. These high temperatures for MARTINI water can be explained by the loss of degrees of freedom due to coarse-graining procedure.

Multiscale equation-free algorithms for molecular dynamics

NASA Astrophysics Data System (ADS)

Abi Mansour, Andrew

Molecular dynamics is a physics-based computational tool that has been widely employed to study the dynamics and structure of macromolecules and their assemblies at the atomic scale. However, the efficiency of molecular dynamics simulation is limited because of the broad spectrum of timescales involved. To overcome this limitation, an equation-free algorithm is presented for simulating these systems using a multiscale model cast in terms of atomistic and coarse-grained variables. Both variables are evolved in time in such a way that the cross-talk between short and long scales is preserved. In this way, the coarse-grained variables guide the evolution of the atom-resolved states, while the latter provide the Newtonian physics for the former. While the atomistic variables are evolved using short molecular dynamics runs, time advancement at the coarse-grained level is achieved with a scheme that uses information from past and future states of the system while accounting for both the stochastic and deterministic features of the coarse-grained dynamics. To complete the multiscale cycle, an atom-resolved state consistent with the updated coarse-grained variables is recovered using algorithms from mathematical optimization. This multiscale paradigm is extended to nanofluidics using concepts from hydrodynamics, and it is demonstrated for macromolecular and nanofluidic systems. A toolkit is developed for prototyping these algorithms, which are then implemented within the GROMACS simulation package and released as an open source multiscale simulator.

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

NASA Astrophysics Data System (ADS)

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.

Microscopic derivation of particle-based coarse-grained dynamics: Exact expression for memory function

NASA Astrophysics Data System (ADS)

Izvekov, Sergei

2017-03-01

We consider the generalized Langevin equations of motion describing exactly the particle-based coarse-grained dynamics in the classical microscopic ensemble that were derived recently within the Mori-Zwanzig formalism based on new projection operators [S. Izvekov, J. Chem. Phys. 138(13), 134106 (2013)]. The fundamental difference between the new family of projection operators and the standard Zwanzig projection operator used in the past to derive the coarse-grained equations of motion is that the new operators average out the explicit irrelevant trajectories leading to the possibility of solving the projected dynamics exactly. We clarify the definition of the projection operators and revisit the formalism to compute the projected dynamics exactly for the microscopic system in equilibrium. The resulting expression for the projected force is in the form of a "generalized additive fluctuating force" describing the departure of the generalized microscopic force associated with the coarse-grained coordinate from its projection. Starting with this key expression, we formulate a new exact formula for the memory function in terms of microscopic and coarse-grained conservative forces. We conclude by studying two independent limiting cases of practical importance: the Markov limit (vanishing correlations of projected force) and the limit of weak dependence of the memory function on the particle momenta. We present computationally affordable expressions which can be efficiently evaluated from standard molecular dynamics simulations.

Hierarchical coarse-graining strategy for protein-membrane systems to access mesoscopic scales

PubMed Central

Ayton, Gary S.; Lyman, Edward

2014-01-01

An overall multiscale simulation strategy for large scale coarse-grain simulations of membrane protein systems is presented. The protein is modeled as a heterogeneous elastic network, while the lipids are modeled using the hybrid analytic-systematic (HAS) methodology, where in both cases atomistic level information obtained from molecular dynamics simulation is used to parameterize the model. A feature of this approach is that from the outset liposome length scales are employed in the simulation (i.e., on the order of ½ a million lipids plus protein). A route to develop highly coarse-grained models from molecular-scale information is proposed and results for N-BAR domain protein remodeling of a liposome are presented. PMID:20158037

C–IBI: Targeting cumulative coordination within an iterative protocol to derive coarse-grained models of (multi-component) complex fluids

DOE PAGES

de Oliveira, Tiago E.; Netz, Paulo A.; Kremer, Kurt; ...

2016-05-03

We present a coarse-graining strategy that we test for aqueous mixtures. The method uses pair-wise cumulative coordination as a target function within an iterative Boltzmann inversion (IBI) like protocol. We name this method coordination iterative Boltzmann inversion (C–IBI). While the underlying coarse-grained model is still structure based and, thus, preserves pair-wise solution structure, our method also reproduces solvation thermodynamics of binary and/or ternary mixtures. In addition, we observe much faster convergence within C–IBI compared to IBI. To validate the robustness, we apply C–IBI to study test cases of solvation thermodynamics of aqueous urea and a triglycine solvation in aqueous urea.

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

PubMed

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.

Coarse-grained hydrodynamics from correlation functions

NASA Astrophysics Data System (ADS)

Palmer, Bruce

2018-02-01

This paper will describe a formalism for using correlation functions between different grid cells as the basis for determining coarse-grained hydrodynamic equations for modeling the behavior of mesoscopic fluid systems. Configurations from a molecular dynamics simulation or other atomistic simulation are projected onto basis functions representing grid cells in a continuum hydrodynamic simulation. Equilibrium correlation functions between different grid cells are evaluated from the molecular simulation and used to determine the evolution operator for the coarse-grained hydrodynamic system. The formalism is demonstrated on a discrete particle simulation of diffusion with a spatially dependent diffusion coefficient. Correlation functions are calculated from the particle simulation and the spatially varying diffusion coefficient is recovered using a fitting procedure.

Advanced Polymer Network Structures

DTIC Science & Technology

2016-02-01

double networks in a single step was identified from coarse-grained molecular dynamics simulations of polymer solvents bearing rigid side chains dissolved...in a polymer network. Coarse-grained molecular dynamics simulations also explored the mechanical behavior of traditional double networks and...DRI), polymer networks, polymer gels, molecular dynamics simulations , double networks 16. SECURITY CLASSIFICATION OF: 17. LIMITATION OF

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

PubMed

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.

Bayesian calibration of coarse-grained forces: Efficiently addressing transferability

NASA Astrophysics Data System (ADS)

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.

Temporal acceleration of spatially distributed kinetic Monte Carlo simulations

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

Chatterjee, Abhijit; Vlachos, Dionisios G.

The computational intensity of kinetic Monte Carlo (KMC) simulation is a major impediment in simulating large length and time scales. In recent work, an approximate method for KMC simulation of spatially uniform systems, termed the binomial {tau}-leap method, was introduced [A. Chatterjee, D.G. Vlachos, M.A. Katsoulakis, Binomial distribution based {tau}-leap accelerated stochastic simulation, J. Chem. Phys. 122 (2005) 024112], where molecular bundles instead of individual processes are executed over coarse-grained time increments. This temporal coarse-graining can lead to significant computational savings but its generalization to spatially lattice KMC simulation has not been realized yet. Here we extend the binomial {tau}-leapmore » method to lattice KMC simulations by combining it with spatially adaptive coarse-graining. Absolute stability and computational speed-up analyses for spatial systems along with simulations provide insights into the conditions where accuracy and substantial acceleration of the new spatio-temporal coarse-graining method are ensured. Model systems demonstrate that the r-time increment criterion of Chatterjee et al. obeys the absolute stability limit for values of r up to near 1.« less

Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule.

PubMed

Mandal, Taraknath; Marson, Ryan L; Larson, Ronald G

2016-10-04

We describe a systematic coarse-graining method to study crystallization and predict possible polymorphs of small organic molecules. In this method, a coarse-grained (CG) force field is obtained by inverse-Boltzmann iteration from the radial distribution function of atomistic simulations of the known crystal. With the force field obtained by this method, we show that CG simulations of the drug phenytoin predict growth of a crystalline slab from a melt of phenytoin, allowing determination of the fastest-growing surface, as well as giving the correct lattice parameters and crystal morphology. By applying meta-dynamics to the coarse-grained model, a new crystalline form of phenytoin (monoclinic, space group P2 1 ) was predicted which is different from the experimentally known crystal structure (orthorhombic, space group Pna2 1 ). Atomistic simulations and quantum calculations then showed the polymorph to be meta-stable at ambient temperature and pressure, and thermodynamically more stable than the conventional orthorhombic crystal at high pressure. The results suggest an efficient route to study crystal growth of small organic molecules that could also be useful for identification of possible polymorphs as well.

Hierarchical coarse-graining model for photosystem II including electron and excitation-energy transfer processes.

PubMed

Matsuoka, Takeshi; Tanaka, Shigenori; Ebina, Kuniyoshi

2014-03-01

We propose a hierarchical reduction scheme to cope with coupled rate equations that describe the dynamics of multi-time-scale photosynthetic reactions. To numerically solve nonlinear dynamical equations containing a wide temporal range of rate constants, we first study a prototypical three-variable model. Using a separation of the time scale of rate constants combined with identified slow variables as (quasi-)conserved quantities in the fast process, we achieve a coarse-graining of the dynamical equations reduced to those at a slower time scale. By iteratively employing this reduction method, the coarse-graining of broadly multi-scale dynamical equations can be performed in a hierarchical manner. We then apply this scheme to the reaction dynamics analysis of a simplified model for an illuminated photosystem II, which involves many processes of electron and excitation-energy transfers with a wide range of rate constants. We thus confirm a good agreement between the coarse-grained and fully (finely) integrated results for the population dynamics. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Quantitative comparison of alternative methods for coarse-graining biological networks

PubMed Central

Bowman, Gregory R.; Meng, Luming; Huang, Xuhui

2013-01-01

Markov models and master equations are a powerful means of modeling dynamic processes like protein conformational changes. However, these models are often difficult to understand because of the enormous number of components and connections between them. Therefore, a variety of methods have been developed to facilitate understanding by coarse-graining these complex models. Here, we employ Bayesian model comparison to determine which of these coarse-graining methods provides the models that are most faithful to the original set of states. We find that the Bayesian agglomerative clustering engine and the hierarchical Nyström expansion graph (HNEG) typically provide the best performance. Surprisingly, the original Perron cluster cluster analysis (PCCA) method often provides the next best results, outperforming the newer PCCA+ method and the most probable paths algorithm. We also show that the differences between the models are qualitatively significant, rather than being minor shifts in the boundaries between states. The performance of the methods correlates well with the entropy of the resulting coarse-grainings, suggesting that finding states with more similar populations (i.e., avoiding low population states that may just be noise) gives better results. PMID:24089717

Particle-based membrane model for mesoscopic simulation of cellular dynamics

NASA Astrophysics Data System (ADS)

Sadeghi, Mohsen; Weikl, Thomas R.; Noé, Frank

2018-01-01

We present a simple and computationally efficient coarse-grained and solvent-free model for simulating lipid bilayer membranes. In order to be used in concert with particle-based reaction-diffusion simulations, the model is purely based on interacting and reacting particles, each representing a coarse patch of a lipid monolayer. Particle interactions include nearest-neighbor bond-stretching and angle-bending and are parameterized so as to reproduce the local membrane mechanics given by the Helfrich energy density over a range of relevant curvatures. In-plane fluidity is implemented with Monte Carlo bond-flipping moves. The physical accuracy of the model is verified by five tests: (i) Power spectrum analysis of equilibrium thermal undulations is used to verify that the particle-based representation correctly captures the dynamics predicted by the continuum model of fluid membranes. (ii) It is verified that the input bending stiffness, against which the potential parameters are optimized, is accurately recovered. (iii) Isothermal area compressibility modulus of the membrane is calculated and is shown to be tunable to reproduce available values for different lipid bilayers, independent of the bending rigidity. (iv) Simulation of two-dimensional shear flow under a gravity force is employed to measure the effective in-plane viscosity of the membrane model and show the possibility of modeling membranes with specified viscosities. (v) Interaction of the bilayer membrane with a spherical nanoparticle is modeled as a test case for large membrane deformations and budding involved in cellular processes such as endocytosis. The results are shown to coincide well with the predicted behavior of continuum models, and the membrane model successfully mimics the expected budding behavior. We expect our model to be of high practical usability for ultra coarse-grained molecular dynamics or particle-based reaction-diffusion simulations of biological systems.

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

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

Harmandaris, Vagelis, E-mail: harman@uoc.gr; Institute of Applied and Computational Mathematics; Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr

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 entirelymore » 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.« less

Coarse-Grained Molecular Dynamics Simulation of Ionic Polymer Networks

DTIC Science & Technology

2008-07-01

AFRL-RX-WP-TP-2009-4198 COARSE-GRAINED MOLECULAR DYNAMICS SIMULATION OF IONIC POLYMER NETWORKS (Postprint) T.E. Dirama, V. Varshney, K.L...GRAINED MOLECULAR DYNAMICS SIMULATION OF IONIC POLYMER NETWORKS (Postprint) 5a. CONTRACT NUMBER FA8650-05-D-5807-0052 5b. GRANT NUMBER 5c...We studied two types of networks which differ only by one containing ionic pairs that amount to 7% of the total number of bonds present. The stress

A multi-state coarse grained modeling approach for an intrinsically disordered peptide

NASA Astrophysics Data System (ADS)

Ramezanghorbani, Farhad; Dalgicdir, Cahit; Sayar, Mehmet

2017-09-01

Many proteins display a marginally stable tertiary structure, which can be altered via external stimuli. Since a majority of coarse grained (CG) models are aimed at structure prediction, their success for an intrinsically disordered peptide's conformational space with marginal stability and sensitivity to external stimuli cannot be taken for granted. In this study, by using the LKα 14 peptide as a test system, we demonstrate a bottom-up approach for constructing a multi-state CG model, which can capture the conformational behavior of this peptide in three distinct environments with a unique set of interaction parameters. LKα 14 is disordered in dilute solutions; however, it strictly adopts the α -helix conformation upon aggregation or when in contact with a hydrophobic/hydrophilic interface. Our bottom-up approach combines a generic base model, that is unbiased for any particular secondary structure, with nonbonded interactions which represent hydrogen bonds, electrostatics, and hydrophobic forces. We demonstrate that by using carefully designed all atom potential of mean force calculations from all three states of interest, one can get a balanced representation of the nonbonded interactions. Our CG model behaves intrinsically disordered in bulk water, folds into an α -helix in the presence of an interface or a neighboring peptide, and is stable as a tetrameric unit, successfully reproducing the all atom molecular dynamics simulations and experimental results.

A multi-state coarse grained modeling approach for an intrinsically disordered peptide.

PubMed

Ramezanghorbani, Farhad; Dalgicdir, Cahit; Sayar, Mehmet

2017-09-07

Many proteins display a marginally stable tertiary structure, which can be altered via external stimuli. Since a majority of coarse grained (CG) models are aimed at structure prediction, their success for an intrinsically disordered peptide's conformational space with marginal stability and sensitivity to external stimuli cannot be taken for granted. In this study, by using the LKα14 peptide as a test system, we demonstrate a bottom-up approach for constructing a multi-state CG model, which can capture the conformational behavior of this peptide in three distinct environments with a unique set of interaction parameters. LKα14 is disordered in dilute solutions; however, it strictly adopts the α-helix conformation upon aggregation or when in contact with a hydrophobic/hydrophilic interface. Our bottom-up approach combines a generic base model, that is unbiased for any particular secondary structure, with nonbonded interactions which represent hydrogen bonds, electrostatics, and hydrophobic forces. We demonstrate that by using carefully designed all atom potential of mean force calculations from all three states of interest, one can get a balanced representation of the nonbonded interactions. Our CG model behaves intrinsically disordered in bulk water, folds into an α-helix in the presence of an interface or a neighboring peptide, and is stable as a tetrameric unit, successfully reproducing the all atom molecular dynamics simulations and experimental results.

The role of atomic level steric effects and attractive forces in protein folding.

PubMed

Lammert, Heiko; Wolynes, Peter G; Onuchic, José N

2012-02-01

Protein folding into tertiary structures is controlled by an interplay of attractive contact interactions and steric effects. We investigate the balance between these contributions using structure-based models using an all-atom representation of the structure combined with a coarse-grained contact potential. Tertiary contact interactions between atoms are collected into a single broad attractive well between the C(β) atoms between each residue pair in a native contact. Through the width of these contact potentials we control their tolerance for deviations from the ideal structure and the spatial range of attractive interactions. In the compact native state dominant packing constraints limit the effects of a coarse-grained contact potential. During folding, however, the broad attractive potentials allow an early collapse that starts before the native local structure is completely adopted. As a consequence the folding transition is broadened and the free energy barrier is decreased. Eventually two-state folding behavior is lost completely for systems with very broad attractive potentials. The stabilization of native-like residue interactions in non-perfect geometries early in the folding process frequently leads to structural traps. Global mirror images are a notable example. These traps are penalized by the details of the repulsive interactions only after further collapse. Successful folding to the native state requires simultaneous guidance from both attractive and repulsive interactions. Copyright © 2011 Wiley Periodicals, Inc.

Effect of aggregate graining compositions on skid resistance of Exposed Aggregate Concrete pavement

NASA Astrophysics Data System (ADS)

Wasilewska, Marta; Gardziejczyk, Wladysław; Gierasimiuk, Pawel

2018-05-01

The paper presents the evaluation of skid resistance of EAC (Exposed Aggregate Concrete) pavements which differ in aggregate graining compositions. The tests were carried out on concrete mixes with a maximum aggregate size of 8 mm. Three types of coarse aggregates were selected depending on their resistance to polishing which was determined on the basis of the PSV (Polished Stone Value). Basalt (PSV 48), gabbro (PSV 50) and trachybasalt (PSV 52) aggregates were chosen. For each type of aggregate three graining compositions were designed, which differed in the content of coarse aggregate > 4mm. Their content for each series was as follows: A - 38%, B - 50% and C - 68%. Evaluation of the skid resistance has been performed using the FAP (Friction After Polishing) test equipment also known as the Wehner/Schulze machine. Laboratory method enables to compare the skid resistance of different types of wearing course under specified conditions simulating polishing processes. In addition, macrotexture measurements were made on the surface of each specimen using the Elatexure laser profile. Analysis of variance showed that at significance level α = 0.05, aggregate graining compositions as well as the PSV have a significant influence on the obtained values of the friction coefficient μm of the tested EAC pavements. The highest values of the μm have been obtained for EAC with the lowest amount of coarse aggregates (compositions A). In these cases the resistance to polishing of the aggregate does not significantly affect the friction coefficients. This is related to the large areas of cement mortar between the exposed coarse grains. Based on the analysis of microscope images, it was observed that the coarse aggregates were not sufficiently exposed. It has been proved that PSV significantly affected the coefficient of friction in the case of compositions B and C. This is caused by large areas of exposed coarse aggregate. The best parameters were achieved for the EAC pavements with graining composition B and C and trachybasalt aggregate.

Spall Fracture Patterns for the Heterophase Cu-Al-Ni Alloy in Ultrafine- and Coarse-Grained States Exposed to a Nanosecond Relativistic High-Current Electron Beam

NASA Astrophysics Data System (ADS)

Dudarev, E. F.; Markov, A. B.; Mayer, A. E.; Bakach, G. P.; Tabachenko, A. N.; Kashin, O. A.; Pochivalova, G. P.; Skosyrskii, A. B.; Kitsanov, S. A.; Zhorovkov, M. F.; Yakovlev, E. V.

2013-05-01

A comparative study of spall fracture patterns for the heterophase Cu - 8.45% Al - 5.06% Ni alloy (аt.%) in ultrafine- and coarse-grained states under shock-wave loading using the "SINUS-7" electron accelerator is carried out. For electron energy of 1.4 MeV, pulse duration of 50 ns, and power density of 1.6·1010 W/cm2, the shock wave amplitude was 8 GPa and the strain rate was ~2·105 s-1. It is established that the thickness of the spalled layer increased for both grained structures, and the degree of plastic strain decreased with increasing target thickness. Based on experimental data obtained and results of theoretical calculations, it is demonstrated that the spall strength of ultrafine- and coarse-grained structures is ~3 GPa. The data on the grained structure at different distances from the spall surface and spall fraction patterns and mechanism are presented.

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

NASA Astrophysics Data System (ADS)

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.

Microstructure and nanohardness distribution in a polycrystalline Zn deformed by high strain rate impact

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

Dirras, G., E-mail: dirras@univ-paris13.fr; Ouarem, A.; Couque, H.

2011-05-15

Polycrystalline Zn with an average grain size of about 300 {mu}m was deformed by direct impact Hopkinson pressure bar at a velocity of 29 m/s. An inhomogeneous grain structure was found consisting of a center region having large average grain size of 20 {mu}m surrounded by a fine-grained rim with an average grain size of 6 {mu}m. Transmission electron microscopy investigations showed a significant dislocation density in the large-grained area while in the fine-grained rim the dislocation density was negligible. Most probably, the higher strain yielded recrystallization in the outer ring while in the center only recovery occurred. The hardeningmore » effect of dislocations overwhelms the smaller grain size strengthening in the center part resulting in higher nanohardness in this region than in the outer ring. - Graphical Abstract: (a): EBSD micrograph showing the initial microstructure of polycrystalline Zn that was subsequently submitted to high strain rate impact. (b): an inhomogeneous grain size refinement was obtained which consists of a central coarse-grained area, surrounded by a fine-grained recrystallized rim. The black arrow points to the disc center. Research Highlights: {yields} A polycrystalline Zn specimen was submitted to high strain rate impact loading. {yields} Inhomogeneous grain refinement occurred due to strain gradient in impacted sample. {yields} A fine-grained recrystallized rim surrounded the coarse-grained center of specimen. {yields} The coarse-grained center exhibited higher hardness than the fine-grained rim. {yields} The higher hardness of the center was caused by the higher dislocation density.« less

Evolution of twinning in extruded AZ31 alloy with bimodal grain structure

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

Garcés, G., E-mail: ggarces@cenim.csic.es

2017-04-15

Twinning in extruded AZ31 alloy with a bimodal grain structure is studied under compression along the extrusion direction. This study has combined in-situ measurements during the compression tests by Synchrotron Radiation Diffraction and Acoustic Emission techniques and the evaluation of the microstructure and texture in post-mortem compression samples deformed at different strains. The microstructure of the alloy is characterized by the coexistence of large areas of fine dynamic recrystallized grains and coarse non-recrystallized grains elongated along extrusion direction. Twinning occurs initially in large elongated grains before the macroscopic yield stress which is controlled by the twinning in equiaxed dynamically recrystallizedmore » grains. - Highlights: • The AZ31 extruded at low temperature exhibits a bimodal grains structure. • Twinning takes place before macroscopic yielding in coarse non-DRXed grains. • DRXed grains controls the beginning of plasticity in magnesium alloys with bimodal grain structure.« less

Nonideal detonation regimes in low density explosives

NASA Astrophysics Data System (ADS)

Ershov, A. P.; Kashkarov, A. O.; Pruuel, E. R.; Satonkina, N. P.; Sil'vestrov, V. V.; Yunoshev, A. S.; Plastinin, A. V.

2016-02-01

Measurements using Velocity Interferometer System for Any Reflector (VISAR) were performed for three high explosives at densities slightly above the natural loose-packed densities. The velocity histories at the explosive/window interface demonstrate that the grain size of the explosives plays an important role. Fine-grained materials produced rather smooth records with reduced von Neumann spike amplitudes. For commercial coarse-grained specimens, the chemical spike (if detectable) was more pronounced. This difference can be explained as a manifestation of partial burn up. In fine-grained explosives, which are more sensitive, the reaction can proceed partly within the compression front, which leads to a lower initial shock amplitude. The reaction zone was shorter in fine-grained materials because of higher density of hot spots. The noise level was generally higher for the coarse-grained explosives, which is a natural stochastic effect of the highly non-uniform flow of the heterogeneous medium. These results correlate with our previous data of electrical conductivity diagnostics. Instead of the classical Zel'dovich-von Neumann-Döring profiles, violent oscillations around the Chapman-Jouguet level were observed in about half of the shots using coarse-grained materials. We suggest that these unusual records may point to a different detonation wave propagation mechanism.

Effects of debris-flow composition on runout and erosion

NASA Astrophysics Data System (ADS)

Haas, T. D.; Kleinhans, M. G.

2016-12-01

Predicting debris-flow runout is of major importance for hazard mitigation. Apart from topography and volume, runout depends on debris-flow composition (i.e., particle-size distribution and water content), but how is poorly understood. Moreover, debris flows can grow greatly in size by entrainment of bed material, enhancing their volume and thereby runout and hazardous impact. Debris-flow erosion rates also depend on debris-flow composition, but the relation between the two is largely unexplored. Composition thus strongly affects the dynamics of debris flows. We experimentally investigate the effects of composition on debris-flow runout and erosion. We find a clear optimum in the relations of runout with coarse-material fraction and clay fraction. Increasing coarse material concentration leads to larger runout. However, excess coarse material results in a large accumulation of coarse debris at the flow front and enhances diffusivity, increasing frontal friction and decreasing runout. Increasing clay content initially enhances runout, but too much clay leads to very viscous flows, reducing runout. We further find that debris-flow runout depends at least as much on composition as on topography. In general, erosion depth increases with basal shear stress in our experiments, while there is no correlation with grain collisional stress. There are substantial differences in the scour caused by different types of debris flows. Mean and maximum erosion depths generally become larger with increasing water fraction and grain size and decrease with increasing clay content. However, the erodibility of the very coarse-grained experimental debris flows is unrelated to basal shear stress. This relates to the relatively large influence of grain-collisional stress to the total bed stress in these flows (30-50%). The relative effect of grain-collisional stress is low in the other experimental debris flows (<5%) causing erosion to be largely controlled by basal shear stress. These results show that the erosive behaviour of debris flows may change from basal-shear stress dominated to grain-collisional stress dominated in increasingly coarse-grained debris flows. In short, this study improves our understanding of the effects of debris-flow composition on runout and erosion.

Lubrication by Diamond and Diamondlike Carbon Coatings

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1997-01-01

Regardless of environment (ultrahigh vacuum, humid air, dry nitrogen, or water), ion-beam-deposited diamondlike carbon (DLC) and nitrogen-ion-implanted, chemical-vapor-deposited (CVD) diamond films had low steady-state coefficients of friction (less than 0.1) and low wear rates (less than or equal to 10(exp -6)cu mm/N(dot)m). These films can be used as effective wear-resistant, self-lubricating coatings regardless of environment. On the other hand, as-deposited, fine-grain CVD diamond films; polished, coarse-grain CVD diamond films; and polished and then fluorinated, coarse-grain CVD diamond films can be used as effective wear-resistant, self-lubricating coatings in humid air, in dry nitrogen, and in water, but they had a high coefficient of friction and a high wear rate in ultrahigh vacuum. The polished, coarse-grain CVD diamond film revealed an extremely low wear rate, far less than 10(exp 10) cu mm/N(dot)m, in water.

Design of Energetic Ionic Liquids (Preprint)

DTIC Science & Technology

2008-05-07

mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining techniques. 15. SUBJECT TERMS 16. SECURITY...simulations utilizing polarizable force fields, and mesoscale-level simulations of bulk ionic liquids based upon multiscale coarse graining...Simulations of the Energetic Ionic Liquid 1-hydroxyethyl-4-amino-1, 2, 4- triazolium Nitrate (HEATN): Molecular dynamics (MD) simulations have been

Time evolution as refining, coarse graining and entangling

NASA Astrophysics Data System (ADS)

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.

Subsurface Optical Microscopy of Coarse Grain Spinels. Phase 1

DTIC Science & Technology

2013-12-01

A 456 nm LED line bar illuminated in figure 15 and a Xenon fiber optic bar illuminator is shown for figure 16. The optical in situ or subsurface ... imaging of coarse grain spinels and AlONs is optically more complex than expected. An overhead view of the side illumination field is shown in figure 20

PACSAB: Coarse-Grained Force Field for the Study of Protein-Protein Interactions and Conformational Sampling in Multiprotein Systems.

PubMed

Emperador, Agustí; Sfriso, Pedro; Villarreal, Marcos Ariel; Gelpí, Josep Lluis; Orozco, Modesto

2015-12-08

Molecular dynamics simulations of proteins are usually performed on a single molecule, and coarse-grained protein models are calibrated using single-molecule simulations, therefore ignoring intermolecular interactions. We present here a new coarse-grained force field for the study of many protein systems. The force field, which is implemented in the context of the discrete molecular dynamics algorithm, is able to reproduce the properties of folded and unfolded proteins, in both isolation, complexed forming well-defined quaternary structures, or aggregated, thanks to its proper evaluation of protein-protein interactions. The accuracy and computational efficiency of the method makes it a universal tool for the study of the structure, dynamics, and association/dissociation of proteins.

Temperature dependence of the radiation tolerance of nanocrystalline pyrochlores A 2Ti 2O 7 (A = Gd, Ho and Lu)

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

Wen, J.; Sun, C.; Dholabhai, P. P.

A potentially enhanced radiation resistance of nanocrystalline materials, as a consequence of the high density of interfaces and surfaces, has attracted much attention both to understand the fundamental role of these defect sinks and to develop them for high-radiation environments. Here, irradiation response of nanocrystalline A 2Ti 2O 7 (A = Gd, Ho and Lu) pyrochlore powders with grain sizes of 20–30 nm was investigated by 1-MeV Kr 2+ ion bombardment. In situ transmission electron microscopy (TEM) revealed that the critical amorphization fluence for each nanocrystalline compound at room temperature was greater than that for their coarse-grained counterparts, indicating anmore » enhanced amorphization resistance. The effect of temperature on the irradiation response of one of these compounds, nanocrystalline Lu 2Ti 2O 7, was further examined by performing ion irradiation at an elevated temperature range of 480–600 K. The critical amorphization temperature (T c) was found to be noticeably higher in nanocrystalline Lu 2Ti 2O 7 (610 K) than its coarse-grained counterpart (480 K), revealing that nanocrystalline Lu 2Ti 2O 7 is less resistant to amorphization compared to its coarse-grained phase under high temperatures. We interpret these results with the aid of atomistic simulations. Molecular statics calculations find that cation antisite defects are less energetically costly to form near surfaces than in the bulk, suggesting that the nanocrystalline form of these materials is generally less susceptible to amorphization than coarse-grained counterparts at low temperatures where defect kinetics are negligible. In contrast, at high temperatures, the annealing efficiency of antisite defects by cation interstitials is significantly reduced due to the sink properties of the surfaces in the nanocrystalline pyrochlore, which contributes to the observed higher amorphization temperature in the nano-grained phase than in coarse-grained counterpart. Altogether, these results provide new insight into the behavior of nanocrystalline materials under irradiation.« less

Temperature dependence of the radiation tolerance of nanocrystalline pyrochlores A 2Ti 2O 7 (A = Gd, Ho and Lu)

DOE PAGES

Wen, J.; Sun, C.; Dholabhai, P. P.; ...

2016-03-21

A potentially enhanced radiation resistance of nanocrystalline materials, as a consequence of the high density of interfaces and surfaces, has attracted much attention both to understand the fundamental role of these defect sinks and to develop them for high-radiation environments. Here, irradiation response of nanocrystalline A 2Ti 2O 7 (A = Gd, Ho and Lu) pyrochlore powders with grain sizes of 20–30 nm was investigated by 1-MeV Kr 2+ ion bombardment. In situ transmission electron microscopy (TEM) revealed that the critical amorphization fluence for each nanocrystalline compound at room temperature was greater than that for their coarse-grained counterparts, indicating anmore » enhanced amorphization resistance. The effect of temperature on the irradiation response of one of these compounds, nanocrystalline Lu 2Ti 2O 7, was further examined by performing ion irradiation at an elevated temperature range of 480–600 K. The critical amorphization temperature (T c) was found to be noticeably higher in nanocrystalline Lu 2Ti 2O 7 (610 K) than its coarse-grained counterpart (480 K), revealing that nanocrystalline Lu 2Ti 2O 7 is less resistant to amorphization compared to its coarse-grained phase under high temperatures. We interpret these results with the aid of atomistic simulations. Molecular statics calculations find that cation antisite defects are less energetically costly to form near surfaces than in the bulk, suggesting that the nanocrystalline form of these materials is generally less susceptible to amorphization than coarse-grained counterparts at low temperatures where defect kinetics are negligible. In contrast, at high temperatures, the annealing efficiency of antisite defects by cation interstitials is significantly reduced due to the sink properties of the surfaces in the nanocrystalline pyrochlore, which contributes to the observed higher amorphization temperature in the nano-grained phase than in coarse-grained counterpart. Altogether, these results provide new insight into the behavior of nanocrystalline materials under irradiation.« less

Precipitation Kinetics of M23C6 Carbides in the Super304H Austenitic Heat-Resistant Steel

NASA Astrophysics Data System (ADS)

Zhou, Qingwen; Ping, Shaobo; Meng, Xiaobo; Wang, Ruikun; Gao, Yan

2017-12-01

The precipitation kinetics of M23C6 carbides in Super304H and TP304H steels were investigated using the selective-etching method, SEM backscattered electron images and Image-Pro-Plus 6.0 software. Precipitation-temperature-time (PTT) diagrams of M23C6 carbides in the as-received Super304H (fine grains), coarsened Super304H (coarse grains) and TP304H (coarse grains) steels all show the typical C-shaped character with nose temperature range from 800 to 850 °C. Compared with the TP304H steel, the same trend is found of the PTT curve of M23C6 carbides for both kinds of Super304H steels, but their start lines move to the right and finish lines to the left. The preferential formation of Nb(C,N) phase at grain boundaries in the Super304H steels inhibited the nucleation of M23C6 carbides in the early stage of precipitation, causing the right shift of the start line of PTT curve. The main reason for the left shift of the finish line of the two Super304H steels was the quicker growing and coarsening rate of M23C6 in the later precipitation stage due to their higher C content than in TP304H. For the difference in PPT curves between the two grain sizes of the Super304H steel, the lower diffusion rate of atoms in the coarse-grained Super304H steel may explain its righter finish line than the fine-grained counterpart, while the reason for its lefter start line is due to the higher solute segregation along coarse-grained boundaries.

A Comparison of Coarse-Grained and Continuum Models for Membrane Bending in Lipid Bilayer Fusion Pores

PubMed Central

Yoo, Jejoong; Jackson, Meyer B.; Cui, Qiang

2013-01-01

To establish the validity of continuum mechanics models quantitatively for the analysis of membrane remodeling processes, we compare the shape and energies of the membrane fusion pore predicted by coarse-grained (MARTINI) and continuum mechanics models. The results at these distinct levels of resolution give surprisingly consistent descriptions for the shape of the fusion pore, and the deviation between the continuum and coarse-grained models becomes notable only when the radius of curvature approaches the thickness of a monolayer. Although slow relaxation beyond microseconds is observed in different perturbative simulations, the key structural features (e.g., dimension and shape of the fusion pore near the pore center) are consistent among independent simulations. These observations provide solid support for the use of coarse-grained and continuum models in the analysis of membrane remodeling. The combined coarse-grained and continuum analysis confirms the recent prediction of continuum models that the fusion pore is a metastable structure and that its optimal shape is neither toroidal nor catenoidal. Moreover, our results help reveal a new, to our knowledge, bowing feature in which the bilayers close to the pore axis separate more from one another than those at greater distances from the pore axis; bowing helps reduce the curvature and therefore stabilizes the fusion pore structure. The spread of the bilayer deformations over distances of hundreds of nanometers and the substantial reduction in energy of fusion pore formation provided by this spread indicate that membrane fusion can be enhanced by allowing a larger area of membrane to participate and be deformed. PMID:23442963

Gradients estimation from random points with volumetric tensor in turbulence

NASA Astrophysics Data System (ADS)

Watanabe, Tomoaki; Nagata, Koji

2017-12-01

We present an estimation method of fully-resolved/coarse-grained gradients from randomly distributed points in turbulence. The method is based on a linear approximation of spatial gradients expressed with the volumetric tensor, which is a 3 × 3 matrix determined by a geometric distribution of the points. The coarse grained gradient can be considered as a low pass filtered gradient, whose cutoff is estimated with the eigenvalues of the volumetric tensor. The present method, the volumetric tensor approximation, is tested for velocity and passive scalar gradients in incompressible planar jet and mixing layer. Comparison with a finite difference approximation on a Cartesian grid shows that the volumetric tensor approximation computes the coarse grained gradients fairly well at a moderate computational cost under various conditions of spatial distributions of points. We also show that imposing the solenoidal condition improves the accuracy of the present method for solenoidal vectors, such as a velocity vector in incompressible flows, especially when the number of the points is not large. The volumetric tensor approximation with 4 points poorly estimates the gradient because of anisotropic distribution of the points. Increasing the number of points from 4 significantly improves the accuracy. Although the coarse grained gradient changes with the cutoff length, the volumetric tensor approximation yields the coarse grained gradient whose magnitude is close to the one obtained by the finite difference. We also show that the velocity gradient estimated with the present method well captures the turbulence characteristics such as local flow topology, amplification of enstrophy and strain, and energy transfer across scales.

Sediment delivery after a wildfire

USGS Publications Warehouse

Reneau, Steven L.; Katzman, D.; Kuyumjian, G.A.; Lavine, A.; Malmon, D.V.

2007-01-01

We use a record of sedimentation a small reservoir within the Cerro Grande burn area, New Mexico, to document postfire delivery of ash, other fine-grained sediment carried in suspension within floods, and coarse-grained sediment transported as bedload over a five-year period. Ash content of sediment layers is estimated using fallout 137Cs as a tracer, and ash concentrations are shown to rapidly decrease through a series of moderate-intensity convective storms in the first rainy season after the fire. Over 90% of the ash was delivered to the reservoir in the first year, and ash concentrations in suspended sediment were negligible after the second year. Delivery of the remainder of the fine sediment also declined rapidly after the first year despite the occurrence of higher-intensity storms in the second year. Fine sediment loads after five years remained significantly above prefire averages. Deposition of coarse-grained sediment was irregular in time and was associated with transport by snowmelt runoff of sediment stored along the upstream channel during short-duration summer floods. Coarse sediment delivery in the first four years was strongly correlated with snowmelt volume, suggesting a transport-limited system with abundant available sediment. Transport rates of coarse sediment declined in the fifth year, consistent with a transition to a more stable channel as the accessible sediment supply was depleted and the channel bed coarsened. Maximum impacts from ash and other fine-grained sediment therefore occurred soon after the fire, whereas the downstream impacts from coarse-grained sediment were attenuated by the more gradual process of bedload sediment transport. ?? 2007 Geological Society of America.

Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids

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

Dunn, Nicholas J. H.; Noid, W. G., E-mail: wnoid@chem.psu.edu

2015-12-28

The present work investigates the capability of bottom-up coarse-graining (CG) methods for accurately modeling both structural and thermodynamic properties of all-atom (AA) models for molecular liquids. In particular, we consider 1, 2, and 3-site CG models for heptane, as well as 1 and 3-site CG models for toluene. For each model, we employ the multiscale coarse-graining method to determine interaction potentials that optimally approximate the configuration dependence of the many-body potential of mean force (PMF). We employ a previously developed “pressure-matching” variational principle to determine a volume-dependent contribution to the potential, U{sub V}(V), that approximates the volume-dependence of the PMF.more » We demonstrate that the resulting CG models describe AA density fluctuations with qualitative, but not quantitative, accuracy. Accordingly, we develop a self-consistent approach for further optimizing U{sub V}, such that the CG models accurately reproduce the equilibrium density, compressibility, and average pressure of the AA models, although the CG models still significantly underestimate the atomic pressure fluctuations. Additionally, by comparing this array of models that accurately describe the structure and thermodynamic pressure of heptane and toluene at a range of different resolutions, we investigate the impact of bottom-up coarse-graining upon thermodynamic properties. In particular, we demonstrate that U{sub V} accounts for the reduced cohesion in the CG models. Finally, we observe that bottom-up coarse-graining introduces subtle correlations between the resolution, the cohesive energy density, and the “simplicity” of the model.« less

The nature of turbulence in a triangular lattice gas automaton

NASA Astrophysics Data System (ADS)

Duong-Van, Minh; Feit, M. D.; Keller, P.; Pound, M.

1986-12-01

Power spectra calculated from the coarse-graining of a simple lattice gas automaton, and those of time averaging other stochastic times series that we have investigated, have exponents in the range -1.6 to -2, consistent with observation of fully developed turbulence. This power spectrum is a natural consequence of coarse-graining; the exponent -2 represents the continuum limit.

High capacitance of coarse-grained carbide derived carbon electrodes

DOE PAGES

Dyatkin, Boris; Gogotsi, Oleksiy; Malinovskiy, Bohdan; ...

2016-01-01

Here, we report exceptional electrochemical properties of supercapacitor electrodes composed of large, granular carbide-derived carbon (CDC) particles. We synthesized 70–250 μm sized particles with high surface area and a narrow pore size distribution, using a titanium carbide (TiC) precursor. Electrochemical cycling of these coarse-grained powders defied conventional wisdom that a small particle size is strictly required for supercapacitor electrodes and allowed high charge storage densities, rapid transport, and good rate handling ability. Moreover, the material showcased capacitance above 100 F g -1 at sweep rates as high as 250 mV s -1 in organic electrolyte. 250–1000 micron thick dense CDCmore » films with up to 80 mg cm -2 loading showed superior areal capacitances. The material significantly outperformed its activated carbon counterpart in organic electrolytes and ionic liquids. Furthermore, large internal/external surface ratio of coarse-grained carbons allowed the resulting electrodes to maintain high electrochemical stability up to 3.1 V in ionic liquid electrolyte. In addition to presenting novel insights into the electrosorption process, these coarse-grained carbons offer a pathway to low-cost, high-performance implementation of supercapacitors in automotive and grid-storage applications.« less

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

NASA Astrophysics Data System (ADS)

Sanyal, Tanmoy; Shell, M. Scott

2016-07-01

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.

High capacitance of coarse-grained carbide derived carbon electrodes

NASA Astrophysics Data System (ADS)

Dyatkin, Boris; Gogotsi, Oleksiy; Malinovskiy, Bohdan; Zozulya, Yuliya; Simon, Patrice; Gogotsi, Yury

2016-02-01

We report exceptional electrochemical properties of supercapacitor electrodes composed of large, granular carbide-derived carbon (CDC) particles. Using a titanium carbide (TiC) precursor, we synthesized 70-250 μm sized particles with high surface area and a narrow pore size distribution. Electrochemical cycling of these coarse-grained powders defied conventional wisdom that a small particle size is strictly required for supercapacitor electrodes and allowed high charge storage densities, rapid transport, and good rate handling ability. The material showcased capacitance above 100 F g-1 at sweep rates as high as 250 mV s-1 in organic electrolyte. 250-1000 micron thick dense CDC films with up to 80 mg cm-2 loading showed superior areal capacitances. The material significantly outperformed its activated carbon counterpart in organic electrolytes and ionic liquids. Furthermore, large internal/external surface ratio of coarse-grained carbons allowed the resulting electrodes to maintain high electrochemical stability up to 3.1 V in ionic liquid electrolyte. In addition to presenting novel insights into the electrosorption process, these coarse-grained carbons offer a pathway to low-cost, high-performance implementation of supercapacitors in automotive and grid-storage applications.

Oil-water interfaces with surfactants: A systematic approach to determine coarse-grained model parameters

NASA Astrophysics Data System (ADS)

Vu, Tuan V.; Papavassiliou, Dimitrios V.

2018-05-01

In order to investigate the interfacial region between oil and water with the presence of surfactants using coarse-grained computations, both the interaction between different components of the system and the number of surfactant molecules present at the interface play an important role. However, in many prior studies, the amount of surfactants used was chosen rather arbitrarily. In this work, a systematic approach to develop coarse-grained models for anionic surfactants (such as sodium dodecyl sulfate) and nonionic surfactants (such as octaethylene glycol monododecyl ether) in oil-water interfaces is presented. The key is to place the theoretically calculated number of surfactant molecules on the interface at the critical micelle concentration. Based on this approach, the molecular description of surfactants and the effects of various interaction parameters on the interfacial tension are investigated. The results indicate that the interfacial tension is affected mostly by the head-water and tail-oil interaction. Even though the procedure presented herein is used with dissipative particle dynamics models, it can be applied for other coarse-grained methods to obtain the appropriate set of parameters (or force fields) to describe the surfactant behavior on the oil-water interface.

A Coarse-Grained Elastic Network Atom Contact Model and Its Use in the Simulation of Protein Dynamics and the Prediction of the Effect of Mutations

PubMed Central

Frappier, Vincent; Najmanovich, Rafael J.

2014-01-01

Normal mode analysis (NMA) methods are widely used to study dynamic aspects of protein structures. Two critical components of NMA methods are coarse-graining in the level of simplification used to represent protein structures and the choice of potential energy functional form. There is a trade-off between speed and accuracy in different choices. In one extreme one finds accurate but slow molecular-dynamics based methods with all-atom representations and detailed atom potentials. On the other extreme, fast elastic network model (ENM) methods with Cα−only representations and simplified potentials that based on geometry alone, thus oblivious to protein sequence. Here we present ENCoM, an Elastic Network Contact Model that employs a potential energy function that includes a pairwise atom-type non-bonded interaction term and thus makes it possible to consider the effect of the specific nature of amino-acids on dynamics within the context of NMA. ENCoM is as fast as existing ENM methods and outperforms such methods in the generation of conformational ensembles. Here we introduce a new application for NMA methods with the use of ENCoM in the prediction of the effect of mutations on protein stability. While existing methods are based on machine learning or enthalpic considerations, the use of ENCoM, based on vibrational normal modes, is based on entropic considerations. This represents a novel area of application for NMA methods and a novel approach for the prediction of the effect of mutations. We compare ENCoM to a large number of methods in terms of accuracy and self-consistency. We show that the accuracy of ENCoM is comparable to that of the best existing methods. We show that existing methods are biased towards the prediction of destabilizing mutations and that ENCoM is less biased at predicting stabilizing mutations. PMID:24762569

Tensile fracture of coarse-Grained cast austenitic manganese steels

NASA Astrophysics Data System (ADS)

Rittel, D.; Roman, I.

1988-09-01

Tensile fracture of coarse-grained (0.25 to 1 mm) cast austenitic manganese (Hadfield) steels has been investigated. Numerous surface discontinuities nucleate in coarse slip bands, on the heavily deformed surface of tensile specimens. These discontinuities do not propagate radially and final fracture results from central specimen cracking at higher strains. On the microscopic scale, bulk voids nucleate during the entire plastic deformation and they do not coalesce by shear localization (e.g., void-sheet) mechanism. Close voids coalesce by internal necking, whereas distant voids are bridged by means of small voids which nucleate at later stages of the plastic deformation. The high toughness of Hadfield steels is due to their high strain-hardening capacity which stabilizes the plastic deformation, and avoids shear localization and loss of load-bearing capacity. The observed dependence of measured mechanical properties on the specimen’s geometry results from the development of a surface layer which charac-terizes the deformation of this coarse-grained material.

Mechanical Behavior of Nanostructured and Ultrafine Grained Materials under Shock Wave Loadings. Experimental Data and Results of Computer Simulation.

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir

2011-06-01

Features of mechanical behavior of nanostructured (NS) and ultrafine grained (UFG) metal and ceramic materials under quasistatic and shock wave loadings are discussed in this report. Multilevel models developed within the approach of computational mechanics of materials were used for simulation mechanical behavior of UFG and NS metals and ceramics. Comparisons of simulation results with experimental data are presented. Models of mechanical behavior of nanostructured metal alloys takes into account a several structural factors influencing on the mechanical behavior of materials (type of a crystal lattice, density of dislocations, a size of dislocation substructures, concentration and size of phase precipitation, and distribution of grains sizes). Results show the strain rate sensitivity of the yield stress of UFG and polycrystalline alloys is various in a range from 103 up to 106 1/s. But the difference of the Hugoniot elastic limits of a UFG and coarse-grained alloys may be not considerable. The spall strength, the yield stress of UFG and NS alloys are depend not only on grains size, but a number of factors such as a distribution of grains sizes, a concentration and sizes of voids and cracks, a concentration and sizes of phase precipitation. Some titanium alloys with grain sizes from 300 to 500 nm have the quasi-static yield strength and the tensile strength twice higher than that of coarse grained counterparts. But the spall strength of the UFG titanium alloys is only 10 percents above than that of coarse grained alloys. At the same time it was found the spall strength of the bulk UFG aluminium and magnesium alloys with precipitation strengthening is essentially higher in comparison of coarse-grained counterparts. The considerable decreasing of the strain before failure of UFG alloys was predicted at high strain rates. The Hugoniot elastic limits of oxide nanoceramics depend not only on the porosity, but also on sizes and volume distribution of voids.

Structure and phase composition of ultrafine-grained TiNb alloy after high-temperature annealings

NASA Astrophysics Data System (ADS)

Eroshenko, Anna Yu.; Glukhov, Ivan A.; Mairambekova, Aikol; Tolmachev, Alexey I.; Sharkeev, Yurii P.

2017-12-01

The paper presents the experimental data observed in the microstructure and phase composition of ultrafine-grained Ti-40 mass % Nb (Ti40Nb) alloy after high-temperature annealings. The ultrafine-grained Ti40Nb alloy is produced by severe plastic deformation (SPD). This method includes multiple abc-pressing and multi-pass rolling followed by further pre-recrystallizing annealing which, in its turn, enhances the formation of ultrafine-grained structures with mean size of 0.28 µm involving stable β- and α-phase and metastable nanosized ω-phase in the alloy. It is shown that annealing at 500°C preserves the ultrafine-grained structure and phase composition. In cases of annealing at 800°C the ultrafine-grained state transforms into the coarse-grained state. The stable β-phase and the nanosized metastable ω-phase have been identified in the coarse-grained structure.

Influence of grain size distribution on the mechanical behavior of light alloys in wide range of strain rates

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir A.; Skripnyak, Natalia V.; Skripnyak, Evgeniya G.; Skripnyak, Vladimir V.

2017-01-01

Inelastic deformation and damage at the mesoscale level of ultrafine grained (UFG) light alloys with distribution of grain size were investigated in wide loading conditions by experimental and computer simulation methods. The computational multiscale models of representative volume element (RVE) with the unimodal and bimodal grain size distributions were developed using the data of structure researches aluminum and magnesium UFG alloys. The critical fracture stress of UFG alloys on mesoscale level depends on relative volumes of coarse grains. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in UFG partial volumes with bimodal grain size distribution. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of bimodal grain size distributions causes the increasing of UFG alloys ductility, but decreasing of the tensile strength.

Regularized Stokeslet representations for the flow around a human sperm

NASA Astrophysics Data System (ADS)

Ishimoto, Kenta; Gadelha, Hermes; Gaffney, Eamonn; Smith, David; Kirkman-Brown, Jackson

2017-11-01

The sperm flagellum does not simply push the sperm. We have established a new theoretical scheme for the dimensional reduction of swimming sperm dynamics, via high-frame-rate digital microscopy of a swimming human sperm cell. This has allowed the reconstruction of the flagellar waveform as a limit cycle in a phase space of PCA modes. With this waveform, boundary element numerical simulation has successfully captured fine-scale sperm swimming trajectories. Further analyses on the flow field around the cell has also demonstrated a pusher-type time-averaged flow, though the instantaneous flow field can temporarily vary in a more complicated manner - even pulling the sperm. Applying PCA to the flow field, we have further found that a small number of PCA modes explain the temporal patterns of the flow, whose core features are well approximated by a few regularized Stokeslets. Such representations provide a methodology for coarse-graining the time-dependent flow around a human sperm and other flagellar microorganisms for use in developing population level models that retain individual cell dynamics.

Coarse-grained molecular dynamics simulations for giant protein-DNA complexes

NASA Astrophysics Data System (ADS)

Takada, Shoji

Biomolecules are highly hierarchic and intrinsically flexible. Thus, computational modeling calls for multi-scale methodologies. We have been developing a coarse-grained biomolecular model where on-average 10-20 atoms are grouped into one coarse-grained (CG) particle. Interactions among CG particles are tuned based on atomistic interactions and the fluctuation matching algorithm. CG molecular dynamics methods enable us to simulate much longer time scale motions of much larger molecular systems than fully atomistic models. After broad sampling of structures with CG models, we can easily reconstruct atomistic models, from which one can continue conventional molecular dynamics simulations if desired. Here, we describe our CG modeling methodology for protein-DNA complexes, together with various biological applications, such as the DNA duplication initiation complex, model chromatins, and transcription factor dynamics on chromatin-like environment.

Recent Advances in Transferable Coarse-Grained Modeling of Proteins

PubMed Central

Kar, Parimal; Feig, Michael

2017-01-01

Computer simulations are indispensable tools for studying the structure and dynamics of biological macromolecules. Biochemical processes occur on different scales of length and time. Atomistic simulations cannot cover the relevant spatiotemporal scales at which the cellular processes occur. To address this challenge, coarse-grained (CG) modeling of the biological systems are employed. Over the last few years, many CG models for proteins continue to be developed. However, many of them are not transferable with respect to different systems and different environments. In this review, we discuss those CG protein models that are transferable and that retain chemical specificity. We restrict ourselves to CG models of soluble proteins only. We also briefly review recent progress made in the multi-scale hybrid all-atom/coarse-grained simulations of proteins. PMID:25443957

Stochastic thermodynamics of fluctuating density fields: Non-equilibrium free energy differences under coarse-graining

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

Leonard, T.; Lander, B.; Seifert, U.

2013-11-28

We discuss the stochastic thermodynamics of systems that are described by a time-dependent density field, for example, simple liquids and colloidal suspensions. For a time-dependent change of external parameters, we show that the Jarzynski relation connecting work with the change of free energy holds if the time evolution of the density follows the Kawasaki-Dean equation. Specifically, we study the work distributions for the compression and expansion of a two-dimensional colloidal model suspension implementing a practical coarse-graining scheme of the microscopic particle positions. We demonstrate that even if coarse-grained dynamics and density functional do not match, the fluctuation relations for themore » work still hold albeit for a different, apparent, change of free energy.« less

Intermittent particle distribution in synthetic free-surface turbulent flows.

PubMed

Ducasse, Lauris; Pumir, Alain

2008-06-01

Tracer particles on the surface of a turbulent flow have a very intermittent distribution. This preferential concentration effect is studied in a two-dimensional synthetic compressible flow, both in the inertial (self-similar) and in the dissipative (smooth) range of scales, as a function of the compressibility C . The second moment of the concentration coarse grained over a scale r , n_{r};{2} , behaves as a power law in both the inertial and the dissipative ranges of scale, with two different exponents. The shapes of the probability distribution functions of the coarse-grained density n_{r} vary as a function of scale r and of compressibility C through the combination C/r;{kappa} (kappa approximately 0.5) , corresponding to the compressibility, coarse grained over a domain of scale r , averaged over Lagrangian trajectories.

Wear-Resistant, Self-Lubricating Surfaces of Diamond Coatings

NASA Technical Reports Server (NTRS)

Miyoshi, Kazuhisa

1995-01-01

In humid air and dry nitrogen, as-deposited, fine-grain diamond films and polished, coarse-grain diamond films have low steady-state coefficients of friction (less than 0.1) and low wear rates (less than or equal to 10(exp -6) mm(exp 3)/N-m). In an ultrahigh vacuum (10(exp -7) Pa), however, they have high steady-state coefficients of friction (greater than 0.6) and high wear rates (greater than or equal to 10(exp -4) mm(exp 3)/N-m). Therefore, the use of as-deposited, fine-grain and polished, coarse-grain diamond films as wear-resistant, self-lubricating coatings must be limited to normal air or gaseous environments such as dry nitrogen. On the other hand, carbon-ion-implanted, fine-grain diamond films and nitrogen-ion-implanted, coarse-grain diamond films have low steady-state coefficients of friction (less than 0.1) and low wear rates (less than or equal to 10(exp -6) mm(exp 3)/N-m) in all three environments. These films can be effectively used as wear-resistant, self-lubricating coatings in an ultrahigh vacuum as well as in normal air and dry nitrogen.

Intelligent Fault Diagnosis of Rotary Machinery Based on Unsupervised Multiscale Representation Learning

NASA Astrophysics Data System (ADS)

Jiang, Guo-Qian; Xie, Ping; Wang, Xiao; Chen, Meng; He, Qun

2017-11-01

The performance of traditional vibration based fault diagnosis methods greatly depends on those handcrafted features extracted using signal processing algorithms, which require significant amounts of domain knowledge and human labor, and do not generalize well to new diagnosis domains. Recently, unsupervised representation learning provides an alternative promising solution to feature extraction in traditional fault diagnosis due to its superior learning ability from unlabeled data. Given that vibration signals usually contain multiple temporal structures, this paper proposes a multiscale representation learning (MSRL) framework to learn useful features directly from raw vibration signals, with the aim to capture rich and complementary fault pattern information at different scales. In our proposed approach, a coarse-grained procedure is first employed to obtain multiple scale signals from an original vibration signal. Then, sparse filtering, a newly developed unsupervised learning algorithm, is applied to automatically learn useful features from each scale signal, respectively, and then the learned features at each scale to be concatenated one by one to obtain multiscale representations. Finally, the multiscale representations are fed into a supervised classifier to achieve diagnosis results. Our proposed approach is evaluated using two different case studies: motor bearing and wind turbine gearbox fault diagnosis. Experimental results show that the proposed MSRL approach can take full advantages of the availability of unlabeled data to learn discriminative features and achieved better performance with higher accuracy and stability compared to the traditional approaches.

Study on the effect of temperature rise on grain refining during fabrication of nanocrystalline copper under explosive loading

NASA Astrophysics Data System (ADS)

Wang, Jinxiang; Yang, Rui; Jiang, Li; Wang, Xiaoxu; Zhou, Nan

2013-11-01

Nanocrystalline (NC) copper was fabricated by severe plastic deformation of coarse-grained copper at a high strain rate under explosive loading. The feasibility of grain refinement under different explosive loading and the influence of overall temperature rise on grain refinement under impact compression were studied in this paper. The calculation model for the macroscopic temperature rise was established according to the adiabatic shock compression theory. The calculation model for coarse-grained copper was established by the Voronoi method and the microscopic temperature rise resulted from severe plastic deformation of grains was calculated by ANSYS/ls-dyna finite element software. The results show that it is feasible to fabricate NC copper by explosively dynamic deformation of coarse-grained copper and the average grain size of the NC copper can be controlled between 200˜400 nm. The whole temperature rise would increase with the increasing explosive thickness. Ammonium nitrate fuel oil explosive was adopted and five different thicknesses of the explosive, which are 20 mm, 25 mm, 30 mm, 35 mm, 45 mm, respectively, with the same diameter using 20 mm to the fly plate were adopted. The maximum macro and micro temperature rise is up to 532.4 K, 143.4 K, respectively, which has no great effect on grain refinement due to the whole temperature rise that is lower than grain growth temperature according to the high pressure melting theory.

Systematic NMR Analysis of Stable Isotope Labeled Metabolite Mixtures in Plant and Animal Systems: Coarse Grained Views of Metabolic Pathways

PubMed Central

Chikayama, Eisuke; Suto, Michitaka; Nishihara, Takashi; Shinozaki, Kazuo; Hirayama, Takashi; Kikuchi, Jun

2008-01-01

Background Metabolic phenotyping has become an important ‘bird's-eye-view’ technology which can be applied to higher organisms, such as model plant and animal systems in the post-genomics and proteomics era. Although genotyping technology has expanded greatly over the past decade, metabolic phenotyping has languished due to the difficulty of ‘top-down’ chemical analyses. Here, we describe a systematic NMR methodology for stable isotope-labeling and analysis of metabolite mixtures in plant and animal systems. Methodology/Principal Findings The analysis method includes a stable isotope labeling technique for use in living organisms; a systematic method for simultaneously identifying a large number of metabolites by using a newly developed HSQC-based metabolite chemical shift database combined with heteronuclear multidimensional NMR spectroscopy; Principal Components Analysis; and a visualization method using a coarse-grained overview of the metabolic system. The database contains more than 1000 1H and 13C chemical shifts corresponding to 142 metabolites measured under identical physicochemical conditions. Using the stable isotope labeling technique in Arabidopsis T87 cultured cells and Bombyx mori, we systematically detected >450 HSQC peaks in each 13C-HSQC spectrum derived from model plant, Arabidopsis T87 cultured cells and the invertebrate animal model Bombyx mori. Furthermore, for the first time, efficient 13C labeling has allowed reliable signal assignment using analytical separation techniques such as 3D HCCH-COSY spectra in higher organism extracts. Conclusions/Significance Overall physiological changes could be detected and categorized in relation to a critical developmental phase change in B. mori by coarse-grained representations in which the organization of metabolic pathways related to a specific developmental phase was visualized on the basis of constituent changes of 56 identified metabolites. Based on the observed intensities of 13C atoms of given metabolites on development-dependent changes in the 56 identified 13C-HSQC signals, we have determined the changes in metabolic networks that are associated with energy and nitrogen metabolism. PMID:19030231

The relative influence of geographic location and reach-scale habitat on benthic invertebrate assemblages in six ecoregions

USGS Publications Warehouse

Munn, M.D.; Waite, I.R.; Larsen, D.P.; Herlihy, A.T.

2009-01-01

The objective of this study was to determine the relative influence of reach-specific habitat variables and geographic location on benthic invertebrate assemblages within six ecoregions across the Western USA. This study included 417 sites from six ecoregions. A total of 301 taxa were collected with the highest richness associated with ecoregions dominated by streams with coarse substrate (19-29 taxa per site). Lowest richness (seven to eight taxa per site) was associated with ecoregions dominated by fine-grain substrate. Principle component analysis (PCA) on reach-scale habitat separated the six ecoregions into those in high-gradient mountainous areas (Coast Range, Cascades, and Southern Rockies) and those in lower-gradient ecoregions (Central Great Plains and Central California Valley). Nonmetric multidimensional scaling (NMS) models performed best in ecoregions dominated by coarse-grain substrate and high taxa richness, along with coarse-grain substrates sites combined from multiple ecoregions regardless of location. In contrast, ecoregions or site combinations dominated by fine-grain substrate had poor model performance (high stress). Four NMS models showed that geographic location (i.e. latitude and longitude) was important for: (1) all ecoregions combined, (2) all sites dominated by coarse-grain sub strate combined, (3) Cascades Ecoregion, and (4) Columbia Ecoregion. Local factors (i.e. substrate or water temperature) seem to be overriding factors controlling invertebrate composition across the West, regardless of geographic location. ?? The Author(s) 2008.

Automated array assembly task development of low-cost polysilicon solar cells

NASA Technical Reports Server (NTRS)

Jones, G. T.

1980-01-01

Development of low cost, large area polysilicon solar cells was conducted in this program. Three types of polysilicon materialk were investigated. A theoretical and experimenal comparison between single crystal silicon and polysilicon solar cell efficiency was performed. Significant electrical performance differences were observed between types of wafer material, i.e. fine grain and coarse grain polysilicon and single crystal silicon. Efficiency degradation due to grain boundaries in fin grain and coarse grain polysilicon was shown to be small. It was demonstrated that 10 percent efficient polysilicon solar cells can be produced with spray on n+ dopants. This result fulfills an important goal of this project, which is the production of batch quantity of 10 percent efficient polysilicon solar cells.

Identifying grain-size dependent errors on global forest area estimates and carbon studies

Treesearch

Daolan Zheng; Linda S. Heath; Mark J. Ducey

2008-01-01

Satellite-derived coarse-resolution data are typically used for conducting global analyses. But the forest areas estimated from coarse-resolution maps (e.g., 1 km) inevitably differ from a corresponding fine-resolution map (such as a 30-m map) that would be closer to ground truth. A better understanding of changes in grain size on area estimation will improve our...

JPRS Report, Latin America.

DTIC Science & Technology

1987-07-21

to Democracy 10 Agreements Reached H $600 Million Foreign Exchange Loss From Coarse Grain Drop (Bruno Quintana; AMBITO FINANCIERO , 26 May 87...FROM COARSE GRAIN DROP Buenos Aires AMBITO FINANCIERO in Spanish 26 May 87 p 22 [Article by Bruno Quintana, director of the Studies Department of the... Estado ) President Carlos Bechelli said yesterday. In an interview with the specialized daily EL CRONISTA COMERCIAL, Bechelli said that gas

Measuring Crack Length in Coarse Grain Ceramics

NASA Technical Reports Server (NTRS)

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.

Software Testing and Verification in Climate Model Development

NASA Technical Reports Server (NTRS)

Clune, Thomas L.; Rood, RIchard B.

2011-01-01

Over the past 30 years most climate models have grown from relatively simple representations of a few atmospheric processes to a complex multi-disciplinary system. Computer infrastructure over that period has gone from punch card mainframes to modem parallel clusters. Model implementations have become complex, brittle, and increasingly difficult to extend and maintain. Existing verification processes for model implementations rely almost exclusively upon some combination of detailed analysis of output from full climate simulations and system-level regression tests. In additional to being quite costly in terms of developer time and computing resources, these testing methodologies are limited in terms of the types of defects that can be detected, isolated and diagnosed. Mitigating these weaknesses of coarse-grained testing with finer-grained "unit" tests has been perceived as cumbersome and counter-productive. In the commercial software sector, recent advances in tools and methodology have led to a renaissance for systematic fine-grained testing. We discuss the availability of analogous tools for scientific software and examine benefits that similar testing methodologies could bring to climate modeling software. We describe the unique challenges faced when testing complex numerical algorithms and suggest techniques to minimize and/or eliminate the difficulties.

Free energy calculation of permeant-membrane interactions using molecular dynamics simulations.

PubMed

Elvati, Paolo; Violi, Angela

2012-01-01

Nanotoxicology, the science concerned with the safe use of nanotechnology and nanostructure design for biological applications, is a field of research that has recently received great attention, as a result of the rapid growth in nanotechnology. Many nanostructures are of a scale and chemical composition similar to many biomolecular environments, and recent papers have reported evident toxicity of selected nanoparticles. Molecular simulations can help develop a mechanistic understanding of how structural properties affect bioactivity. In this chapter, we describe how to compute the free energy of interactions between cellular membranes and benzene, the main constituent of some toxic carbonaceous particles, with well-tempered metadynamics. This algorithm reconstructs the free energy surface and accelerates rare events in a coarse-grained representation of the system.

Phase-space analysis of the Schwinger effect in inhomogeneous electromagnetic fields

NASA Astrophysics Data System (ADS)

Kohlfürst, Christian

2018-05-01

Schwinger pair production in spatially and temporally inhomogeneous electric and magnetic fields is studied. The focus is on the particle phase-space distribution within a high-intensity few-cycle pulse. Accurate numerical solutions of a quantum kinetic theory (DHW formalism) are presented in momentum space and, with the aid of coarse-graining techniques, in a mixed spatial-momentum representation. Additionally, signatures of the carrier-envelope phase as well as spin-field interactions are discussed on the basis of a trajectory-based model taking into account instantaneous pair production and relativistic single-particle dynamics. Although our simple semi-classical single-particle model cannot describe every aspect of the particle production process (quantum interferences), essential features such as spin-field interactions are captured.

CABS-fold: Server for the de novo and consensus-based prediction of protein structure.

PubMed

Blaszczyk, Maciej; Jamroz, Michal; Kmiecik, Sebastian; Kolinski, Andrzej

2013-07-01

The CABS-fold web server provides tools for protein structure prediction from sequence only (de novo modeling) and also using alternative templates (consensus modeling). The web server is based on the CABS modeling procedures ranked in previous Critical Assessment of techniques for protein Structure Prediction competitions as one of the leading approaches for de novo and template-based modeling. Except for template data, fragmentary distance restraints can also be incorporated into the modeling process. The web server output is a coarse-grained trajectory of generated conformations, its Jmol representation and predicted models in all-atom resolution (together with accompanying analysis). CABS-fold can be freely accessed at http://biocomp.chem.uw.edu.pl/CABSfold.

CABS-fold: server for the de novo and consensus-based prediction of protein structure

PubMed Central

Blaszczyk, Maciej; Jamroz, Michal; Kmiecik, Sebastian; Kolinski, Andrzej

2013-01-01

The CABS-fold web server provides tools for protein structure prediction from sequence only (de novo modeling) and also using alternative templates (consensus modeling). The web server is based on the CABS modeling procedures ranked in previous Critical Assessment of techniques for protein Structure Prediction competitions as one of the leading approaches for de novo and template-based modeling. Except for template data, fragmentary distance restraints can also be incorporated into the modeling process. The web server output is a coarse-grained trajectory of generated conformations, its Jmol representation and predicted models in all-atom resolution (together with accompanying analysis). CABS-fold can be freely accessed at http://biocomp.chem.uw.edu.pl/CABSfold. PMID:23748950

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

NASA Astrophysics Data System (ADS)

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.

Coarse-Grain Molecular Dynamics Simulations To Investigate the Bulk Viscosity and Critical Micelle Concentration of the Ionic Surfactant Sodium Dodecyl Sulfate (SDS) in Aqueous Solution.

PubMed

Ruiz-Morales, Yosadara; Romero-Martínez, Ascención

2018-04-12

The first critical micelle concentration (CMC) of the ionic surfactant sodium dodecyl sulfate (SDS) in diluted aqueous solution has been determined at room temperature from the investigation of the bulk viscosity, at several concentrations of SDS, by means of coarse-grain molecular dynamics simulations. The coarse-grained model molecules at the mesoscale level are adopted. The bulk viscosity of SDS was calculated at several millimolar concentrations of SDS in water using the MARTINI force field by means of NVT shear Mesocite molecular dynamics. The definition of each bead in the MARTINI force field is established, as well as their radius, volume, and mass. The effect of the size of the simulation box on the obtained CMC has been investigated, as well as the effect of the number of SDS molecules, in the simulations, on the formation of aggregates. The CMC, which was obtained from a graph of the calculated viscosities versus concentration, is in good agreement with the reported experimental data and does not depend on the size of the box used in the simulation. The formation of a spherical micelle-like aggregate is observed, where the dodecyl sulfate tails point inward and the heads point outward the aggregation micelle, in accordance with experimental observations. The advantage of using coarse-grain molecular dynamics is the possibility of treating explicitly charged beads, applying a shear flow for viscosity calculation, and processing much larger spatial and temporal scales than atomistic molecular dynamics can. Furthermore, the CMC of SDS obtained with the coarse-grained model is in much better agreement with the experimental value than the value obtained with atomistic simulations.

A general method for the derivation of the functional forms of the effective energy terms in coarse-grained energy functions of polymers. I. Backbone potentials of coarse-grained polypeptide chains

NASA Astrophysics Data System (ADS)

Sieradzan, Adam K.; Makowski, Mariusz; Augustynowicz, Antoni; Liwo, Adam

2017-03-01

A general and systematic method for the derivation of the functional expressions for the effective energy terms in coarse-grained force fields of polymer chains is proposed. The method is based on the expansion of the potential of mean force of the system studied in the cluster-cumulant series and expanding the all-atom energy in the Taylor series in the squares of interatomic distances about the squares of the distances between coarse-grained centers, to obtain approximate analytical expressions for the cluster cumulants. The primary degrees of freedom to average about are the angles for collective rotation of the atoms contained in the coarse-grained interaction sites about the respective virtual-bond axes. The approach has been applied to the revision of the virtual-bond-angle, virtual-bond-torsional, and backbone-local-and-electrostatic correlation potentials for the UNited RESidue (UNRES) model of polypeptide chains, demonstrating the strong dependence of the torsional and correlation potentials on virtual-bond angles, not considered in the current UNRES. The theoretical considerations are illustrated with the potentials calculated from the ab initio potential-energy surface of terminally blocked alanine by numerical integration and with the statistical potentials derived from known protein structures. The revised torsional potentials correctly indicate that virtual-bond angles close to 90° result in the preference for the turn and helical structures, while large virtual-bond angles result in the preference for polyproline II and extended backbone geometry. The revised correlation potentials correctly reproduce the preference for the formation of β-sheet structures for large values of virtual-bond angles and for the formation of α-helical structures for virtual-bond angles close to 90°.

Spontaneous adsorption of coiled-coil model peptides K and E to a mixed lipid bilayer.

PubMed

Pluhackova, Kristyna; Wassenaar, Tsjerk A; Kirsch, Sonja; Böckmann, Rainer A

2015-03-26

A molecular description of the lipid-protein interactions underlying the adsorption of proteins to membranes is crucial for understanding, for example, the specificity of adsorption or the binding strength of a protein to a bilayer, or for characterizing protein-induced changes of membrane properties. In this paper, we extend an automated in silico assay (DAFT) for binding studies and apply it to characterize the adsorption of the model fusion peptides E and K to a mixed phospholipid/cholesterol membrane using coarse-grained molecular dynamics simulations. In addition, we couple the coarse-grained protocol to reverse transformation to atomistic resolution, thereby allowing to study molecular interactions with high detail. The experimentally observed differential binding of the peptides E and K to membranes, as well as the increased binding affinity of helical over unstructered peptides, could be well reproduced using the polarizable Martini coarse-grained (CG) force field. Binding to neutral membranes is shown to be dominated by initial binding of the positively charged N-terminus to the phospholipid headgroup region, followed by membrane surface-aligned insertion of the peptide at the interface between the hydrophobic core of the membrane and its polar headgroup region. Both coarse-grained and atomistic simulations confirm a before hypothesized snorkeling of lysine side chains for the membrane-bound state of the peptide K. Cholesterol was found to be enriched in peptide vicinity, which is probably of importance for the mechanism of membrane fusion. The applied sequential multiscale method, using coarse-grained simulations for the slow adsorption process of peptides to membranes followed by backward transformation to atomistic detail and subsequent atomistic simulations of the preformed peptide-lipid complexes, is shown to be a versatile approach to study the interactions of peptides or proteins with biomembranes.

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

NASA Astrophysics Data System (ADS)

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.

Coarse-grained incompressible magnetohydrodynamics: Analyzing the turbulent cascades

DOE PAGES

Aluie, Hussein

2017-02-21

Here, we formulate a coarse-graining approach to the dynamics of magnetohydrodynamic (MHD) fluids at a continuum of length-scales. In this methodology, effective equations are derived for the observable velocity and magnetic fields spatially-averaged at an arbitrary scale of resolution. The microscopic equations for the bare velocity and magnetic fields are renormalized by coarse-graining to yield macroscopic effective equations that contain both a subscale stress and a subscale electromotive force (EMF) generated by nonlinear interaction of eliminated fields and plasma motions. At large coarse-graining length-scales, the direct dissipation of invariants by microscopic mechanisms (such as molecular viscosity and Spitzer resistivity) ismore » shown to be negligible. The balance at large scales is dominated instead by the subscale nonlinear terms, which can transfer invariants across scales, and are interpreted in terms of work concepts for energy and in terms of topological flux-linkage for the two helicities. An important application of this approach is to MHD turbulence, where the coarse-graining length ℓ lies in the inertial cascade range. We show that in the case of sufficiently rough velocity and/or magnetic fields, the nonlinear inter-scale transfer need not vanish and can persist to arbitrarily small scales. Although closed expressions are not available for subscale stress and subscale EMF, we derive rigorous upper bounds on the effective dissipation they produce in terms of scaling exponents of the velocity and magnetic fields. These bounds provide exact constraints on phenomenological theories of MHD turbulence in order to allow the nonlinear cascade of energy and cross-helicity. On the other hand, we show that the forward cascade of magnetic helicity to asymptotically small scales is impossible unless 3rd-order moments of either velocity or magnetic field become infinite.« less

Role of Grain Boundaries under Long-Time Radiation

NASA Astrophysics Data System (ADS)

Zhu, Yichao; Luo, Jing; Guo, Xu; Xiang, Yang; Chapman, Stephen Jonathan

2018-06-01

Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistant structural materials. However, a proper understanding of the connection between the radiation-induced microstructural behavior of a grain boundary and its impact at long natural time scales is still missing. In this Letter, point defect absorption at interfaces is summarized by a jump Robin-type condition at a coarse-grained level, wherein the role of interface microstructure is effectively taken into account. Then a concise formula linking the sink strength of a polycrystalline aggregate with its grain size is introduced and is well compared with experimental observation. Based on the derived model, a coarse-grained formulation incorporating the coupled evolution of grain boundaries and point defects is proposed, so as to underpin the study of long-time morphological evolution of grains induced by irradiation. Our simulation results suggest that the presence of point defect sources within a grain further accelerates its shrinking process, and radiation tends to trigger the extension of twin boundary sections.

A constraint-logic based implementation of the coarse-grained approach to data acquisition scheduling of the International Ultraviolet Explorer orbiting observatory

NASA Technical Reports Server (NTRS)

Mccollum, Bruce; Graves, Mark

1994-01-01

The International Ultraviolet Explorer (IUE) satellite observatory has been in operation continuously since 1978. It typically carries out several thousand observations per year for over a hundred different science projects. These observations, which can occur in one of four different data-taking modes, fall under several satellite-related constraints and many other constraints which derive from the science goals of the projects being undertaken. One strategy which has made the scheduling problem tractable has been that of 'coarse-graining' the time into discrete blocks of equal size (8 hours), each of which is devoted to a single science program, and each of which is sufficiently long for several observations to be carried out. We call it 'coarse-graining' because the schedule is done at a 'coarse' level which ignores fine structure; i.e., no attempt is made to plan the sequence of observations occurring within each time block. We have incorporated the IUE's coarse-grained approach in new software which examines the science needs of the observations and produces a limited set of alternative schedules which meet all of the instrument and science-related constraints. With this algorithm, the IUE can still be scheduled by a single person using a standard workstation, as it has been. We believe that this software could could be adapted to a more complex mission while retaining the IUE's high flexibility and efficiency and scientific return of future satellite missions.

A transferable coarse-grained model for diphenylalanine: How to represent an environment driven conformational transition

NASA Astrophysics Data System (ADS)

Dalgicdir, Cahit; Sensoy, Ozge; Peter, Christine; Sayar, Mehmet

2013-12-01

One of the major challenges in the development of coarse grained (CG) simulation models that aim at biomolecular structure formation processes is the correct representation of an environment-driven conformational change, for example, a folding/unfolding event upon interaction with an interface or upon aggregation. In the present study, we investigate this transferability challenge for a CG model using the example of diphenylalanine. This dipeptide displays a transition from a trans-like to a cis-like conformation upon aggregation as well as upon transfer from bulk water to the cyclohexane/water interface. Here, we show that one can construct a single CG model that can reproduce both the bulk and interface conformational behavior and the segregation between hydrophobic/hydrophilic medium. While the general strategy to obtain nonbonded interactions in the present CG model is to reproduce solvation free energies of small molecules representing the CG beads in the respective solvents, the success of the model strongly depends on nontrivial decisions one has to make to capture the delicate balance between the bonded and nonbonded interactions. In particular, we found that the peptide's conformational behavior is qualitatively affected by the cyclohexane/water interaction potential, an interaction that does not directly involve the peptide at all but merely influences the properties of the hydrophobic/hydrophilic interface. Furthermore, we show that a small modification to improve the structural/conformational properties of the CG model could dramatically alter the thermodynamic properties.

Investigation of nanoparticle transport inside coarse-grained geological media using magnetic resonance imaging.

PubMed

Ramanan, B; Holmes, W M; Sloan, W T; Phoenix, V R

2012-01-03

Quantifying nanoparticle (NP) transport inside saturated porous geological media is imperative for understanding their fate in a range of natural and engineered water systems. While most studies focus upon finer grained systems representative of soils and aquifers, very few examine coarse-grained systems representative of riverbeds and gravel based sustainable urban drainage systems. In this study, we investigated the potential of magnetic resonance imaging (MRI) to image transport behaviors of nanoparticles (NPs) through a saturated coarse-grained system. MRI successfully imaged the transport of superparamagnetic NPs, inside a porous column composed of quartz gravel using T(2)-weighted images. A calibration protocol was then used to convert T(2)-weighted images into spatially resolved quantitative concentration maps of NPs at different time intervals. Averaged concentration profiles of NPs clearly illustrates that transport of a positively charged amine-functionalized NP within the column was slower compared to that of a negatively charged carboxyl-functionalized NP, due to electrostatic attraction between positively charged NP and negatively charged quartz grains. Concentration profiles of NPs were then compared with those of a convection-dispersion model to estimate coefficients of dispersivity and retardation. For the amine functionalized NPs (which exhibited inhibited transport), a better model fit was obtained when permanent attachment (deposition) was incorporated into the model as opposed to nonpermanent attachment (retardation). This technology can be used to further explore transport processes of NPs inside coarse-grained porous media, either by using the wide range of commercially available (super)paramagnetically tagged NPs or by using custom-made tagged NPs.

Major, trace and REE geochemistry of recent sediments from lower Catumbela River (Angola)

NASA Astrophysics Data System (ADS)

Vinha, Manuela; Silva, M. G.; Cabral Pinto, Marina M. S.; Carvalho, Paula Cristina S.

2016-03-01

The mineralogy, texture, major, trace and rare earth elements, from recent sediment samples collected in the lower Catumbela River, were analysed in this study to characterize and discuss the factors controlling its geochemistry and provide data that can be used as tracers of Catumbela River inputs to the Angolan continental shelf. The sediments are mainly sands and silty-sands, but sandy-silt also occurs and the mineralogy is composed of quartz, feldspar, phyllosilicates, magnetite, ilmenite and also carbonates when the river crosses limestones and marls in the downstream sector. The hydraulic sorting originates magnetite-ilmenite and REE-enriched minerals placers. The mineralogy of the sediments is controlled by the source rocks and the degree of chemical weathering is lower than erosion. The texture is mainly controlled by location. There is enrichment in all the analysed trace elements in the fine grained, clay minerals and Fe-oxy-hydroxides rich sediments, compared to the coarse grained and quartz plus feldspar rich ones. The coarse grained sediments (without the placers) are impoverished in ΣREE when compared with UCC and NASC compositions, while the fine grained sediments have ΣREE contents similar to UCC and NASC. The placers have ΣREE contents up to 959.59 mg/kg. The source composition is the dominant factor controlling the REE geochemistry of the analysed sediments as there is no difference in the (La/Yb)N, (La/Sm)N and (Gd/Yb)N ratios in coarse and fine grained sediments. The sorting of magnetite, ilmenite, zircon, throrite, thorianite, rutile and titanite explain the HREE/LREE enriched patterns of the coarse grained sediments.

Learning To Fold Proteins Using Energy Landscape Theory

PubMed Central

Schafer, N.P.; Kim, B.L.; Zheng, W.; Wolynes, P.G.

2014-01-01

This review is a tutorial for scientists interested in the problem of protein structure prediction, particularly those interested in using coarse-grained molecular dynamics models that are optimized using lessons learned from the energy landscape theory of protein folding. We also present a review of the results of the AMH/AMC/AMW/AWSEM family of coarse-grained molecular dynamics protein folding models to illustrate the points covered in the first part of the article. Accurate coarse-grained structure prediction models can be used to investigate a wide range of conceptual and mechanistic issues outside of protein structure prediction; specifically, the paper concludes by reviewing how AWSEM has in recent years been able to elucidate questions related to the unusual kinetic behavior of artificially designed proteins, multidomain protein misfolding, and the initial stages of protein aggregation. PMID:25308991

Short-range, overpressure-driven methane migration in coarse-grained gas hydrate reservoirs

DOE PAGES

Nole, Michael; Daigle, Hugh; Cook, Ann E.; ...

2016-08-31

Two methane migration mechanisms have been proposed for coarse-grained gas hydrate reservoirs: short-range diffusive gas migration and long-range advective fluid transport from depth. Herein we demonstrate that short-range fluid flow due to overpressure in marine sediments is a significant additional methane transport mechanism that allows hydrate to precipitate in large quantities in thick, coarse-grained hydrate reservoirs. Two-dimensional simulations demonstrate that this migration mechanism, short-range advective transport, can supply significant amounts of dissolved gas and is unencumbered by limitations of the other two end-member mechanisms. Here, short-range advective migration can increase the amount of methane delivered to sands as compared tomore » the slow process of diffusion, yet it is not necessarily limited by effective porosity reduction as is typical of updip advection from a deep source.« less

Short-range, overpressure-driven methane migration in coarse-grained gas hydrate reservoirs

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

Nole, Michael; Daigle, Hugh; Cook, Ann E.

Two methane migration mechanisms have been proposed for coarse-grained gas hydrate reservoirs: short-range diffusive gas migration and long-range advective fluid transport from depth. Herein we demonstrate that short-range fluid flow due to overpressure in marine sediments is a significant additional methane transport mechanism that allows hydrate to precipitate in large quantities in thick, coarse-grained hydrate reservoirs. Two-dimensional simulations demonstrate that this migration mechanism, short-range advective transport, can supply significant amounts of dissolved gas and is unencumbered by limitations of the other two end-member mechanisms. Here, short-range advective migration can increase the amount of methane delivered to sands as compared tomore » the slow process of diffusion, yet it is not necessarily limited by effective porosity reduction as is typical of updip advection from a deep source.« less

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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 height H0 = 3.86 cm or 7.75 cm and wave period T = 1.0 s. The illumination source of the PIV system is a dual-head frequency-doubled Nd:YAG laser, which has a maximum energy output of 120 mJ per pulse at two wavelengths of 523nm and 266nm. A synchronizer controls the emission time of a pulse laser beam as well as the camera exposure and shutter time. Linear wave theory (LWT) of wave propagation over a constant water depth was tested to validate the DIP/PIV algorithm. The comparison of velocity profiles in X and Z directions are in good agreement with those of LWT. Waves propagating over a coarse-grained sloping beach were investigated using PIV/DIP techniques. Detailed analysis of experimental results show that the flow field, turbulent intensity and vorticity are primarily located above the wave trough. A detailed description is provided in terms of free surface, velocity field, and turbulent energy transport. References 1. Abdel-Aziz, Karara.1971, Direct linear transformation into object space coordinates in closerange photogrametry. In Proc. Symp. Close-Range Photogrametry, 1-18. 2. Flow-3D (2008) user manual, version 9.3. 3. Otsu N. 1978. A threshold selection method from gray level histogram, IEEE Trans. on System, Man, and Cybernetics, 8, 62-66.

Scalable parallel communications

NASA Technical Reports Server (NTRS)

Maly, K.; Khanna, S.; Overstreet, C. M.; Mukkamala, R.; Zubair, M.; Sekhar, Y. S.; Foudriat, E. C.

1992-01-01

Coarse-grain parallelism in networking (that is, the use of multiple protocol processors running replicated software sending over several physical channels) can be used to provide gigabit communications for a single application. Since parallel network performance is highly dependent on real issues such as hardware properties (e.g., memory speeds and cache hit rates), operating system overhead (e.g., interrupt handling), and protocol performance (e.g., effect of timeouts), we have performed detailed simulations studies of both a bus-based multiprocessor workstation node (based on the Sun Galaxy MP multiprocessor) and a distributed-memory parallel computer node (based on the Touchstone DELTA) to evaluate the behavior of coarse-grain parallelism. Our results indicate: (1) coarse-grain parallelism can deliver multiple 100 Mbps with currently available hardware platforms and existing networking protocols (such as Transmission Control Protocol/Internet Protocol (TCP/IP) and parallel Fiber Distributed Data Interface (FDDI) rings); (2) scale-up is near linear in n, the number of protocol processors, and channels (for small n and up to a few hundred Mbps); and (3) since these results are based on existing hardware without specialized devices (except perhaps for some simple modifications of the FDDI boards), this is a low cost solution to providing multiple 100 Mbps on current machines. In addition, from both the performance analysis and the properties of these architectures, we conclude: (1) multiple processors providing identical services and the use of space division multiplexing for the physical channels can provide better reliability than monolithic approaches (it also provides graceful degradation and low-cost load balancing); (2) coarse-grain parallelism supports running several transport protocols in parallel to provide different types of service (for example, one TCP handles small messages for many users, other TCP's running in parallel provide high bandwidth service to a single application); and (3) coarse grain parallelism will be able to incorporate many future improvements from related work (e.g., reduced data movement, fast TCP, fine-grain parallelism) also with near linear speed-ups.

A matter of scale: apparent niche differentiation of diploid and tetraploid plants may depend on extent and grain of analysis.

PubMed

Kirchheimer, Bernhard; Schinkel, Christoph C F; Dellinger, Agnes S; Klatt, Simone; Moser, Dietmar; Winkler, Manuela; Lenoir, Jonathan; Caccianiga, Marco; Guisan, Antoine; Nieto-Lugilde, Diego; Svenning, Jens-Christian; Thuiller, Wilfried; Vittoz, Pascal; Willner, Wolfgang; Zimmermann, Niklaus E; Hörandl, Elvira; Dullinger, Stefan

2016-03-22

Emerging polyploids may depend on environmental niche shifts for successful establishment. Using the alpine plant Ranunculus kuepferi as a model system, we explore the niche shift hypothesis at different spatial resolutions and in contrasting parts of the species range. European Alps. We sampled 12 individuals from each of 102 populations of R. kuepferi across the Alps, determined their ploidy levels, derived coarse-grain (100 × 100 m) environmental descriptors for all sampling sites by downscaling WorldClim maps, and calculated fine-scale environmental descriptors (2 × 2 m) from indicator values of the vegetation accompanying the sampled individuals. Both coarse and fine-scale variables were further computed for 8239 vegetation plots from across the Alps. Subsequently, we compared niche optima and breadths of diploid and tetraploid cytotypes by combining principal components analysis and kernel smoothing procedures. Comparisons were done separately for coarse and fine-grain data sets and for sympatric, allopatric and the total set of populations. All comparisons indicate that the niches of the two cytotypes differ in optima and/or breadths, but results vary in important details. The whole-range analysis suggests differentiation along the temperature gradient to be most important. However, sympatric comparisons indicate that this climatic shift was not a direct response to competition with diploid ancestors. Moreover, fine-grained analyses demonstrate niche contraction of tetraploids, especially in the sympatric range, that goes undetected with coarse-grained data. Although the niche optima of the two cytotypes differ, separation along ecological gradients was probably less decisive for polyploid establishment than a shift towards facultative apomixis, a particularly effective strategy to avoid minority cytotype exclusion. In addition, our results suggest that coarse-grained analyses overestimate niche breadths of widely distributed taxa. Niche comparison analyses should hence be conducted at environmental data resolutions appropriate for the organism and question under study.

Measurement of Heavy Ion Irradiation Induced In-Plane Strain in Patterned Face-Centered-Cubic Metal Films: An in Situ Study

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

Yu, K. Y.; Chen, Y.; Li, J.

Nanocrystalline Ag, Cu, and Ni thin films and their coarse grained counterparts are patterned in this paper using focused ion beam and then irradiated by Kr ions within an electron microscope at room temperature. Irradiation induced in-plane strain of the films is measured by tracking the location of nanosized holes. The magnitude of the strain in all specimens is linearly dose-dependent and the strain rates of nanocrystalline metals are significantly greater as compared to that of the coarse grained metals. Finally, real-time microscopic observation suggests that substantial grain boundary migration and grain rotation are responsible for the significant in-plane strain.

Measurement of Heavy Ion Irradiation Induced In-Plane Strain in Patterned Face-Centered-Cubic Metal Films: An in Situ Study

DOE PAGES

Yu, K. Y.; Chen, Y.; Li, J.; ...

2016-11-28

Nanocrystalline Ag, Cu, and Ni thin films and their coarse grained counterparts are patterned in this paper using focused ion beam and then irradiated by Kr ions within an electron microscope at room temperature. Irradiation induced in-plane strain of the films is measured by tracking the location of nanosized holes. The magnitude of the strain in all specimens is linearly dose-dependent and the strain rates of nanocrystalline metals are significantly greater as compared to that of the coarse grained metals. Finally, real-time microscopic observation suggests that substantial grain boundary migration and grain rotation are responsible for the significant in-plane strain.

Structure and Relaxation in Solutions of Monoclonal Antibodies.

PubMed

Wang, Gang; Varga, Zsigmond; Hofmann, Jennifer; Zarraga, Isidro E; Swan, James W

2018-03-22

Reversible self-association of therapeutic antibodies is a key factor in high protein solution viscosities. In the present work, a coarse-grained computational model accounting for electrostatic, dispersion, and long-ranged hydrodynamic interactions of two model monoclonal antibodies is applied to understand the nature of self-association, predicting the solution microstructure and resulting transport properties of the solution. For the proteins investigated, the structure factor across a range of solution conditions shows quantitative agreement with neutron-scattering experiments. We observe a homogeneous, dynamical association of the antibodies with no evidence of phase separation. Calculations of self-diffusivity and viscosity from coarse-grained dynamic simulations show the appropriate trends with concentration but, respectively, over- and under-predict the experimentally measured values. By adding constraints to the self-associated clusters that rigidify them under flow, prediction of the transport properties is significantly improved with respect to experimental measurements. We hypothesize that these rigidity constraints are associated with missing degrees of freedom in the coarse-grained model resulting from patchy and heterogeneous interactions among coarse-grained domains. These results demonstrate how structural anisotropy and anisotropy of interactions generated by features at the 2-5 nm length scale in antibodies are sufficient to recover the dynamics and rheological properties of these important macromolecular solutions.

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

PubMed

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.

Theoretical study on interaction of cytochrome f and plastocyanin complex by a simple coarse-grained model with molecular crowding effect

NASA Astrophysics Data System (ADS)

Nakagawa, Satoshi; Kurniawan, Isman; Kodama, Koichi; Arwansyah, Muhammad Saleh; Kawaguchi, Kazutomo; Nagao, Hidemi

2018-03-01

We present a simple coarse-grained model with the molecular crowding effect in solvent to investigate the structure and dynamics of protein complexes including association and/or dissociation processes and investigate some physical properties such as the structure and the reaction rate from the viewpoint of the hydrophobic intermolecular interactions of protein complex. In the present coarse-grained model, a function depending upon the density of hydrophobic amino acid residues in a binding area of the complex is introduced, and the function involves the molecular crowding effect for the intermolecular interactions of hydrophobic amino acid residues between proteins. We propose a hydrophobic intermolecular potential energy between proteins by using the density-dependent function. The present coarse-grained model is applied to the complex of cytochrome f and plastocyanin by using the Langevin dynamics simulation to investigate some physical properties such as the complex structure, the electron transfer reaction rate constant from plastocyanin to cytochrome f and so on. We find that for proceeding the electron transfer reaction, the distance between metals in their active sites is necessary within about 18 Å. We discuss some typical complex structures formed in the present simulation in relation to the molecular crowding effect on hydrophobic interactions.

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

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

Sanyal, Tanmoy; Shell, M. Scott, E-mail: shell@engineering.ucsb.edu

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 atmore » 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.« less

A Generic Force Field for Protein Coarse-Grained Molecular Dynamics Simulation

PubMed Central

Gu, Junfeng; Bai, Fang; Li, Honglin; Wang, Xicheng

2012-01-01

Coarse-grained (CG) force fields have become promising tools for studies of protein behavior, but the balance of speed and accuracy is still a challenge in the research of protein coarse graining methodology. In this work, 20 CG beads have been designed based on the structures of amino acid residues, with which an amino acid can be represented by one or two beads, and a CG solvent model with five water molecules was adopted to ensure the consistence with the protein CG beads. The internal interactions in protein were classified according to the types of the interacting CG beads, and adequate potential functions were chosen and systematically parameterized to fit the energy distributions. The proposed CG force field has been tested on eight proteins, and each protein was simulated for 1000 ns. Even without any extra structure knowledge of the simulated proteins, the Cα root mean square deviations (RMSDs) with respect to their experimental structures are close to those of relatively short time all atom molecular dynamics simulations. However, our coarse grained force field will require further refinement to improve agreement with and persistence of native-like structures. In addition, the root mean square fluctuations (RMSFs) relative to the average structures derived from the simulations show that the conformational fluctuations of the proteins can be sampled. PMID:23203075

Orthographic and phonological contributions to reading development: tracking developmental trajectories using masked priming.

PubMed

Ziegler, Johannes C; Bertrand, Daisy; Lété, Bernard; Grainger, Jonathan

2014-04-01

The present study used a variant of masked priming to track the development of 2 marker effects of orthographic and phonological processing from Grade 1 through Grade 5 in a cross-sectional study. Pseudohomophone (PsH) priming served as a marker for phonological processing, whereas transposed-letter (TL) priming was a marker for coarse-grained orthographic processing. The results revealed a clear developmental picture. First, the PsH priming effect was significant and remained stable across development, suggesting that phonology not only plays an important role in early reading development but continues to exert a robust influence throughout reading development. This finding challenges the view that more advanced readers should rely less on phonological information than younger readers. Second, the TL priming effect increased monotonically with grade level and reading age, which suggests greater reliance on coarse-grained orthographic coding as children become better readers. Thus, TL priming effects seem to be a good marker effect for children's ability to use coarse-grained orthographic coding to speed up direct lexical access in alphabetic languages. The results were predicted by the dual-route model of orthographic processing, which suggests that direct orthographic access is achieved through coarse-grained orthographic coding that tolerates some degree of flexibility in letter order. PsycINFO Database Record (c) 2014 APA, all rights reserved.

Shock Simulations of Single-Site Coarse-Grain RDX using the Dissipative Particle Dynamics Method with Reactivity

NASA Astrophysics Data System (ADS)

Sellers, Michael; Lisal, Martin; Schweigert, Igor; Larentzos, James; Brennan, John

2015-06-01

In discrete particle simulations, when an atomistic model is coarse-grained, a trade-off is made: a boost in computational speed for a reduction in accuracy. Dissipative Particle Dynamics (DPD) methods help to recover accuracy in viscous and thermal properties, while giving back a small amount of computational speed. One of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. Today, pairing the current evolution of DPD-RX with a coarse-grained potential and its chemical decomposition reactions allows for the simulation of the shock behavior of energetic materials at a timescale faster than an atomistic counterpart. In 2007, Maillet et al. introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We have recently extended the DPD-RX method and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its tranition to hot product gases within DPD-RX will be presented. Additionally, examples of the effect of microstructure on shock behavior will be shown. Approved for public release. Distribution is unlimited.

Structure-based coarse-graining for inhomogeneous liquid polymer systems.

PubMed

Fukuda, Motoo; Zhang, Hedong; Ishiguro, Takahiro; Fukuzawa, Kenji; Itoh, Shintaro

2013-08-07

The iterative Boltzmann inversion (IBI) method is used to derive interaction potentials for coarse-grained (CG) systems by matching structural properties of a reference atomistic system. However, because it depends on such thermodynamic conditions as density and pressure of the reference system, the derived CG nonbonded potential is probably not applicable to inhomogeneous systems containing different density regimes. In this paper, we propose a structure-based coarse-graining scheme to devise CG nonbonded potentials that are applicable to different density bulk systems and inhomogeneous systems with interfaces. Similar to the IBI, the radial distribution function (RDF) of a reference atomistic bulk system is used for iteratively refining the CG nonbonded potential. In contrast to the IBI, however, our scheme employs an appropriately estimated initial guess and a small amount of refinement to suppress transfer of the many-body interaction effects included in the reference RDF into the CG nonbonded potential. To demonstrate the application of our approach to inhomogeneous systems, we perform coarse-graining for a liquid perfluoropolyether (PFPE) film coated on a carbon surface. The constructed CG PFPE model favorably reproduces structural and density distribution functions, not only for bulk systems, but also at the liquid-vacuum and liquid-solid interfaces, demonstrating that our CG scheme offers an easy and practical way to accurately determine nonbonded potentials for inhomogeneous systems.

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

NASA Astrophysics Data System (ADS)

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.

Impact of the nanostructuration on the corrosion resistance and hardness of irradiated 316 austenitic stainless steels

NASA Astrophysics Data System (ADS)

Hug, E.; Prasath Babu, R.; Monnet, I.; Etienne, A.; Moisy, F.; Pralong, V.; Enikeev, N.; Abramova, M.; Sauvage, X.; Radiguet, B.

2017-01-01

The influence of grain size and irradiation defects on the mechanical behavior and the corrosion resistance of a 316 stainless steel have been investigated. Nanostructured samples were obtained by severe plastic deformation using high pressure torsion. Both coarse grain and nanostructured samples were irradiated with 10 MeV 56Fe5+ ions. Microstructures were characterized using transmission electron microscopy and atom probe tomography. Surface mechanical properties were evaluated thanks to hardness measurements and the corrosion resistance was studied in chloride environment. Nanostructuration by high pressure torsion followed by annealing leads to enrichment in chromium at grain boundaries. However, irradiation of nanostructured samples implies a chromium depletion of the same order than depicted in coarse grain specimens but without metallurgical damage like segregated dislocation loops or clusters. Potentiodynamic polarization tests highlight a definitive deterioration of the corrosion resistance of coarse grain steel with irradiation. Downsizing the grain to a few hundred of nanometers enhances the corrosion resistance of irradiated samples, despite the fact that the hardness of nanocrystalline austenitic steel is only weakly affected by irradiation. These new experimental results are discussed in the basis of couplings between mechanical and electrical properties of the passivated layer thanks to impedance spectroscopy measurements, hardness properties of the surfaces and local microstructure evolutions.

Study on the Toughness of X100 Pipeline Steel Heat Affected Zone

NASA Astrophysics Data System (ADS)

Li, Xueda; Shang, Chengjia; Ma, Xiaoping; Subramanian, S. V.

Microstructure-property correlation of heat affected zone (HAZ) in X100 longitudinal submerged arc welding (LSAW) real weld joint was studied in this paper. Coarse grained (CG) HAZ and intercritically reheated coarse grained (ICCG) HAZ were characterized by optical microscope (OM), electron backscattered diffraction (EBSD). The microstructure of CGHAZ is mostly composed of granular bainite with low density of high angle boundaries (HAB). Prior austenite grain size is 80μm. In ICCGHAZ, coarse prior austenite grains were decorated by coarse necklacing martensite-austenite (M-A) constituents. Different layers were observed within M-A constituent, which may be martensite and austenite layers. Charpy absorbed energy of two different HAZ regions (ICCGHAZ containing and non-containing regions) was recorded using instrumental Charpy impact test machine. The results showed that the existence of ICCGHAZ resulted in the sharp drop of Charpy absorbed energy from 180J to 50J, while the existence of only CGHAZ could still lead to good toughness. The fracture surface was 60% brittle in the absence of ICCGHAZ, and 100% brittle in the presence of ICCGHAZ in the impact tested samples. The underlying reason is the microstructure of ICCGHAZ consisted of granular bainite and upper bainite with necklace-type M-A constituent along the grain boundaries. Cleavage fracture initiated from M-A constituent, either through cracking of M-A or debonding from the matrix, was observed at the fracture surface of ICCGHAZ. The presence of necklace type M-A constituent in ICCGHAZ notably increases the susceptibility of cleavage microcrack nucleation. Furthermore, the study of secondary microcracks beneath the CGHAZ and the ICCGHAZ through EBSD suggested that the fracture mechanism changes from nucleation-controlled in the CGHAZ to propagation-controlled in the ICCGHAZ because of the presence of necklace-type M-A constituent in the ICCGHAZ region. Both fracture mechanism contribute to the poor toughness of the sample contained ICCGHAZ. In conclusion, big prior austenite grains with low density of HAB plus coarse necklacing M-A products along grain boundary is the dominant factor resulting in low toughness.

A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations.

PubMed

Riniker, Sereina; van Gunsteren, Wilfred F

2011-02-28

The development of coarse-grained (CG) models that correctly represent the important features of compounds is essential to overcome the limitations in time scale and system size currently encountered in atomistic molecular dynamics simulations. Most approaches reported in the literature model one or several molecules into a single uncharged CG bead. For water, this implicit treatment of the electrostatic interactions, however, fails to mimic important properties, e.g., the dielectric screening. Therefore, a coarse-grained model for water is proposed which treats the electrostatic interactions between clusters of water molecules explicitly. Five water molecules are embedded in a spherical CG bead consisting of two oppositely charged particles which represent a dipole. The bond connecting the two particles in a bead is unconstrained, which makes the model polarizable. Experimental and all-atom simulated data of liquid water at room temperature are used for parametrization of the model. The experimental density and the relative static dielectric permittivity were chosen as primary target properties. The model properties are compared with those obtained from experiment, from clusters of simple-point-charge water molecules of appropriate size in the liquid phase, and for other CG water models if available. The comparison shows that not all atomistic properties can be reproduced by a CG model, so properties of key importance have to be selected when coarse graining is applied. Yet, the CG model reproduces the key characteristics of liquid water while being computationally 1-2 orders of magnitude more efficient than standard fine-grained atomistic water models.

Probing Sub-atomistic Free-Volume Imperfections in Dry-Milled Nanoarsenicals with PAL Spectroscopy.

PubMed

Shpotyuk, Oleh; Ingram, Adam; Bujňáková, Zdenka; Baláž, Peter; Shpotyuk, Yaroslav

2016-12-01

Structural transformations caused by coarse-grained powdering and fine-grained mechanochemical milling in a dry mode were probed in high-temperature modification of tetra-arsenic tetra-sulfide known as β-As4S4. In respect to X-ray diffraction analysis, the characteristic sizes of β-As4S4 crystallites in these coarse- and fine-grained powdered pellets were 90 and 40 nm, respectively. Positron annihilation lifetime spectroscopy was employed to characterize transformations occurred in free-volume structure of these nanoarsenicals. Experimentally measured positron lifetime spectra were parameterized in respect to three- or two-term fitting procedures and respectively compared with those accumulated for single crystalline realgar α-As4S4 polymorph. The effect of coarse-grained powdering was found to result in generation of large amount of positron and positronium Ps trapping sites inside arsenicals in addition to existing ones. In fine-grained powdered β-As4S4 pellets, the positron trapping sites with characteristic free volumes close to bi- and tri-atomic vacancies were evidently dominated. These defects were supposed to originate from grain boundary regions and interfacial free volumes near aggregated β-As4S4 crystallites. Thus, the cumulative production of different positron traps with lifetimes close to defect-related lifetimes in realgar α-As4S4 polymorph was detected in fine-grained milled samples.

High Temperature Fatigue Crack Growth Behavior of Alloy 10

NASA Technical Reports Server (NTRS)

Gayda, John

2001-01-01

Methods to improve the high temperature, dwell crack growth resistance of Alloy 10, a high strength, nickel-base disk alloy, were studied. Two approaches, heat treat variations and composition modifications, were investigated. Under the heat treat approach, solution temperature, cooling rates, and stabilization, were studied. It was found that higher solution temperatures, which promote coarser grain sizes, coupled with a 1550 F stabilization treatment were found to significantly reduce dwell crack growth rates at 1300 F Changes in the niobium and tantalum content were found to have a much smaller impact on crack growth behavior. Lowering the niobium:tantalum ratio did improve crack growth resistance and this effect was most pronounced for coarse grain microstructures. Based on these findings, a coarse grain microstructure for Alloy 10 appears to be the best option for improving dwell crack growth resistance, especially in the rim of a disk where temperatures can reach or exceed 1300 T. Further, the use of advanced processing technologies, which can produce a coarse grain rim and fine grain bore, would be the preferred option for Alloy 10 to obtain the optimal balance between tensile, creep, and crack growth requirements for small gas turbine engines.

Sedimentary and petrofacies analyses of the Amasiri Sandstone, southern Benue Trough, Nigeria: Implications for depositional environment and tectonic provenance

NASA Astrophysics Data System (ADS)

Okoro, A. U.; Igwe, E. O.; Nwajide, C. S.

2016-11-01

This study was undertaken to determine the depositional environment, provenance and tectonic setting for the Turonian Amasiri Sandstone, southern Benue Trough, Nigeria, using lithofacies analysis and re-appraisal of petrography of the sandstones. Local stratigraphy and field relationships show a thick succession of shales alternating with elongate/parallel sandstone ridges extending eastwards from Akpoha to Amasiri through Itigidi and Ugep to Apiapum areas. Lithofacies analysis reveals 9 lithofacies suggestive of storm (mass flow) and tidal shelf processes. These include dark grey to black laminated shale/silty mudstones, bioturbated mudstones, coquinoid limestones, very fine-grained bioturbated sandstones with shell hash/debris in places and limestone rip-up clasts, massive and chaotic sandy conglomerate with rip - up clasts, fine to medium-grained, parallel laminated sandstone, hummocky cross-stratified, massive, medium to coarse-grained sandstones, medium to very coarse-grained, planar cross-bedded sandstone, with clay-draped foresets and Ophiomorpha burrows, and coarse-grained trough cross-bedded sandstone. Petrofacies analysis identifies the sandstones as feldspathic and arkosic arenites. Ternary plot of framework mineralogy indicates derivation from an uplifted continental block related to the nearby Oban Massif and Cameroon Basement Complex.

The influence of high heat input and inclusions control for rare earth on welding in low alloy high strength steel

NASA Astrophysics Data System (ADS)

Chu, Rensheng; Mu, Shukun; Liu, Jingang; Li, Zhanjun

2017-09-01

In the current paper, it is analyzed for the influence of high heat input and inclusions control for rare earth on welding in low alloy high strength steel. It is observed for the structure for different heat input of the coarse-grained area. It is finest for the coarse grain with the high heat input of 200 kJ / cm and the coarse grain area with 400 kJ / cm is the largest. The performance with the heat input of 200 kJ / cm for -20 °C V-shaped notch oscillatory power is better than the heat input of 400 kJ / cm. The grain structure is the ferrite and bainite for different holding time. The grain structure for 5s holding time has a grain size of 82.9 μm with heat input of 200 kJ/cm and grain size of 97.9 μm for 10s holding time. For the inclusions for HSLA steel with adding rare earth, they are Al2O3-CaS inclusions in the Al2O3-CaS-CaO ternary phase diagram. At the same time, it can not be found for low melting calcium aluminate inclusions compared to the inclusions for the HSLA steel without rare earth. Most of the size for the inclusions is between 1 ~ 10μm. The overall grain structure is smaller and the welding performance is more excellent for adding rare earth.

Forging of Advanced Disk Alloy LSHR

NASA Technical Reports Server (NTRS)

Gabb, Timothy P.; Gayda, John; Falsey, John

2005-01-01

The powder metallurgy disk alloy LSHR was designed with a relatively low gamma precipitate solvus temperature and high refractory element content to allow versatile heat treatment processing combined with high tensile, creep and fatigue properties. Grain size can be chiefly controlled through proper selection of solution heat treatment temperatures relative to the gamma precipitate solvus temperature. However, forging process conditions can also significantly influence solution heat treatment-grain size response. Therefore, it is necessary to understand the relationships between forging process conditions and the eventual grain size of solution heat treated material. A series of forging experiments were performed with subsequent subsolvus and supersolvus heat treatments, in search of suitable forging conditions for producing uniform fine grain and coarse grain microstructures. Subsolvus, supersolvus, and combined subsolvus plus supersolvus heat treatments were then applied. Forging and subsequent heat treatment conditions were identified allowing uniform fine and coarse grain microstructures.

Homopolyrotaxanes and Homopolyrotaxane Networks of PEO

NASA Technical Reports Server (NTRS)

Pugh, Coleen; Mattice, Wayne

2005-01-01

In order to identify the optimum size of macrocrown ether for threading, we first investigated the size and shape of simple crown ethers in the melt at 373 K, and their extent of threading with PEO in the melt using coarse-grained Monte Carlo simulations on the 2nnd (second nearest neighbor diamond) lattice, which is a high coordination lattice whose coarse-grained chains can be reverse mapped into fully atomistic models in continuous space.

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

PubMed

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.

A highly coarse-grained model to simulate entangled polymer melts.

PubMed

Zhu, You-Liang; Liu, Hong; Lu, Zhong-Yuan

2012-04-14

We introduce a highly coarse-grained model to simulate the entangled polymer melts. In this model, a polymer chain is taken as a single coarse-grained particle, and the creation and annihilation of entanglements are regarded as stochastic events in proper time intervals according to certain rules and possibilities. We build the relationship between the probability of appearance of an entanglement between any pair of neighboring chains at a given time interval and the rate of variation of entanglements which describes the concurrence of birth and death of entanglements. The probability of disappearance of entanglements is tuned to keep the total entanglement number around the target value. This useful model can reflect many characteristics of entanglements and macroscopic properties of polymer melts. As an illustration, we apply this model to simulate the polyethylene melt of C(1000)H(2002) at 450 K and further validate this model by comparing to experimental data and other simulation results.

Systematic coarse-grained modeling of complexation between small interfering RNA and polycations

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

Wei, Zonghui; Luijten, Erik, E-mail: luijten@northwestern.edu; Department of Materials Science and Engineering, Northwestern University, Evanston, Illinois 60208

All-atom molecular dynamics simulations can provide insight into the properties of polymeric gene-delivery carriers by elucidating their interactions and detailed binding patterns with nucleic acids. However, to explore nanoparticle formation through complexation of these polymers and nucleic acids and study their behavior at experimentally relevant time and length scales, a reliable coarse-grained model is needed. Here, we systematically develop such a model for the complexation of small interfering RNA (siRNA) and grafted polyethyleneimine copolymers, a promising candidate for siRNA delivery. We compare the predictions of this model with all-atom simulations and demonstrate that it is capable of reproducing detailed bindingmore » patterns, charge characteristics, and water release kinetics. Since the coarse-grained model accelerates the simulations by one to two orders of magnitude, it will make it possible to quantitatively investigate nanoparticle formation involving multiple siRNA molecules and cationic copolymers.« less

A coarse-grained DNA model for the prediction of current signals in DNA translocation experiments

NASA Astrophysics Data System (ADS)

Weik, Florian; Kesselheim, Stefan; Holm, Christian

2016-11-01

We present an implicit solvent coarse-grained double-stranded DNA (dsDNA) model confined to an infinite cylindrical pore that reproduces the experimentally observed current modulations of a KaCl solution at various concentrations. Our model extends previous coarse-grained and mean-field approaches by incorporating a position dependent friction term on the ions, which Kesselheim et al. [Phys. Rev. Lett. 112, 018101 (2014)] identified as an essential ingredient to correctly reproduce the experimental data of Smeets et al. [Nano Lett. 6, 89 (2006)]. Our approach reduces the computational effort by orders of magnitude compared with all-atom simulations and serves as a promising starting point for modeling the entire translocation process of dsDNA. We achieve a consistent description of the system's electrokinetics by using explicitly parameterized ions, a friction term between the DNA beads and the ions, and a lattice-Boltzmann model for the solvent.

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

NASA Astrophysics Data System (ADS)

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 <111>-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.

A Coarse-Grained Protein Model in a Water-like Solvent

NASA Astrophysics Data System (ADS)

Sharma, Sumit; Kumar, Sanat K.; Buldyrev, Sergey V.; Debenedetti, Pablo G.; Rossky, Peter J.; Stanley, H. Eugene

2013-05-01

Simulations employing an explicit atom description of proteins in solvent can be computationally expensive. On the other hand, coarse-grained protein models in implicit solvent miss essential features of the hydrophobic effect, especially its temperature dependence, and have limited ability to capture the kinetics of protein folding. We propose a free space two-letter protein (``H-P'') model in a simple, but qualitatively accurate description for water, the Jagla model, which coarse-grains water into an isotropically interacting sphere. Using Monte Carlo simulations, we design protein-like sequences that can undergo a collapse, exposing the ``Jagla-philic'' monomers to the solvent, while maintaining a ``hydrophobic'' core. This protein-like model manifests heat and cold denaturation in a manner that is reminiscent of proteins. While this protein-like model lacks the details that would introduce secondary structure formation, we believe that these ideas represent a first step in developing a useful, but computationally expedient, means of modeling proteins.

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

NASA Astrophysics Data System (ADS)

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.

Folding and stability of helical bundle proteins from coarse-grained models.

PubMed

Kapoor, Abhijeet; Travesset, Alex

2013-07-01

We develop a coarse-grained model where solvent is considered implicitly, electrostatics are included as short-range interactions, and side-chains are coarse-grained to a single bead. The model depends on three main parameters: hydrophobic, electrostatic, and side-chain hydrogen bond strength. The parameters are determined by considering three level of approximations and characterizing the folding for three selected proteins (training set). Nine additional proteins (containing up to 126 residues) as well as mutated versions (test set) are folded with the given parameters. In all folding simulations, the initial state is a random coil configuration. Besides the native state, some proteins fold into an additional state differing in the topology (structure of the helical bundle). We discuss the stability of the native states, and compare the dynamics of our model to all atom molecular dynamics simulations as well as some general properties on the interactions governing folding dynamics. Copyright © 2013 Wiley Periodicals, Inc.

Coarse-graining of proteins based on elastic network models

NASA Astrophysics Data System (ADS)

Sinitskiy, Anton V.; Voth, Gregory A.

2013-08-01

To simulate molecular processes on biologically relevant length- and timescales, coarse-grained (CG) models of biomolecular systems with tens to even hundreds of residues per CG site are required. One possible way to build such models is explored in this article: an elastic network model (ENM) is employed to define the CG variables. Free energy surfaces are approximated by Taylor series, with the coefficients found by force-matching. CG potentials are shown to undergo renormalization due to roughness of the energy landscape and smoothing of it under coarse-graining. In the case study of hen egg-white lysozyme, the entropy factor is shown to be of critical importance for maintaining the native structure, and a relationship between the proposed ENM-mode-based CG models and traditional CG-bead-based models is discussed. The proposed approach uncovers the renormalizable character of CG models and offers new opportunities for automated and computationally efficient studies of complex free energy surfaces.

Granular avalanches on the Moon: Mass-wasting conditions, processes, and features

NASA Astrophysics Data System (ADS)

Kokelaar, B. P.; Bahia, R. S.; Joy, K. H.; Viroulet, S.; Gray, J. M. N. T.

2017-09-01

Seven lunar crater sites of granular avalanches are studied utilizing high-resolution images (0.42-1.3 m/pixel) from the Lunar Reconnaissance Orbiter Camera; one, in Kepler crater, is examined in detail. All the sites are slopes of debris extensively aggraded by frictional freezing at their dynamic angle of repose, four in craters formed in basaltic mare and three in the anorthositic highlands. Diverse styles of mass wasting occur, and three types of dry-debris flow deposit are recognized: (1) multiple channel-and-lobe type, with coarse-grained levees and lobate terminations that impound finer debris, (2) single-surge polylobate type, with subparallel arrays of lobes and fingers with segregated coarse-grained margins, and (3) multiple-ribbon type, with tracks reflecting reworked substrate, minor levees, and no coarse terminations. The latter type results from propagation of granular erosion-deposition waves down slopes dominantly of fine regolith, and it is the first recognized natural example. Dimensions, architectures, and granular segregation styles of the two coarse-grained deposit types are like those formed in natural and experimental avalanches on Earth, although the timescale of motion differs due to the reduced gravity. Influences of reduced gravity and fine-grained regolith on dynamics of granular flow and deposition appear slight, but we distinguish, for the first time, extensive remobilization of coarse talus by inundation with finer debris. The (few) sites show no clear difference attributable to the contrasting mare basalt and highland megaregolith host rocks and their fragmentation. This lunar study offers a benchmarking of deposit types that can be attributed to formation without influence of liquid or gas.

Educational Brief: Using Space for a Better Foundation on Earth Mechanics of Granular Materials

NASA Technical Reports Server (NTRS)

Dooling, Dave (Editor)

2002-01-01

Soils are three-phase composite materials that consist of soil, solid particles, and voids filled with water and/or air. Based on the particle-size distribution, they are generally classified as fine-grained (clays and plastic silts) and coarse-grained soils (nonplastic silts, sand, and gravel). Soil's resistance to external loadings is mainly derived from friction between particles and cohesion. Friction resistance is due to particles' surface-to-surface friction, interlocking, crushing, rearrangement, and dilation (or expansion) during shearing. Cohesion can be due to chemical cementation between particles, electrostatic and electromagnetic forces, and soil-water reaction and equilibrium. The basic factor responsible for the strength of coarse-grained soils is friction. Cohesion can be ignored. This educational brief focuses on measuring shear strength of sands (typical example of coarse-grained soils) where, for the same material, packing density is a main factor to be considered when one asks about the shear strength value. As the external load is applied, the soil's resistance is attained through shearing resistance, which causes the soil volume to increase (expand) or decrease (compress) depending on the initial packing density.

Sedimentary differentiation of aeolian grains at the White Sands National Monument, New Mexico, USA

NASA Astrophysics Data System (ADS)

Fenton, Lori K.; Bishop, Janice L.; King, Sara; Lafuente, Barbara; Horgan, Briony; Bustos, David; Sarrazin, Philippe

2017-06-01

Gypsum (CaSO4·2H2O) has been identified as a major component of part of Olympia Undae in the northern polar region of Mars, along with the mafic minerals more typical of Martian dune fields. The source and age of the gypsum is disputed, with the proposed explanations having vastly different implications for Mars' geological history. Furthermore, the transport of low density gypsum grains relative to and concurrently with denser grains has yet to be investigated in an aeolian setting. To address this knowledge gap, we performed a field study at White Sands National Monument (WSNM) in New Mexico, USA. Although gypsum dominates the bulk of the dune field, a dolomite-rich [CaMg(CO3)2] transport pathway along the northern border of WSNM provides a suitable analog site to study the transport of gypsum grains relative to the somewhat harder and denser carbonate grains. We collected samples along the stoss slope of a dune and on two coarse-grained ripples at the upwind margin of the dune field where minerals other than gypsum were most common. For comparison, additional samples were taken along the stoss slope of a dune outside the dolomite transport pathway, in the center of the dune field. Visible and near-infrared (VNIR), X-ray powder diffraction (XRD), and Raman analyses of different sample size fractions reveal that dolomite is only prevalent in grains larger than ∼1 mm. Other minerals, most notably calcite, are also present in smaller quantities among the coarse grains. The abundance of these coarse grains, relative to gypsum grains of the same size, drops off sharply at the upwind margin of the dune field. In contrast, gypsum dominated the finer fraction (<∼1 mm) at all sample sites, displaying no spatial variation. Estimates of sediment fluxes indicate that, although mineralogical differentiation of wind-transported grains occurs gradually in creep, the process is much more rapid when winds are strong enough to saltate the ⩾1 mm grains. The observed grain segregation is consistent with the WSNM dune field formative friction velocity (0.39 m/s) proposed by Jerolmack et al. (2011): winds significantly weaker than this value would not lift the large grains into differentiation-inducing saltation, whereas the observed differentiated trend would be obliterated by significantly stronger winds. When applied to Olympia Undae, a similar sediment flux analysis suggests that the strongest winds modeled by the Mars Climate Database (MCD) are consistent with the observed concentration of gypsum at dune crests. Density-driven differentiation in transport should not influence sediment fluxes of finer grains (<1 mm) as strongly on Earth, suggesting that the high ratio of fine gypsum grains to other minerals at WSNM is caused by a relatively high production and/or abrasion rate of gypsum sand. The observed preferential transport of coarse-grained gypsum in the dune field conceals a broader range of coarse-grained minerals present on Alkali Flat, contributing to the problem that mineralogy determined through both remote sensing of dune fields and analysis of dune foresets does not fully represent that of the source regions. Unlike quartz, the concentration of gypsum in WSNM occurs not because it is more resistant to weathering and erosion than other minerals, but rather because it is more readily produced (in the case of finer grains) and transported (in the case of coarser grains) than other minerals present in the region.

Coarse-to-fine construction for high-resolution representation in visual working memory.

PubMed

Gao, Zaifeng; Ding, Xiaowei; Yang, Tong; Liang, Junying; Shui, Rende

2013-01-01

This study explored whether the high-resolution representations created by visual working memory (VWM) are constructed in a coarse-to-fine or all-or-none manner. The coarse-to-fine hypothesis suggests that coarse information precedes detailed information in entering VWM and that its resolution increases along with the processing time of the memory array, whereas the all-or-none hypothesis claims that either both enter into VWM simultaneously, or neither does. We tested the two hypotheses by asking participants to remember two or four complex objects. An ERP component, contralateral delay activity (CDA), was used as the neural marker. CDA is higher for four objects than for two objects when coarse information is primarily extracted; yet, this CDA difference vanishes when detailed information is encoded. Experiment 1 manipulated the comparison difficulty of the task under a 500-ms exposure time to determine a condition in which the detailed information was maintained. No CDA difference was found between two and four objects, even in an easy-comparison condition. Thus, Experiment 2 manipulated the memory array's exposure time under the easy-comparison condition and found a significant CDA difference at 100 ms while replicating Experiment 1's results at 500 ms. In Experiment 3, the 500-ms memory array was blurred to block the detailed information; this manipulation reestablished a significant CDA difference. These findings suggest that the creation of high-resolution representations in VWM is a coarse-to-fine process.

Can coarse surface layers in gravel-bedded rivers be mobilized by finer gravel bedload?

NASA Astrophysics Data System (ADS)

Venditti, J. G.; Dietrich, W. E.; Nelson, P. A.; Wydzga, M. A.; Fadde, J.; Sklar, L.

2005-12-01

In response to reductions in sediment supply, gravel-bed rivers undergo a coarsening of the sediments that comprise the river's bed and, over some longer time scale, a river's grade may also be reduced as sediments are depleted from upstream reaches. Coarse, degraded river reaches are commonly observed downstream of dams across the Western United States. Following dam closure, these riverbeds become immobile under the altered flow and sediment supply regimes, leading to a reduction in the available salmon spawning and rearing habitat. Gravel augmentation to these streams is now common practice. This augmentation is typically seen as resurfacing the static coarse bed. As an alternative, we propose that the addition of appropriately finer gravels to these channels may be capable of mobilizing an otherwise immobile coarse surface layer, creating the potential to release fine material trapped beneath the surface. A series of laboratory experiments are being undertaken to test this hypothesis in a 30 m long and 0.86 m wide gravel-bedded flume channel using a constant discharge and a unimodal bed sediment with a median grain size of 8 mm and no sand present. The channel width-to-depth ratio of ~4 suppresses the development of lateral topography and allows us to focus on grain-to-grain interactions. Experiments proceed by maintaining a constant sediment feed until an equilibrium grade and transport rate are established, starving the flume of sediment for at least 24 hours, and then adding narrowly graded gravel over a period of one to two hours at a rate that is ~4x the bedload rate observed prior to terminating the sediment supply. The bed prior to sediment addition has an armor median grain size that is typically twice that of the subsurface and feed size distribution. The volume and median grain size of the resulting pulses are varied. Pulses move downstream rapidly with well-defined fronts in the form of bedload sheets and cause peaks in the sediment flux approximately equal to the supply rate. Once the pulse has passed through the flume, bedload flux rapidly drops to background values, leaving few introduced grains on the bed. When the sediment feed is the median grain size of the subsurface bed material mixture, few armor grains are mobilized, although there is some exchange between the surface and bedload. Pulses composed of the fine tail of the surface grain size distribution are capable of mobilizing all grain sizes in the armor (including the largest grains) as finer bedload fills the interstices of the coarse surface layer. This suggests that gravel augmentation using fine gravel may provide an effective means of improving bed mobility conditions. Further experiments are underway to explore the effects of repeated fine gravel addition on bed state.

Hybrid continuum-coarse-grained modeling of erythrocytes

NASA Astrophysics Data System (ADS)

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.

Effect of Composition and Deformation on Coarse-Grained Austenite Transformation in Nb-Mo Microalloyed Steels

NASA Astrophysics Data System (ADS)

Isasti, N.; Jorge-Badiola, D.; Taheri, M. L.; López, B.; Uranga, P.

2011-12-01

Thermomechanical processing of microalloyed steels containing niobium can be performed to obtain deformed austenite prior to transformation. Accelerated cooling can be employed to refine the final microstructure and, consequently, to improve both strength and toughness. This general rule is fulfilled if the transformation occurs on a quite homogeneous austenite microstructure. Nevertheless, the presence of coarse austenite grains before transformation in different industrial processes is a usual source of concern, and regarding toughness, the coarsest high-angle boundary units would determine its final value. Sets of deformation dilatometry tests were carried out using three 0.06 pct Nb microalloyed steels to evaluate the effect of Mo alloying additions (0, 0.16, and 0.31 pct Mo) on final transformation from both recrystallized and unrecrystallized coarse-grained austenite. Continuous cooling transformation (CCT) diagrams were created, and detailed microstructural characterization was achieved through the use of optical microscopy (OM), field emission gun scanning electron microscopy (FEGSEM), and electron backscattered diffraction (EBSD). The resultant microstructures ranged from polygonal ferrite (PF) and pearlite (P) at slow cooling ranges to bainitic ferrite (BF) accompanied by martensite (M) for fast cooling rates. Plastic deformation of the parent austenite accelerated both ferrite and bainite transformation, moving the CCT curves to higher temperatures and shorter times. However, an increase in the final heterogeneity was observed when BF packets were formed, creating coarse high-angle grain boundary units.

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

NASA Astrophysics Data System (ADS)

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.

Packaging stiff polymers in small containers: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Rapaport, D. C.

2016-09-01

The question of how stiff polymers are able to pack into small containers is particularly relevant to the study of DNA packaging in viruses. A reduced version of the problem based on coarse-grained representations of the main components of the system—the DNA polymer and the spherical viral capsid—has been studied by molecular dynamics simulation. The results, involving longer polymers than in earlier work, show that as polymers become more rigid there is an increasing tendency to self-organize as spools that wrap from the inside out, rather than the inverse direction seen previously. In the final state, a substantial part of the polymer is packed into one or more coaxial spools, concentrically layered with different orientations, a form of packaging achievable without twisting the polymer.

Testing short-range migration of microbial methane as a hydrate formation mechanism: Results from Andaman Sea and Kumano Basin drill sites and global implications

NASA Astrophysics Data System (ADS)

Malinverno, Alberto; Goldberg, David S.

2015-07-01

Methane gas hydrates in marine sediments often concentrate in coarse-grained layers surrounded by fine-grained marine muds that are hydrate-free. Methane in these hydrate deposits is typically microbial, and must have migrated from its source as the coarse-grained sediments contain little or no organic matter. In "long-range" migration, fluid flow through permeable layers transports methane from deeper sources into the gas hydrate stability zone (GHSZ). In "short-range" migration, microbial methane is generated within the GHSZ in fine-grained sediments, where small pore sizes inhibit hydrate formation. Dissolved methane can then diffuse into adjacent sand layers, where pore size does not restrict hydrate formation and hydrates can accumulate. Short-range migration has been used to explain hydrate accumulations in sand layers observed in drill sites on the northern Cascadia margin and in the Gulf of Mexico. Here we test the feasibility of short-range migration in two additional locations, where gas hydrates have been found in coarse-grained volcanic ash layers (Site NGHP-01-17, Andaman Sea, Indian Ocean) and turbidite sand beds (Site IODP-C0002, Kumano forearc basin, Nankai Trough, western Pacific). We apply reaction-transport modeling to calculate dissolved methane concentration and gas hydrate amounts resulting from microbial methane generated within the GHSZ. Model results show that short-range migration of microbial methane can explain the overall amounts of methane hydrate observed at the two sites. Short-range migration has been shown to be feasible in diverse margin environments and is likely to be a widespread methane transport mechanism in gas hydrate systems. It only requires a small amount of organic carbon and sediment sequences consisting of thin coarse-grained layers that can concentrate microbial methane generated within thick fine-grained sediment beds; these conditions are common along continental margins around the globe.

Investigating the influence of lithologic heterogeneity on gas hydrate formation and methane recycling at the base of the gas hydrate stability zone in channelized systems

NASA Astrophysics Data System (ADS)

Daigle, H.; Nole, M.; Cook, A.; Malinverno, A.

2017-12-01

In marine environments, gas hydrate preferentially accumulates in coarse-grained sediments. At the meso- to micro-scale, however, hydrate distribution in these coarse-grained units is often heterogeneous. We employ a methane hydrate reservoir simulator coupling heat and mass transfer as well as capillary effects to investigate how capillary controls on methane solubility affect gas and hydrate accumulations in reservoirs characterized by graded bedding and alternating sequences of coarse-grained sands and fine-grained silt and clay. Simulations bury a channelized reservoir unit encased in homogeneous, fine-grained material characterized by small pores (150 nm) and low permeability ( 1 md in the absence of hydrate). Pore sizes within each reservoir bed between vary between coarse sand and fine silt. Sands have a median pore size of 35 microns and a lognormal pore size distribution. We also investigate how the amount of labile organic carbon (LOC) affects hydrate growth due to microbial methanogenesis within the sediments. In a diffusion-dominated system, methane movies into reservoir layers along spatial gradients in dissolved methane concentration. Hydrate grows in such a way as to minimize these concentration gradients by accumulating slower in finer-grained reservoir layers and faster in coarser-grained layers. Channelized, fining-upwards sediment bodies accumulate hydrate first along their outer surfaces and thence inward from top to bottom. If LOC is present in thin beds within the channel, higher saturations of hydrate will be distributed more homogeneously throughout the unit. When buried beneath the GHSZ, gas recycling can occur only if enough hydrate is present to form a connected gas phase upon dissociation. Simulations indicate that this is difficult to achieve for diffusion-dominated systems, especially those with thick GHSZs and/or small amounts of LOC. However, capillary-driven fracturing behavior may be more prevalent in settings with thick GHSZs.

Investigating the influence of lithologic heterogeneity on gas hydrate formation and methane recycling at the base of the gas hydrate stability zone in channelized systems

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

Daigle, Hugh; Nole, Michael; Cook, Ann

In marine environments, gas hydrate preferentially accumulates in coarse-grained sediments. At the meso- to micro-scale, however, hydrate distribution in these coarse-grained units is often heterogeneous. We employ a methane hydrate reservoir simulator coupling heat and mass transfer as well as capillary effects to investigate how capillary controls on methane solubility affect gas and hydrate accumulations in reservoirs characterized by graded bedding and alternating sequences of coarse-grained sands and fine-grained silt and clay. Simulations bury a channelized reservoir unit encased in homogeneous, fine-grained material characterized by small pores (150 nm) and low permeability (~1 md in the absence of hydrate). Poremore » sizes within each reservoir bed between vary between coarse sand and fine silt. Sands have a median pore size of 35 microns and a lognormal pore size distribution. We also investigate how the amount of labile organic carbon (LOC) affects hydrate growth due to microbial methanogenesis within the sediments. In a diffusion-dominated system, methane movies into reservoir layers along spatial gradients in dissolved methane concentration. Hydrate grows in such a way as to minimize these concentration gradients by accumulating slower in finer-grained reservoir layers and faster in coarser-grained layers. Channelized, fining-upwards sediment bodies accumulate hydrate first along their outer surfaces and thence inward from top to bottom. If LOC is present in thin beds within the channel, higher saturations of hydrate will be distributed more homogeneously throughout the unit. When buried beneath the GHSZ, gas recycling can occur only if enough hydrate is present to form a connected gas phase upon dissociation. Simulations indicate that this is difficult to achieve for diffusion-dominated systems, especially those with thick GHSZs and/or small amounts of LOC. However, capillary-driven fracturing behavior may be more prevalent in settings with thick GHSZs.« less

Musical melody and speech intonation: singing a different tune.

PubMed

Zatorre, Robert J; Baum, Shari R

2012-01-01

Music and speech are often cited as characteristically human forms of communication. Both share the features of hierarchical structure, complex sound systems, and sensorimotor sequencing demands, and both are used to convey and influence emotions, among other functions [1]. Both music and speech also prominently use acoustical frequency modulations, perceived as variations in pitch, as part of their communicative repertoire. Given these similarities, and the fact that pitch perception and production involve the same peripheral transduction system (cochlea) and the same production mechanism (vocal tract), it might be natural to assume that pitch processing in speech and music would also depend on the same underlying cognitive and neural mechanisms. In this essay we argue that the processing of pitch information differs significantly for speech and music; specifically, we suggest that there are two pitch-related processing systems, one for more coarse-grained, approximate analysis and one for more fine-grained accurate representation, and that the latter is unique to music. More broadly, this dissociation offers clues about the interface between sensory and motor systems, and highlights the idea that multiple processing streams are a ubiquitous feature of neuro-cognitive architectures.

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

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

Zheng, Wenjun, E-mail: wjzheng@buffalo.edu; Glenn, Paul

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, whichmore » 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.« less

Coarse graining flow of spin foam intertwiners

NASA Astrophysics Data System (ADS)

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.

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

Kalligiannaki, Evangelia, E-mail: ekalligian@tem.uoc.gr; Harmandaris, Vagelis, E-mail: harman@uoc.gr; Institute of Applied and Computational Mathematics

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 grainingmore » 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.« less

Mechanical Behaviour of Light Metal Alloys at High Strain Rates. Computer Simulation on Mesoscale Levels

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir; Skripnyak, Evgeniya; Meyer, Lothar W.; Herzig, Norman; Skripnyak, Nataliya

2012-02-01

Researches of the last years have allowed to establish that the laws of deformation and fracture of bulk ultrafine-grained and coarse-grained materials are various both in static and in dynamic loading conditions. Development of adequate constitutive equations for the description of mechanical behavior of bulk ultrafine-grained materials at intensive dynamic influences is complicated in consequence of insufficient knowledge about general rules of inelastic deformation and nucleation and growth of cracks. Multi-scale computational model was used for the investigation of deformation and fracture of bulk structured aluminum and magnesium alloys under stress pulse loadings on mesoscale level. The increment of plastic deformation is defined by the sum of the increments caused by a nucleation and gliding of dislocations, the twinning, meso-blocks movement, and grain boundary sliding. The model takes into account the influence on mechanical properties of alloys an average grains size, grain sizes distribution of and concentration of precipitates. It was obtained the nucleation and gliding of dislocations caused the high attenuation rate of the elastic precursor of ultrafine-grained alloys than in coarse grained counterparts.

Nontoxic chemical process for in situ permeability enhancement and accelerated decontamination of fine-grain subsurface sediments

DOEpatents

Kansa, E.J.; Wijesinghe, A.M.; Viani, B.E.

1997-01-14

The remediation of heterogeneous subsurfaces is extremely time consuming and expensive with current and developing technologies. Although such technologies can adequately remove contaminants in the high hydraulic conductivity, coarse-grained sediments, they cannot access the contaminated low hydraulic conductivity fine-grained sediments. The slow bleed of contaminants from the fine-grained sediments is the primary reason why subsurface remediation is so time-consuming and expensive. This invention addresses the problem of remediating contaminated fine-grained sediments. It is intended that, in the future, a heterogeneous site be treated by a hybrid process that first remediates the high hydraulic conductivity, coarse-grained sediments, to be followed by the process, described in this invention, to treat the contaminated low hydraulic conductivity fine-grained sediments. The invention uses cationic flocculants and organic solvents to collapse the swelling negative double layer surrounding water saturated clay particles, causing a flocculated, cracked clay structure. The modification of the clay fabric in fine-grained sediments dramatically increases the hydraulic conductivity of previously very tight clays many orders of magnitude. 8 figs.

Nontoxic chemical process for in situ permeability enhancement and accelerated decontamination of fine-grain subsurface sediments

DOEpatents

Kansa, Edward J.; Wijesinghe, Ananda M.; Viani, Brian E.

1997-01-01

The remediation of heterogeneous subsurfaces is extremely time consuming and expensive with current and developing technologies. Although such technologies can adequately remove contaminants in the high hydraulic conductivity, coarse-grained sediments, they cannot access the contaminated low hydraulic conductivity fine-grained sediments. The slow bleed of contaminants from the fine-grained sediments is the primary reason why subsurface remediation is so time-consuming and expensive. This invention addresses the problem of remediating contaminated fine-grained sediments. It is intended that, in the future, a heterogeneous site be treated by a hybrid process that first remediates the high hydraulic conductivity, coarse-grained sediments, to be followed by the process, described in this invention, to treat the contaminated low hydraulic conductivity fine-grained sediments. The invention uses cationic flocculents and organic solvents to collapse the swelling negative double layer surrounding water saturated clay particles, causing a flocculated, cracked clay structure. The modification of the clay fabric in fine-grained sediments dramatically increases the hydraulic conductivity of previously very tight clays many orders of magnitude.

iMODS: internal coordinates normal mode analysis server.

PubMed

López-Blanco, José Ramón; Aliaga, José I; Quintana-Ortí, Enrique S; Chacón, Pablo

2014-07-01

Normal mode analysis (NMA) in internal (dihedral) coordinates naturally reproduces the collective functional motions of biological macromolecules. iMODS facilitates the exploration of such modes and generates feasible transition pathways between two homologous structures, even with large macromolecules. The distinctive internal coordinate formulation improves the efficiency of NMA and extends its applicability while implicitly maintaining stereochemistry. Vibrational analysis, motion animations and morphing trajectories can be easily carried out at different resolution scales almost interactively. The server is versatile; non-specialists can rapidly characterize potential conformational changes, whereas advanced users can customize the model resolution with multiple coarse-grained atomic representations and elastic network potentials. iMODS supports advanced visualization capabilities for illustrating collective motions, including an improved affine-model-based arrow representation of domain dynamics. The generated all-heavy-atoms conformations can be used to introduce flexibility for more advanced modeling or sampling strategies. The server is free and open to all users with no login requirement at http://imods.chaconlab.org. © The Author(s) 2014. Published by Oxford University Press on behalf of Nucleic Acids Research.

A network of discrete events for the representation and analysis of diffusion dynamics.

PubMed

Pintus, Alberto M; Pazzona, Federico G; Demontis, Pierfranco; Suffritti, Giuseppe B

2015-11-14

We developed a coarse-grained description of the phenomenology of diffusive processes, in terms of a space of discrete events and its representation as a network. Once a proper classification of the discrete events underlying the diffusive process is carried out, their transition matrix is calculated on the basis of molecular dynamics data. This matrix can be represented as a directed, weighted network where nodes represent discrete events, and the weight of edges is given by the probability that one follows the other. The structure of this network reflects dynamical properties of the process of interest in such features as its modularity and the entropy rate of nodes. As an example of the applicability of this conceptual framework, we discuss here the physics of diffusion of small non-polar molecules in a microporous material, in terms of the structure of the corresponding network of events, and explain on this basis the diffusivity trends observed. A quantitative account of these trends is obtained by considering the contribution of the various events to the displacement autocorrelation function.

Crystallographic Analysis of Fatigue Crack Initiation Behavior in Coarse-Grained Magnesium Alloy Under Tension-Tension Loading Cycles

NASA Astrophysics Data System (ADS)

Tamada, Kazuhiro; Kakiuchi, Toshifumi; Uematsu, Yoshihiko

2017-07-01

Plane bending fatigue tests are conducted to investigate fatigue crack initiation mechanisms in coarse-grained magnesium alloy, AZ31, under the stress ratios R = -1 and 0.1. The initial crystallographic structures are analyzed by an electron backscatter diffraction method. The slip or twin operation during fatigue tests is identified from the line angle analyses based on Euler angles of the grains. Under the stress ratio R = -1, relatively thick tension twin bands are formed in coarse grains. Subsequently, compression twin or secondary pyramidal slip operates within the tension twin band, resulting in the fatigue crack initiation. On the other hand, under R = 0.1 with tension-tension loading cycles, twin bands are formed on the specimen surface, but the angles of those bands do not correspond to tension twins. Misorientation analyses of c-axes in the matrix grain and twin band reveal that double twins are activated. Under R = 0.1, fatigue crack initiates along the double twin boundaries. The different manners of fatigue crack initiation at R = -1 and 0.1 are related to the asymmetricity of twining under tension and compression loadings. The fatigue strengths under different stress ratios cannot be estimated by the modified Goodman diagram due to the effect of stress ratio on crack initiation mechanisms.

The Effect of Solution Heat Treatment on an Advanced Nickel-Base Disk Alloy

NASA Technical Reports Server (NTRS)

Gayda, J.; Gabb, T. P.; Kantzos, P. T.

2004-01-01

Five heat treat options for an advanced nickel-base disk alloy, LSHR, have been investigated. These included two conventional solution heat treat cycles, subsolvus/oil quench and supersolvus/fan cool, which yield fine grain and coarse grain microstructure disks respectively, as well as three advanced dual microstructure heat treat (DMHT) options. The DMHT options produce disks with a fine grain bore and a coarse grain rim. Based on an overall evaluation of the mechanical property data, it was evident that the three DMHT options achieved a desirable balance of properties in comparison to the conventional solution heat treatments for the LSHR alloy. However, one of the DMHT options, SUB/DMHT, produced the best set of properties, largely based on dwell crack growth data. Further evaluation of the SUB/DMHT option in spin pit experiments on a generic disk shape demonstrated the advantages and reliability of a dual grain structure at the component level.

Trace element distribution in mineral separates of the Allende inclusions and their genetic implications

NASA Technical Reports Server (NTRS)

Nagasawa, H.; Blanchard, D. P.; Jacobs, J. W.; Brannon, J. C.; Philpotts, J. A.; Onuma, N.

1977-01-01

Concentrations of the rare earth elements (REE), Sc, Co, Fe, Zn, Ir, Na, and Cr were determined for mineral separates of the coarseand fine-grained types (group I and II) of the Allende inclusions. These data in combination with other data suggest that the minerals in the coarse-grained inclusions (group I) crystallized in a closed system with respect to refractory elements although a totally molten stage is precluded. The data also indicate that fine-grained (group II) inclusions were formed by condensation from a super-cooled nebular gas; REE-rich clinopyroxene and spinel were formed earlier than REE-poor sodalite and nepheline. In addition, pre-existing Mg isotope anomalies in the coarse-grained inclusions must have been erased during the heating stage.

Role of Various Entropies in the Black Hole Information Loss Problem

NASA Astrophysics Data System (ADS)

Nieuwenhuizen, Th. M.; Volovich, I. V.

2007-09-01

We discuss the current status of the black hole information loss paradox and propose a plan for its solution based on analogies with solid state physics and the irreversibility problem. In a recent paper Hawking has argued that there is no information loss in black holes in asymptotically AdS spacetimes. We remind that there are several types of information (entropy) in statistical physics - fine grained (microscopic) and coarse grained (macroscopic) ones which behave differently under unitary evolution. We suggest that the coarse grained information of the rest of the Universe is lost while fine grained information is preserved. A possibility to develop in quantum gravity an analogue of the Bogoliubov derivation of the irreversible Boltzmann and Navier - Stokes equations from the reversible mechanical equations is discussed.

Grain-scale modeling and splash parametrization for aeolian sand transport.

PubMed

Lämmel, Marc; Dzikowski, Kamil; Kroy, Klaus; Oger, Luc; Valance, Alexandre

2017-02-01

The collision of a spherical grain with a granular bed is commonly parametrized by the splash function, which provides the velocity of the rebounding grain and the velocity distribution and number of ejected grains. Starting from elementary geometric considerations and physical principles, like momentum conservation and energy dissipation in inelastic pair collisions, we derive a rebound parametrization for the collision of a spherical grain with a granular bed. Combined with a recently proposed energy-splitting model [Ho et al., Phys. Rev. E 85, 052301 (2012)PLEEE81539-375510.1103/PhysRevE.85.052301] that predicts how the impact energy is distributed among the bed grains, this yields a coarse-grained but complete characterization of the splash as a function of the impact velocity and the impactor-bed grain-size ratio. The predicted mean values of the rebound angle, total and vertical restitution, ejection speed, and number of ejected grains are in excellent agreement with experimental literature data and with our own discrete-element computer simulations. We extract a set of analytical asymptotic relations for shallow impact geometries, which can readily be used in coarse-grained analytical modeling or computer simulations of geophysical particle-laden flows.

Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements

PubMed Central

Zhou, Rui; Maisuradze, Gia G.; Suñol, David; Todorovski, Toni; Macias, Maria J.; Xiao, Yi; Scheraga, Harold A.; Czaplewski, Cezary; Liwo, Adam

2014-01-01

To demonstrate the utility of the coarse-grained united-residue (UNRES) force field to compare experimental and computed kinetic data for folding proteins, we have performed long-time millisecond-timescale canonical Langevin molecular dynamics simulations of the triple β-strand from the Formin binding protein 28 WW domain and six nonnatural variants, using UNRES. The results have been compared with available experimental data in both a qualitative and a quantitative manner. Complexities of the folding pathways, which cannot be determined experimentally, were revealed. The folding mechanisms obtained from the simulated folding kinetics are in agreement with experimental results, with a few discrepancies for which we have accounted. The origins of single- and double-exponential kinetics and their correlations with two- and three-state folding scenarios are shown to be related to the relative barrier heights between the various states. The rate constants obtained from time profiles of the fractions of the native, intermediate, and unfolded structures, and the kinetic equations fitted to them, correlate with the experimental values; however, they are about three orders of magnitude larger than the experimental ones for most of the systems. These differences are in agreement with the timescale extension derived by scaling down the friction of water and averaging out the fast degrees of freedom when passing from all-atom to a coarse-grained representation. Our results indicate that the UNRES force field can provide accurate predictions of folding kinetics of these WW domains, often used as models for the study of the mechanisms of proein folding. PMID:25489078

Rosetta FlexPepDock ab-initio: simultaneous folding, docking and refinement of peptides onto their receptors.

PubMed

Raveh, Barak; London, Nir; Zimmerman, Lior; Schueler-Furman, Ora

2011-04-29

Flexible peptides that fold upon binding to another protein molecule mediate a large number of regulatory interactions in the living cell and may provide highly specific recognition modules. We present Rosetta FlexPepDock ab-initio, a protocol for simultaneous docking and de-novo folding of peptides, starting from an approximate specification of the peptide binding site. Using the Rosetta fragments library and a coarse-grained structural representation of the peptide and the receptor, FlexPepDock ab-initio samples efficiently and simultaneously the space of possible peptide backbone conformations and rigid-body orientations over the receptor surface of a given binding site. The subsequent all-atom refinement of the coarse-grained models includes full side-chain modeling of both the receptor and the peptide, resulting in high-resolution models in which key side-chain interactions are recapitulated. The protocol was applied to a benchmark in which peptides were modeled over receptors in either their bound backbone conformations or in their free, unbound form. Near-native peptide conformations were identified in 18/26 of the bound cases and 7/14 of the unbound cases. The protocol performs well on peptides from various classes of secondary structures, including coiled peptides with unusual turns and kinks. The results presented here significantly extend the scope of state-of-the-art methods for high-resolution peptide modeling, which can now be applied to a wide variety of peptide-protein interactions where no prior information about the peptide backbone conformation is available, enabling detailed structure-based studies and manipulation of those interactions. © 2011 Raveh et al.

Rosetta FlexPepDock ab-initio: Simultaneous Folding, Docking and Refinement of Peptides onto Their Receptors

PubMed Central

Raveh, Barak; London, Nir; Zimmerman, Lior; Schueler-Furman, Ora

2011-01-01

Flexible peptides that fold upon binding to another protein molecule mediate a large number of regulatory interactions in the living cell and may provide highly specific recognition modules. We present Rosetta FlexPepDock ab-initio, a protocol for simultaneous docking and de-novo folding of peptides, starting from an approximate specification of the peptide binding site. Using the Rosetta fragments library and a coarse-grained structural representation of the peptide and the receptor, FlexPepDock ab-initio samples efficiently and simultaneously the space of possible peptide backbone conformations and rigid-body orientations over the receptor surface of a given binding site. The subsequent all-atom refinement of the coarse-grained models includes full side-chain modeling of both the receptor and the peptide, resulting in high-resolution models in which key side-chain interactions are recapitulated. The protocol was applied to a benchmark in which peptides were modeled over receptors in either their bound backbone conformations or in their free, unbound form. Near-native peptide conformations were identified in 18/26 of the bound cases and 7/14 of the unbound cases. The protocol performs well on peptides from various classes of secondary structures, including coiled peptides with unusual turns and kinks. The results presented here significantly extend the scope of state-of-the-art methods for high-resolution peptide modeling, which can now be applied to a wide variety of peptide-protein interactions where no prior information about the peptide backbone conformation is available, enabling detailed structure-based studies and manipulation of those interactions. PMID:21572516

Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements.

PubMed

Zhou, Rui; Maisuradze, Gia G; Suñol, David; Todorovski, Toni; Macias, Maria J; Xiao, Yi; Scheraga, Harold A; Czaplewski, Cezary; Liwo, Adam

2014-12-23

To demonstrate the utility of the coarse-grained united-residue (UNRES) force field to compare experimental and computed kinetic data for folding proteins, we have performed long-time millisecond-timescale canonical Langevin molecular dynamics simulations of the triple β-strand from the Formin binding protein 28 WW domain and six nonnatural variants, using UNRES. The results have been compared with available experimental data in both a qualitative and a quantitative manner. Complexities of the folding pathways, which cannot be determined experimentally, were revealed. The folding mechanisms obtained from the simulated folding kinetics are in agreement with experimental results, with a few discrepancies for which we have accounted. The origins of single- and double-exponential kinetics and their correlations with two- and three-state folding scenarios are shown to be related to the relative barrier heights between the various states. The rate constants obtained from time profiles of the fractions of the native, intermediate, and unfolded structures, and the kinetic equations fitted to them, correlate with the experimental values; however, they are about three orders of magnitude larger than the experimental ones for most of the systems. These differences are in agreement with the timescale extension derived by scaling down the friction of water and averaging out the fast degrees of freedom when passing from all-atom to a coarse-grained representation. Our results indicate that the UNRES force field can provide accurate predictions of folding kinetics of these WW domains, often used as models for the study of the mechanisms of proein folding.

Biophysical and structural considerations for protein sequence evolution

PubMed Central

2011-01-01

Background Protein sequence evolution is constrained by the biophysics of folding and function, causing interdependence between interacting sites in the sequence. However, current site-independent models of sequence evolutions do not take this into account. Recent attempts to integrate the influence of structure and biophysics into phylogenetic models via statistical/informational approaches have not resulted in expected improvements in model performance. This suggests that further innovations are needed for progress in this field. Results Here we develop a coarse-grained physics-based model of protein folding and binding function, and compare it to a popular informational model. We find that both models violate the assumption of the native sequence being close to a thermodynamic optimum, causing directional selection away from the native state. Sampling and simulation show that the physics-based model is more specific for fold-defining interactions that vary less among residue type. The informational model diffuses further in sequence space with fewer barriers and tends to provide less support for an invariant sites model, although amino acid substitutions are generally conservative. Both approaches produce sequences with natural features like dN/dS < 1 and gamma-distributed rates across sites. Conclusions Simple coarse-grained models of protein folding can describe some natural features of evolving proteins but are currently not accurate enough to use in evolutionary inference. This is partly due to improper packing of the hydrophobic core. We suggest possible improvements on the representation of structure, folding energy, and binding function, as regards both native and non-native conformations, and describe a large number of possible applications for such a model. PMID:22171550

In situ studies on radiation tolerance of nanotwinned Cu

DOE PAGES

Chen, Y.; Li, J.; Yu, K. Y.; ...

2016-03-31

We investigate the radiation response of nanotwinned Cu by using in situ Kr ion irradiation technique inside a transmission electron microscope. In comparison with coarse grained Cu, nanotwinned Cu exhibits smaller defect size and lower defect density. In situ studies also show that twin boundaries effectively remove a large number of defect clusters. The life time of defect clusters in nanotwinned Cu is very different from that in its coarse grained counterpart. This study provides further evidence on twin-boundary enabled radiation tolerance in nanotwinned metals.

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

NASA Astrophysics Data System (ADS)

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.

Mid and Late Devonian arenites deposited by sheet-flood, braided streams and rivers in the northern Barrier Ranges, far western New South Wales, Australia

NASA Astrophysics Data System (ADS)

Neef, G.; Bottrill, R. S.; Cohen, D. R.

1996-05-01

Extensive and well exposed, fine-grained fluvial sandstone and less common pebbly coarse-grained fluvial sandstone of Devonian age, crop out in the northern Barrier Ranges of far west New South Wales, Australia. These strata were deposited largely on low-gradient alluvial fans in a basin and range landscape and contain common sedimentary structures (especially streaming lineations and tabular cross-beds). Around 400 of these sedimentary structures were measured to determine the palaeoflow trends of the sheet floods, streams or rivers which deposited the sandstone. The strata are mapped as the Mid Devonian Coco Range Sandstone and the Late Devonian Nundooka Sandstone, which together are around 2.7 km thick. They were deposited at the western margin of the large Emsian to Early Carboniferous Darling Basin. The Coco Range Sandstone is Emsian to Eifelian in age (based on fragments) of fossil fish) and it is separated from the Frasnian-Famennian (Late Devonian) Nundooka Sandstone by the north-trending Nundooka Creek Fault. The eastern boundary of the Nundooka Sandstone is formed by the Western Boundary Fault. Eastward of this fault is the north-trending and 40 km wide Bancannia Trough, which contains gently folded Late Silurian to Early Carboniferous strata up to 7.5 km thick. Most of the Coco Range Sandstone and all of the Nundooka Sandstone are non-graded, fine and very fine-grained, light brown sub-litharenites which are considered to have been deposited mainly on low-gradient alluvial fans. Sedimentary successions of 1.75 to 5.25 m thickness in the fine-grained arenite usually commence with Sm (massive or slumped) → Sh (laminated arenite) or St (trough cross-beds) → Sp (tabular cross-bedded sandstone). An erosional surface commonly underlies the sedimentary successions and they are interpreted to be the result of deposition from decelerating sheet floods. Units composed of tabular cross-bedded strata several metres thick are rarely channelised and are interpreted to represent deposition within braided streams flowing upon the fans or deposited at the margin of sheet floods. In the Coco Range Sandstone there are two sheet-like coarse pebbly arenite units (The Valley Tank and Copi Dam Members) which together total 200 m in thickness. Unimodal palaeocurrent trends and heavy mineral suites from within the coarse-grained arenite indicate a derivation from the south near Broken Hill. Sedimentary structures within the coarse-grained arenite indicate a Platte River style of deposition upon distal braid plains, whereas local interdigitation of coarse-grained arenite with fine arenite strata shows that deposition was essentially continuous (i.e. the coarse arenite do not overlie unconformities) and the two lithotypes represent interdigitation of alluvial fans and braid plain deposition. The northward progradation of the coarse arenite units was probably due to a sudden retardation of basement downwarping.

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

NASA Astrophysics Data System (ADS)

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.

Microstructures and rheology of a calcite-shale thrust fault

NASA Astrophysics Data System (ADS)

Wells, Rachel K.; Newman, Julie; Wojtal, Steven

2014-08-01

A thin (˜2 cm) layer of extensively sheared fault rock decorates the ˜15 km displacement Copper Creek thrust at an exposure near Knoxville, TN (USA). In these ultrafine-grained (<0.3 μm) fault rocks, interpenetrating calcite grains form an interconnected network around shale clasts. One cm below the fault rock layer, sedimentary laminations in non-penetratively deformed footwall shale are cut by calcite veins, small faults, and stylolites. A 350 μm thick calcite vein separates the fault rocks and footwall shale. The vein is composed of layers of (1) coarse calcite grains (>5 μm) that exhibit a lattice preferred orientation (LPO) with pores at twin-twin and twin-grain boundary intersections, and (2) ultrafine-grained (0.3 μm) calcite that exhibits interpenetrating grain boundaries, four-grain junctions and lacks a LPO. Coarse calcite layers crosscut ultrafine-grained layers indicating intermittent vein formation during shearing. Calcite in the fault rock layer is derived from vein calcite and grain-size reduction of calcite took place by plasticity-induced fracture. The ultrafine-grained calcite deformed primarily by diffusion-accommodated grain boundary sliding and formed an interconnected network around shale clasts within the shear zone. The interconnected network of ultrafine-grained calcite indicates that calcite, not shale, was the weak phase in this fault zone.

Multiscale simulations of PS-SiO2 nanocomposites: from melt to glassy state.

PubMed

Mathioudakis, I G; Vogiatzis, G G; Tzoumanekas, C; Theodorou, D N

2016-09-28

The interaction energetics, molecular packing, entanglement network properties, segmental dynamics, and elastic constants of atactic polystyrene-amorphous silica nanocomposites in the molten and the glassy state are studied via molecular simulations using two interconnected levels of representation: (a) a coarse-grained one, wherein each polystyrene repeat unit is mapped onto a single "superatom" and the silica nanoparticle is viewed as a solid sphere. Equilibration at all length scales at this level is achieved via connectivity-altering Monte Carlo simulations. (b) A united-atom (UA) level, wherein the polymer chains are represented in terms of a united-atom forcefield and the silica nanoparticle is represented in terms of a simplified, fully atomistic model. Initial configurations for UA molecular dynamics (MD) simulations are obtained by reverse mapping well-equilibrated coarse-grained configurations. By analysing microcanonical UA MD trajectories, the polymer density profile is studied and the polymer is found to exhibit layering in the vicinity of the nanoparticle surface. An estimate of the enthalpy of mixing between polymer and nanoparticles, derived from the UA simulations, compares favourably against available experimental values. The dynamical behaviour of polystyrene (in neat and filled melt systems) is characterized in terms of bond orientation and dihedral angle time autocorrelation functions. At low concentration in the molten polymer matrix, silica nanoparticles are found to cause a slight deceleration of the segmental dynamics close to their surface compared to the bulk polymer. Well-equilibrated coarse-grained long-chain configurations are reduced to entanglement networks via topological analysis with the CReTA algorithm, yielding a slightly lower density of entanglements in the filled than in the neat systems. UA melt configurations are glassified by MD cooling. The elastic moduli of the resulting glassy nanocomposites are computed through an analysis of strain fluctuations in the undeformed state and through explicit mechanical deformation by MD, showing a stiffening of the polymer in the presence of nanoparticles. UA simulation results for the elastic constants are compared to continuum micromechanical calculations invoked in homogenization models of the overall mechanical behaviour of heterogeneous materials. They can be interpreted in terms of the presence of an "interphase" of approximate thickness 2 nm around the nanoparticles, with elastic constants intermediate between those of the filler and the matrix.

Coarse-grained model of nanoscale segregation, water diffusion, and proton transport in Nafion membranes

NASA Astrophysics Data System (ADS)

Vishnyakov, Aleksey; Mao, Runfang; Lee, Ming-Tsung; Neimark, Alexander V.

2018-01-01

We present a coarse-grained model of the acid form of Nafion membrane that explicitly includes proton transport. This model is based on a soft-core bead representation of the polymer implemented into the dissipative particle dynamics (DPD) simulation framework. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with water beads. Morse bond formation and breakup artificially mimics the Grotthuss hopping mechanism of proton transport. The proposed DPD model is parameterized to account for the specifics of the conformations and flexibility of the Nafion backbone and sidechains; it treats electrostatic interactions in the smeared charge approximation. The simulation results qualitatively, and in many respects quantitatively, predict the specifics of nanoscale segregation in the hydrated Nafion membrane into hydrophobic and hydrophilic subphases, water diffusion, and proton mobility. As the hydration level increases, the hydrophilic subphase exhibits a percolation transition from a collection of isolated water clusters to a 3D network of pores filled with water embedded in the hydrophobic matrix. The segregated morphology is characterized in terms of the pore size distribution with the average size growing with hydration from ˜1 to ˜4 nm. Comparison of the predicted water diffusivity with the experimental data taken from different sources shows good agreement at high and moderate hydration and substantial deviation at low hydration, around and below the percolation threshold. This discrepancy is attributed to the dynamic percolation effects of formation and rupture of merging bridges between the water clusters, which become progressively important at low hydration, when the coarse-grained model is unable to mimic the fine structure of water network that includes singe molecule bridges. Selected simulations of water diffusion are performed for the alkali metal substituted membrane which demonstrate the effects of the counter-ions on membrane self-assembly and transport. The hydration dependence of the proton diffusivity reproduces semi-qualitatively the trend of the diverse experimental data, showing a sharp decrease around the percolation threshold. Overall, the proposed model opens up an opportunity to study self-assembly and water and proton transport in polyelectrolytes using computationally efficient DPD simulations, and, with further refinement, it may become a practical tool for theory informed design and optimization of perm-selective and ion-conducting membranes with improved properties.

46 CFR 148.315 - Sulfur.

Code of Federal Regulations, 2011 CFR

2011-10-01

... lump or coarse grain powder sulfur only. Fine-grained powder (“flowers of sulfur”) may not be... completed, sulfur dust must be removed from the vessel's decks, bulkheads, and overheads. Cargo residues and...

46 CFR 148.315 - Sulfur.

Code of Federal Regulations, 2013 CFR

2013-10-01

... lump or coarse grain powder sulfur only. Fine-grained powder (“flowers of sulfur”) may not be... completed, sulfur dust must be removed from the vessel's decks, bulkheads, and overheads. Cargo residues and...

46 CFR 148.315 - Sulfur.

Code of Federal Regulations, 2012 CFR

2012-10-01

... lump or coarse grain powder sulfur only. Fine-grained powder (“flowers of sulfur”) may not be... completed, sulfur dust must be removed from the vessel's decks, bulkheads, and overheads. Cargo residues and...

46 CFR 148.315 - Sulfur.

Code of Federal Regulations, 2014 CFR

2014-10-01

... lump or coarse grain powder sulfur only. Fine-grained powder (“flowers of sulfur”) may not be... completed, sulfur dust must be removed from the vessel's decks, bulkheads, and overheads. Cargo residues and...

Generalized quantum theory of recollapsing homogeneous cosmologies

NASA Astrophysics Data System (ADS)

Craig, David; Hartle, James B.

2004-06-01

A sum-over-histories generalized quantum theory is developed for homogeneous minisuperspace type A Bianchi cosmological models, focusing on the particular example of the classically recollapsing Bianchi type-IX universe. The decoherence functional for such universes is exhibited. We show how the probabilities of decoherent sets of alternative, coarse-grained histories of these model universes can be calculated. We consider in particular the probabilities for classical evolution defined by a suitable coarse graining. For a restricted class of initial conditions and coarse grainings we exhibit the approximate decoherence of alternative histories in which the universe behaves classically and those in which it does not. For these situations we show that the probability is near unity for the universe to recontract classically if it expands classically. We also determine the relative probabilities of quasiclassical trajectories for initial states of WKB form, recovering for such states a precise form of the familiar heuristic “JṡdΣ” rule of quantum cosmology, as well as a generalization of this rule to generic initial states.

Packing of sidechains in low-resolution models for proteins.

PubMed

Keskin, O; Bahar, I

1998-01-01

Atomic level rotamer libraries for sidechains in proteins have been proposed by several groups. Conformations of side groups in coarse-grained models, on the other hand, have not yet been analyzed, although low resolution approaches are the only efficient way to explore global structural features. A residue-specific backbone-dependent library for sidechain isomers, compatible with a coarse-grained model, is proposed. The isomeric states are utilized in packing sidechains of known backbone structures. Sidechain positions are predicted with a root-mean-square deviation (r.m.s.d.) of 2.40 A with respect to crystal structure for 50 test proteins. The rmsd for core residues is 1.60 A and decreases to 1.35 A when conformational correlations and directional effects in inter-residue couplings are considered. An automated method for assigning sidechain positions in coarse-grained model proteins is proposed and made available on the internet; the method accounts satisfactorily for sidechain packing, particularly in the core.

The relative entropy is fundamental to adaptive resolution simulations

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

Kreis, Karsten; Graduate School Materials Science in Mainz, Staudingerweg 9, 55128 Mainz; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de

Adaptive resolution techniques are powerful methods for the efficient simulation of soft matter systems in which they simultaneously employ atomistic and coarse-grained (CG) force fields. In such simulations, two regions with different resolutions are coupled with each other via a hybrid transition region, and particles change their description on the fly when crossing this boundary. Here we show that the relative entropy, which provides a fundamental basis for many approaches in systematic coarse-graining, is also an effective instrument for the understanding of adaptive resolution simulation methodologies. We demonstrate that the use of coarse-grained potentials which minimize the relative entropy withmore » respect to the atomistic system can help achieve a smoother transition between the different regions within the adaptive setup. Furthermore, we derive a quantitative relation between the width of the hybrid region and the seamlessness of the coupling. Our results do not only shed light on the what and how of adaptive resolution techniques but will also help setting up such simulations in an optimal manner.« less

The relative entropy is fundamental to adaptive resolution simulations

NASA Astrophysics Data System (ADS)

Kreis, Karsten; Potestio, Raffaello

2016-07-01

Adaptive resolution techniques are powerful methods for the efficient simulation of soft matter systems in which they simultaneously employ atomistic and coarse-grained (CG) force fields. In such simulations, two regions with different resolutions are coupled with each other via a hybrid transition region, and particles change their description on the fly when crossing this boundary. Here we show that the relative entropy, which provides a fundamental basis for many approaches in systematic coarse-graining, is also an effective instrument for the understanding of adaptive resolution simulation methodologies. We demonstrate that the use of coarse-grained potentials which minimize the relative entropy with respect to the atomistic system can help achieve a smoother transition between the different regions within the adaptive setup. Furthermore, we derive a quantitative relation between the width of the hybrid region and the seamlessness of the coupling. Our results do not only shed light on the what and how of adaptive resolution techniques but will also help setting up such simulations in an optimal manner.

Balancing energy and entropy: A minimalist model for the characterization of protein folding landscapes

PubMed Central

Das, Payel; Matysiak, Silvina; Clementi, Cecilia

2005-01-01

Coarse-grained models have been extremely valuable in promoting our understanding of protein folding. However, the quantitative accuracy of existing simplified models is strongly hindered either from the complete removal of frustration (as in the widely used Gō-like models) or from the compromise with the minimal frustration principle and/or realistic protein geometry (as in the simple on-lattice models). We present a coarse-grained model that “naturally” incorporates sequence details and energetic frustration into an overall minimally frustrated folding landscape. The model is coupled with an optimization procedure to design the parameters of the protein Hamiltonian to fold into a desired native structure. The application to the study of src-Src homology 3 domain shows that this coarse-grained model contains the main physical-chemical ingredients that are responsible for shaping the folding landscape of this protein. The results illustrate the importance of nonnative interactions and energetic heterogeneity for a quantitative characterization of folding mechanisms. PMID:16006532

A coarse grain model for protein-surface interactions

NASA Astrophysics Data System (ADS)

Wei, Shuai; Knotts, Thomas A.

2013-09-01

The interaction of proteins with surfaces is important in numerous applications in many fields—such as biotechnology, proteomics, sensors, and medicine—but fundamental understanding of how protein stability and structure are affected by surfaces remains incomplete. Over the last several years, molecular simulation using coarse grain models has yielded significant insights, but the formalisms used to represent the surface interactions have been rudimentary. We present a new model for protein surface interactions that incorporates the chemical specificity of both the surface and the residues comprising the protein in the context of a one-bead-per-residue, coarse grain approach that maintains computational efficiency. The model is parameterized against experimental adsorption energies for multiple model peptides on different types of surfaces. The validity of the model is established by its ability to quantitatively and qualitatively predict the free energy of adsorption and structural changes for multiple biologically-relevant proteins on different surfaces. The validation, done with proteins not used in parameterization, shows that the model produces remarkable agreement between simulation and experiment.

Development of Simultaneous Corrosion Barrier and Optimized Microstructure in FeCrAl Heat-Resistant Alloy for Energy Applications. Part II: The Optimized Creep-Resistant Microstructure

NASA Astrophysics Data System (ADS)

Pimentel, G.; Aranda, M. M.; Chao, J.; González-Carrasco, J. L.; Capdevila, C.

2015-09-01

The first part of this two-part study reported the possibility of simultaneously generating a dense, self-healing α-alumina layer by thermal oxidation and a coarse-grained microstructure with a potential goodness for high-temperature creep resistance in a FeCrAl oxide dispersion-strengthened ferritic alloy that was cold deformed after hot rolling and extrusion. In this second part, the factors affecting the formation of the coarse-grained microstructure such as strain gradients induced during the rolling process are analyzed. It is concluded that larger strain gradients lead to more refined and more isotropic grain structures.

Influence of Grain Size Distribution on the Mechanical Behavior of Light Alloys in Wide Range of Strain Rates

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir A.; Skripnyak, Natalia V.; Skripnyak, Evgeniya G.; Skripnyak, Vladimir V.

2015-06-01

Inelastic deformation and damage at the mesoscale level of ultrafine grained (UFG) Al 1560 aluminum and Ma2-1 magnesium alloys with distribution of grain size were investigated in wide loading conditions by experimental and computer simulation methods. The computational multiscale models of representative volume element (RVE) with the unimodal and bimodal grain size distributions were developed using the data of structure researches aluminum and magnesium UFG alloys. The critical fracture stress of UFG alloys on mesoscale level depends on relative volumes of coarse grains. Microcracks nucleation at quasi-static and dynamic loading is associated with strain localization in UFG partial volumes with bimodal grain size distribution. Microcracks arise in the vicinity of coarse and ultrafine grains boundaries. It is revealed that the occurrence of bimodal grain size distributions causes the increasing of UFG alloys ductility, but decreasing of the tensile strength. The increasing of fine precipitations concentration not only causes the hardening but increasing of ductility of UFG alloys with bimodal grain size distribution. This research carried out in 2014-2015 was supported by grant from ``The Tomsk State University Academic D.I. Mendeleev Fund Program''.

Effect of Bimodal Grain Size Distribution on Scatter in Toughness

NASA Astrophysics Data System (ADS)

Chakrabarti, Debalay; Strangwood, Martin; Davis, Claire

2009-04-01

Blunt-notch tests were performed at -160 °C to investigate the effect of a bimodal ferrite grain size distribution in steel on cleavage fracture toughness, by comparing local fracture stress values for heat-treated microstructures with uniformly fine, uniformly coarse, and bimodal grain structures. An analysis of fracture stress values indicates that bimodality can have a significant effect on toughness by generating high scatter in the fracture test results. Local cleavage fracture values were related to grain size distributions and it was shown that the largest grains in the microstructure, with an area percent greater than approximately 4 pct, gave rise to cleavage initiation. In the case of the bimodal grain size distribution, the large grains from both the “fine grain” and “coarse grain” population initiate cleavage; this spread in grain size values resulted in higher scatter in the fracture stress than in the unimodal distributions. The notch-bend test results have been used to explain the difference in scatter in the Charpy energies for the unimodal and bimodal ferrite grain size distributions of thermomechanically controlled rolled (TMCR) steel, in which the bimodal distribution showed higher scatter in the Charpy impact transition (IT) region.

Cellular response of preosteoblasts to nanograined/ultrafine-grained structures.

PubMed

Misra, R D K; Thein-Han, W W; Pesacreta, T C; Hasenstein, K H; Somani, M C; Karjalainen, L P

2009-06-01

Metallic materials with submicron- to nanometer-sized grains provide surfaces that are different from conventional polycrystalline materials because of the large proportion of grain boundaries with high free energy. In the study described here, the combination of cellular and molecular biology, materials science and engineering advances our understanding of cell-substrate interactions, especially the cellular activity between preosteoblasts and nanostructured metallic surfaces. Experiments on the effect of nano-/ultrafine grains have shown that cell attachment, proliferation, viability, morphology and spread are favorably modulated and significantly different from conventional coarse-grained structures. Additionally, immunofluorescence studies demonstrated stronger vinculin signals associated with actin stress fibers in the outer regions of the cells and cellular extensions on nanograined/ultrafine-grained substrate. These observations suggest enhanced cell-substrate interaction and activity. The differences in the cellular response on nanograined/ultrafine-grained and coarse-grained substrates are attributed to grain size and degree of hydrophilicity. The outcomes of the study are expected to reduce challenges to engineer bulk nanostructured materials with specific physical and surface properties for medical devices with improved cellular attachment and response. The data lay the foundation for a new branch of nanostructured materials for biomedical applications.

Introduction of a Classical Level in Quantum Theory

NASA Astrophysics Data System (ADS)

Prosperi, G. M.

2016-11-01

In an old paper of our group in Milano a formalism was introduced for the continuous monitoring of a system during a certain interval of time in the framework of a somewhat generalized approach to quantum mechanics (QM). The outcome was a distribution of probability on the space of all the possible continuous histories of a set of quantities to be considered as a kind of coarse grained approximation to some ordinary quantum observables commuting or not. In fact the main aim was the introduction of a classical level in the context of QM, treating formally a set of basic quantities, to be considered as beables in the sense of Bell, as continuously taken under observation. However the effect of such assumption was a permanent modification of the Liouville-von Neumann equation for the statistical operator by the introduction of a dissipative term which is in conflict with basic conservation rules in all reasonable models we had considered. Difficulties were even encountered for a relativistic extension of the formalism. In this paper I propose a modified version of the original formalism which seems to overcome both difficulties. First I study the simple models of an harmonic oscillator and a free scalar field in which a coarse grain position and a coarse grained field respectively are treated as beables. Then I consider the more realistic case of spinor electrodynamics in which only certain coarse grained electric and magnetic fields are introduced as classical variables and no matter related quantities.

Optimization of Analytical Potentials for Coarse-Grained Biopolymer Models.

PubMed

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

2016-08-25

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

Microstructural effects on the room and elevated temperature low cycle fatigue behavior of Waspaloy. M.S. Thesis Final Report

NASA Technical Reports Server (NTRS)

Lerch, B. A.

1982-01-01

Longitudinal specimens of Waspaloy containing either coarse grains with small gamma or fine grains with large gamma were tested in air at a frequency of 0.33 Hz or 0.50 Hz. The coarse grained structures exhibited planar slip on (III) planes and precipitate shearing at all temperatures. Cracks initiated by a Stage 1 mechanism and propagated by a striation forming mechanism. At 700 C and 800 C, cleavage and intergranular cracking were observed. Testing at 500 C, 700 C, and 800 C caused precipitation of grain boundary carbides. At 700 C, carbides precipitated on slip bands. The fine grained structures exhibited planar slip on (111) planes. Dislocations looped the large gamma precipitates. This structure led to stress saturation and propagation was observed. Increasing temperatures resulted in increased specimen oxidation for both heat treatments. Slip band and grain boundary oxidation were observed. At 800 C, oxidized grain boundaries were cracked by intersecting slip bands which resulted in intergranular failure. The fine specimens had crack initiation later in the fatigue life, but with more rapid propagation crack propagation.

MAHLI at the Rocknest sand shadow: Science and science-enabling activities

NASA Astrophysics Data System (ADS)

Minitti, M. E.; Kah, L. C.; Yingst, R. A.; Edgett, K. S.; Anderson, R. C.; Beegle, L. W.; Carsten, J. L.; Deen, R. G.; Goetz, W.; Hardgrove, C.; Harker, D. E.; Herkenhoff, K. E.; Hurowitz, J. A.; Jandura, L.; Kennedy, M. R.; Kocurek, G.; Krezoski, G. M.; Kuhn, S. R.; Limonadi, D.; Lipkaman, L.; Madsen, M. B.; Olson, T. S.; Robinson, M. L.; Rowland, S. K.; Rubin, D. M.; Seybold, C.; Schieber, J.; Schmidt, M.; Sumner, D. Y.; Tompkins, V. V.; Van Beek, J. K.; Van Beek, T.

2013-11-01

Martian solar days 57-100, the Mars Science Laboratory Curiosity rover acquired and processed a solid (sediment) sample and analyzed its mineralogy and geochemistry with the Chemistry and Mineralogy and Sample Analysis at Mars instruments. An aeolian deposit—herein referred to as the Rocknest sand shadow—was inferred to represent a global average soil composition and selected for study to facilitate integration of analytical results with observations from earlier missions. During first-time activities, the Mars Hand Lens Imager (MAHLI) was used to support both science and engineering activities related to sample assessment, collection, and delivery. Here we report on MAHLI activities that directly supported sample analysis and provide MAHLI observations regarding the grain-scale characteristics of the Rocknest sand shadow. MAHLI imaging confirms that the Rocknest sand shadow is one of a family of bimodal aeolian accumulations on Mars—similar to the coarse-grained ripples interrogated by the Mars Exploration Rovers Spirit and Opportunity—in which a surface veneer of coarse-grained sediment stabilizes predominantly fine-grained sediment of the deposit interior. The similarity in grain size distribution of these geographically disparate deposits support the widespread occurrence of bimodal aeolian transport on Mars. We suggest that preservation of bimodal aeolian deposits may be characteristic of regions of active deflation, where winnowing of the fine-sediment fraction results in a relatively low sediment load and a preferential increase in the coarse-grained fraction of the sediment load. The compositional similarity of Martian aeolian deposits supports the potential for global redistribution of fine-grained components, combined with potential local contributions.

Environmental factors controlling the seasonal variability in particle size distribution of modern Saharan dust deposited off Cape Blanc

NASA Astrophysics Data System (ADS)

Friese, Carmen A.; van der Does, Michèlle; Merkel, Ute; Iversen, Morten H.; Fischer, Gerhard; Stuut, Jan-Berend W.

2016-09-01

The particle sizes of Saharan dust in marine sediment core records have been used frequently as a proxy for trade-wind speed. However, there are still large uncertainties with respect to the seasonality of the particle sizes of deposited Saharan dust off northwestern Africa and the factors influencing this seasonality. We investigated a three-year time-series of grain-size data from two sediment-trap moorings off Cape Blanc, Mauritania and compared them to observed wind-speed and precipitation as well as satellite images. Our results indicate a clear seasonality in the grain-size distributions: during summer the modal grain sizes were generally larger and the sorting was generally less pronounced compared to the winter season. Gravitational settling was the major deposition process during winter. We conclude that the following two mechanisms control the modal grain size of the collected dust during summer: (1) wet deposition causes increased deposition fluxes resulting in coarser modal grain sizes and (2) the development of cold fronts favors the emission and transport of coarse particles off Cape Blanc. Individual dust-storm events throughout the year could be recognized in the traps as anomalously coarse-grained samples. During winter and spring, intense cyclonic dust-storm events in the dust-source region explained the enhanced emission and transport of a larger component of coarse particles off Cape Blanc. The outcome of our study provides important implications for climate modellers and paleo-climatologists.

Jaccard distance based weighted sparse representation for coarse-to-fine plant species recognition.

PubMed

Zhang, Shanwen; Wu, Xiaowei; You, Zhuhong

2017-01-01

Leaf based plant species recognition plays an important role in ecological protection, however its application to large and modern leaf databases has been a long-standing obstacle due to the computational cost and feasibility. Recognizing such limitations, we propose a Jaccard distance based sparse representation (JDSR) method which adopts a two-stage, coarse to fine strategy for plant species recognition. In the first stage, we use the Jaccard distance between the test sample and each training sample to coarsely determine the candidate classes of the test sample. The second stage includes a Jaccard distance based weighted sparse representation based classification(WSRC), which aims to approximately represent the test sample in the training space, and classify it by the approximation residuals. Since the training model of our JDSR method involves much fewer but more informative representatives, this method is expected to overcome the limitation of high computational and memory costs in traditional sparse representation based classification. Comparative experimental results on a public leaf image database demonstrate that the proposed method outperforms other existing feature extraction and SRC based plant recognition methods in terms of both accuracy and computational speed.

Modeling cellular compartmentation in one-carbon metabolism

PubMed Central

Scotti, Marco; Stella, Lorenzo; Shearer, Emily J.; Stover, Patrick J.

2015-01-01

Folate-mediated one-carbon metabolism (FOCM) is associated with risk for numerous pathological states including birth defects, cancers, and chronic diseases. Although the enzymes that constitute the biological pathways have been well described and their interdependency through the shared use of folate cofactors appreciated, the biological mechanisms underlying disease etiologies remain elusive. The FOCM network is highly sensitive to nutritional status of several B-vitamins and numerous penetrant gene variants that alter network outputs, but current computational approaches do not fully capture the dynamics and stochastic noise of the system. Combining the stochastic approach with a rule-based representation will help model the intrinsic noise displayed by FOCM, address the limited flexibility of standard simulation methods for coarse-graining the FOCM-associated biochemical processes, and manage the combinatorial complexity emerging from reactions within FOCM that would otherwise be intractable. PMID:23408533

CHARMM-GUI PDB manipulator for advanced modeling and simulations of proteins containing nonstandard residues.

PubMed

Jo, Sunhwan; Cheng, Xi; Islam, Shahidul M; Huang, Lei; Rui, Huan; Zhu, Allen; Lee, Hui Sun; Qi, Yifei; Han, Wei; Vanommeslaeghe, Kenno; MacKerell, Alexander D; Roux, Benoît; Im, Wonpil

2014-01-01

CHARMM-GUI, http://www.charmm-gui.org, is a web-based graphical user interface to prepare molecular simulation systems and input files to facilitate the usage of common and advanced simulation techniques. Since it is originally developed in 2006, CHARMM-GUI has been widely adopted for various purposes and now contains a number of different modules designed to setup a broad range of simulations including free energy calculation and large-scale coarse-grained representation. Here, we describe functionalities that have recently been integrated into CHARMM-GUI PDB Manipulator, such as ligand force field generation, incorporation of methanethiosulfonate spin labels and chemical modifiers, and substitution of amino acids with unnatural amino acids. These new features are expected to be useful in advanced biomolecular modeling and simulation of proteins. © 2014 Elsevier Inc. All rights reserved.

Decoherence and dissipation for a quantum system coupled to a local environment

NASA Technical Reports Server (NTRS)

Gallis, Michael R.

1994-01-01

Decoherence and dissipation in quantum systems has been studied extensively in the context of Quantum Brownian Motion. Effective decoherence in coarse grained quantum systems has been a central issue in recent efforts by Zurek and by Hartle and Gell-Mann to address the Quantum Measurement Problem. Although these models can yield very general classical phenomenology, they are incapable of reproducing relevant characteristics expected of a local environment on a quantum system, such as the characteristic dependence of decoherence on environment spatial correlations. I discuss the characteristics of Quantum Brownian Motion in a local environment by examining aspects of first principle calculations and by the construction of phenomenological models. Effective quantum Langevin equations and master equations are presented in a variety of representations. Comparisons are made with standard results such as the Caldeira-Leggett master equation.

Statistical mechanics of self-driven Carnot cycles.

PubMed

Smith, E

1999-10-01

The spontaneous generation and finite-amplitude saturation of sound, in a traveling-wave thermoacoustic engine, are derived as properties of a second-order phase transition. It has previously been argued that this dynamical phase transition, called "onset," has an equivalent equilibrium representation, but the saturation mechanism and scaling were not computed. In this work, the sound modes implementing the engine cycle are coarse-grained and statistically averaged, in a partition function derived from microscopic dynamics on criteria of scale invariance. Self-amplification performed by the engine cycle is introduced through higher-order modal interactions. Stationary points and fluctuations of the resulting phenomenological Lagrangian are analyzed and related to background dynamical currents. The scaling of the stable sound amplitude near the critical point is derived and shown to arise universally from the interaction of finite-temperature disorder, with the order induced by self-amplification.

Ultrafine-grained titanium for medical implants

DOEpatents

Zhu, Yuntian T.; Lowe, Terry C.; Valiev, Ruslan Z.; Stolyarov, Vladimir V.; Latysh, Vladimir V.; Raab, Georgy J.

2002-01-01

We disclose ultrafine-grained titanium. A coarse-grained titanium billet is subjected to multiple extrusions through a preheated equal channel angular extrusion (ECAE) die, with billet rotation between subsequent extrusions. The resulting billet is cold processed by cold rolling and/or cold extrusion, with optional annealing. The resulting ultrafine-grained titanium has greatly improved mechanical properties and is used to make medical implants.

Reservoir sedimentology of the Big Injun sandstone in Granny Creek field, West Virginia

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

Zou, Xiangdong; Donaldson, K.; Donaldson, A.C.

1992-01-01

Big Injun sandstones of Granny Creek oil field (WV) are interpreted as fluvial-deltaic deposits from core and geophysical log data. The reservoir consists of two distinctive lithologies throughout the field; fine-grained sandstones overlain by pebbly and coarse-grained sandstones. Lower fine-grained sandstones were deposited in westward prograding river-mouth bars, where distal, marine-dominant proximal, and fluvial-dominant proximal bar subfacies are recognized. Principal pay is marine-influenced proximal bar, where porosity ranges from 13 to 23% and permeability, up to 24 md. Thin marine transgressive shales and their laterally equivalent low-permeability sandstones bound time-rock sequences generally less than 10 meters thick. Where field mapped,more » width of prograding bar sequence is approximately 2.7 km (dip trend), measured from truncated eastern edge (pre-coarse-grained member erosional surface) to distal western margin. Dip-trending elongate lobes occur within marine-influenced proximal mouth-bar area, representing thickest part of tidally influenced preserved bar. Upper coarse-grained part of reservoir consists of pebbly sandstones of channel fill from bedload streams. Laterally persistent low permeability cemented interval in lower part commonly caps underlying pay zone and probably serves as seal to vertical oil migration. Southwest paleoflow trends based on thickness maps of unit portent emergence of West Virginia dome, which influences erosion patterns of pre-Greenbrier unconformity for this combination oil trap.« less

The effective colloid interaction in the Asakura-Oosawa model. Assessment of non-pairwise terms from the virial expansion.

PubMed

Santos, Andrés; López de Haro, Mariano; Fiumara, Giacomo; Saija, Franz

2015-06-14

The relevance of neglecting three- and four-body interactions in the coarse-grained version of the Asakura-Oosawa model is examined. A mapping between the first few virial coefficients of the binary nonadditive hard-sphere mixture representative of this model and those arising from the coarse-grained (pairwise) depletion potential approximation allows for a quantitative evaluation of the effect of such interactions. This turns out to be especially important for large size ratios and large reservoir polymer packing fractions.

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

Enciso, Marta, E-mail: m.enciso@latrobe.edu.au; Schütte, Christof, E-mail: schuette@zib.de; Zuse Institute Berlin, Berlin

We employ a recently developed coarse-grained model for peptides and proteins where the effect of pH is automatically included. We explore the effect of pH in the aggregation process of the amyloidogenic peptide KTVIIE and two related sequences, using three different pH environments. Simulations using large systems (24 peptides chains per box) allow us to describe the formation of realistic peptide aggregates. We evaluate the thermodynamic and kinetic implications of changes in sequence and pH upon peptide aggregation, and we discuss how a minimalistic coarse-grained model can account for these details.

Extrapolation to Nonequilibrium from Coarse-Grained Response Theory

NASA Astrophysics Data System (ADS)

Basu, Urna; Helden, Laurent; Krüger, Matthias

2018-05-01

Nonlinear response theory, in contrast to linear cases, involves (dynamical) details, and this makes application to many-body systems challenging. From the microscopic starting point we obtain an exact response theory for a small number of coarse-grained degrees of freedom. With it, an extrapolation scheme uses near-equilibrium measurements to predict far-from-equilibrium properties (here, second order responses). Because it does not involve system details, this approach can be applied to many-body systems. It is illustrated in a four-state model and in the near critical Ising model.

Structural Changes in Lipid Vesicles Generated by the Shock Blast Waves: Coarse-Grained Molecular Dynamics Simulation

DTIC Science & Technology

2013-11-01

duration, or shock-pulse shape. Used in this computational study is a coarse-grained model of the lipid vesicle as a simplified model of a cell...Figures iv List of Tables iv 1. Introduction 1 2. Model and Methods 3 3. Results and Discussion 6 3.1 Simulation of the Blast Waves with Low Peak...realistic detail but to focus on a simple model of the major constituent of a cell membrane, the phospholipid bilayer. In this work, we studied the

A Bayesian framework for adaptive selection, calibration, and validation of coarse-grained models of atomistic systems

NASA Astrophysics Data System (ADS)

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.

Encoding of Natural Sounds at Multiple Spectral and Temporal Resolutions in the Human Auditory Cortex

PubMed Central

Santoro, Roberta; Moerel, Michelle; De Martino, Federico; Goebel, Rainer; Ugurbil, Kamil; Yacoub, Essa; Formisano, Elia

2014-01-01

Functional neuroimaging research provides detailed observations of the response patterns that natural sounds (e.g. human voices and speech, animal cries, environmental sounds) evoke in the human brain. The computational and representational mechanisms underlying these observations, however, remain largely unknown. Here we combine high spatial resolution (3 and 7 Tesla) functional magnetic resonance imaging (fMRI) with computational modeling to reveal how natural sounds are represented in the human brain. We compare competing models of sound representations and select the model that most accurately predicts fMRI response patterns to natural sounds. Our results show that the cortical encoding of natural sounds entails the formation of multiple representations of sound spectrograms with different degrees of spectral and temporal resolution. The cortex derives these multi-resolution representations through frequency-specific neural processing channels and through the combined analysis of the spectral and temporal modulations in the spectrogram. Furthermore, our findings suggest that a spectral-temporal resolution trade-off may govern the modulation tuning of neuronal populations throughout the auditory cortex. Specifically, our fMRI results suggest that neuronal populations in posterior/dorsal auditory regions preferably encode coarse spectral information with high temporal precision. Vice-versa, neuronal populations in anterior/ventral auditory regions preferably encode fine-grained spectral information with low temporal precision. We propose that such a multi-resolution analysis may be crucially relevant for flexible and behaviorally-relevant sound processing and may constitute one of the computational underpinnings of functional specialization in auditory cortex. PMID:24391486

Effects of microstructural variation on Charpy impact properties in heavy-section Mn-Mo-Ni low alloy steel for reactor pressure vessel

NASA Astrophysics Data System (ADS)

Hong, Seokmin; Song, Jaemin; Kim, Min-Chul; Choi, Kwon-Jae; Lee, Bong-Sang

2016-03-01

The effects of microstructural changes in heavy-section Mn-Mo-Ni low alloy steel on Charpy impact properties were investigated using a 210 mm thick reactor pressure vessel. Specimens were sampled from 5 different positions at intervals of 1/4 thickness from the inner surface to the outer surface. A detailed microstructural analysis of impact-fractured specimens showed that coarse carbides along the lath boundaries acted as fracture initiation sites, and cleavage cracks deviated at prior-austenite grain boundaries and bainite lath boundaries. Upper shelf energy was higher and energy transition temperature was lower at the surface positon, where fine bainitic microstructure with homogeneously distributed fine carbides were present. Toward the center, coarse upper bainite and precipitation of coarse inter-lath carbides were observed, which deteriorated impact properties. At the 1/4T position, the Charpy impact properties were worse than those at other positions owing to the combination of elongated-coarse inter-lath carbides and large effective grain size.

Plutonium isotopes offer an alternative approach to establishing chronological profiles in coarse sediments

NASA Astrophysics Data System (ADS)

Pondell, C.; Kuehl, S. A.; Canuel, E. A.

2016-12-01

There are several methodologies used to determine chronologies for sediments deposited within the past 100 years, including 210Pb and 137Cs radioisotopes and organic and inorganic contaminants. These techniques are quite effective in fine sediments, which generally have a high affinity for metals and organic compounds. However, the application of these chronological tools becomes limited in systems where coarse sediments accumulate. Englebright Lake is an impoundment in northern California where sediment accumulation is characterized by a combination of fine and coarse sediments. This combination of sediment grain size complicated chronological analysis using the more traditional 137Cs chronological approach. This study established a chronology of these sediments using 239+240Pu isotopes. While most of the 249+240Pu activity was measured in the fine grain size fraction (<63 microns), up to 25% of the plutonium activity was detected in the coarse size fractions of sediments from Englebright Lake. Profiles of 239+240Pu were similar to available 137Cs profiles, verifying the application of plutonium isotopes for determining sediment chronologies and expanding the established geochronology for Englebright Lake sediments. This study of sediment accumulation in Englebright Lake demonstrates the application of plutonium isotopes in establishing chronologies in coarse sediments and highlights the potential for plutonium to offer new insights into patterns of coarse sediment accumulation.

Evacuation simulation using Hybrid Space Discretisation and Application to Large Underground Rail Tunnel Station

NASA Astrophysics Data System (ADS)

Chooramun, N.; Lawrence, P. J.; Galea, E. R.

2017-08-01

In all evacuation simulation tools, the space through which agents navigate and interact is represented by one the following methods, namely Coarse regions, Fine nodes and Continuous regions. Each of the spatial representation methods has its benefits and limitations. For instance, the Coarse approach allows simulations to be processed very rapidly, but is unable to represent the interactions of the agents from an individual perspective; the Continuous approach provides a detailed representation of agent movement and interaction but suffers from relatively poor computational performance. The Fine nodal approach presents a compromise between the Continuous and Coarse approaches such that it allows agent interaction to be modelled while providing good computational performance. Our approach for representing space in an evacuation simulation tool differs such that it allows evacuation simulations to be run using a combination of Coarse regions, Fine nodes and Continuous regions. This approach, which we call Hybrid Spatial Discretisation (HSD), is implemented within the buildingEXODUS evacuation simulation software. The HSD incorporates the benefits of each of the spatial representation methods whilst providing an optimal environment for representing agent movement and interaction. In this work, we demonstrate the effectiveness of the HSD through its application to a moderately large case comprising of an underground rail tunnel station with a population of 2,000 agents.

Coarse-Scale Biases for Spirals and Orientation in Human Visual Cortex

PubMed Central

Heeger, David J.

2013-01-01

Multivariate decoding analyses are widely applied to functional magnetic resonance imaging (fMRI) data, but there is controversy over their interpretation. Orientation decoding in primary visual cortex (V1) reflects coarse-scale biases, including an over-representation of radial orientations. But fMRI responses to clockwise and counter-clockwise spirals can also be decoded. Because these stimuli are matched for radial orientation, while differing in local orientation, it has been argued that fine-scale columnar selectivity for orientation contributes to orientation decoding. We measured fMRI responses in human V1 to both oriented gratings and spirals. Responses to oriented gratings exhibited a complex topography, including a radial bias that was most pronounced in the peripheral representation, and a near-vertical bias that was most pronounced near the foveal representation. Responses to clockwise and counter-clockwise spirals also exhibited coarse-scale organization, at the scale of entire visual quadrants. The preference of each voxel for clockwise or counter-clockwise spirals was predicted from the preferences of that voxel for orientation and spatial position (i.e., within the retinotopic map). Our results demonstrate a bias for local stimulus orientation that has a coarse spatial scale, is robust across stimulus classes (spirals and gratings), and suffices to explain decoding from fMRI responses in V1. PMID:24336733

The theory of granular packings for coarse soils

NASA Astrophysics Data System (ADS)

Yanqui, Calixtro

2013-06-01

Coarse soils are substances made of grains of different shape, size and orientation. In this paper, new massive-measurable grain indexes are defined to develop a simple and systematic theory for the ideal packing of grains. First, a linear relationship between an assemblage of monodisperse spheres and an assemblage of polydisperse grains is deduced. Then, a general formula for the porosity of linearly ordered packings of spheres in contact is settled down by the appropriated choosing of eight neighboring spheres located at the vertices of the unit parallelepiped. The porosity of axisymmetric packings of grains, related to sand piles and axisymmetric compression tests, is proposed to be determined averaging the respective linear parameters. Since they can be tested experimentally, porosities of the densest state and the loosest state of a granular soil can be used to verify the accuracy of the present theory. Diagrams for these extreme quantities show a good agreement between the theoretical lines and the experimental data, no matter the dependency on the protocols and mineral composition.

Fabrication of MEMS components using ultrafine-grained aluminium alloys

NASA Astrophysics Data System (ADS)

Qiao, Xiao Guang; Gao, Nong; Moktadir, Zakaria; Kraft, Michael; Starink, Marco J.

2010-04-01

A novel process for the fabrication of a microelectromechanical systems (MEMS) metallic component with features smaller than 10 µm and high thermal conductivity was investigated. This may be applied to new or improved microscale components, such as (micro-) heat exchangers. In the first stage of processing, equal channel angular pressing (ECAP) was employed to refine the grain size of commercial purity aluminium (Al-1050) to the ultrafine-grained (UFG) material. Embossing was conducted using a micro silicon mould fabricated by deep reactive ion etching (DRIE). Both cold embossing and hot embossing were performed on the coarse-grained and UFG Al-1050. Cold embossing on UFG Al-1050 led to a partially transferred pattern from the micro silicon mould and high failure rate of the mould. Hot embossing on UFG Al-1050 provided a smooth embossed surface with a fully transferred pattern and a low failure rate of the mould, while hot embossing on the coarse-grained Al-1050 resulted in a rougher surface with shear bands.

Burst Testing and Analysis of Superalloy Disks With a Dual Grain Microstructure

NASA Technical Reports Server (NTRS)

Gayda, John; Kantzos, Pete

2006-01-01

Elastic-plastic finite element analyses of room temperature burst tests on four superalloy disks were conducted and reported in this paper. Two alloys, Rene 104 (General Electric Aircraft Engines) and Alloy 10 (Honeywell Engines & Systems), were studied. For both alloys an advanced dual microstructure disk, fine grain bore and coarse grain rim, were analyzed and compared with conventional disks with uniform microstructures, coarse grain for Rene 104 and fine grain for Alloy 10. The analysis and experimental data were in good agreement up to burst. At burst, the analysis underestimated the speed and growth of the Rene 104 disks, but overestimated the speed and growth of the Alloy 10 disks. Fractography revealed that the Alloy 10 disks displayed significant surface microcracking and coalescence in comparison to Rene 104 disks. This phenomenon may help explain the differences between the Alloy 10 disks and the Rene 104 disks, as well as the observed deviations between analytical and experimental data at burst.

Influence of UFG structure formation on mechanical and fatigue properties in Ti-6Al-7Nb alloy

NASA Astrophysics Data System (ADS)

Polyakova, V. V.; Anumalasetty, V. N.; Semenova, I. P.; Valiev, R. Z.

2014-08-01

Ultrafine-grained (UFG) Ti alloys have potential applications in osteosynthesis and orthopedics due to high bio-compatibility and increased weight-to- strength ratio. In current study, Ti6Al7Nb ELI alloy is processed through equal channel angular pressing-conform (ECAP-Conform) and subsequent thermomechanical processing to generate a UFG microstructure. The fatigue properties of UFG alloys are compared to coarse grained (CG) alloys. Our study demonstrates that the UFG alloys with an average grain size of ~180 nm showed 35% enhancement of fatigue endurance limit as compared to coarse-grained alloys. On the fracture surfaces of the UFG and CG samples fatigue striations and dimpled relief were observed. However, the fracture surface of the UFG sample looks smoother; fewer amounts of secondary micro-cracks and more ductile rupture were also observed, which testifies to the good crack resistance in the UFG alloy after high-cyclic fatigue tests.

Eye movements during spoken word recognition in Russian children.

PubMed

Sekerina, Irina A; Brooks, Patricia J

2007-09-01

This study explores incremental processing in spoken word recognition in Russian 5- and 6-year-olds and adults using free-viewing eye-tracking. Participants viewed scenes containing pictures of four familiar objects and clicked on a target embedded in a spoken instruction. In the cohort condition, two object names shared identical three-phoneme onsets. In the noncohort condition, all object names had unique onsets. Coarse-grain analyses of eye movements indicated that adults produced looks to the competitor on significantly more cohort trials than on noncohort trials, whereas children surprisingly failed to demonstrate cohort competition due to widespread exploratory eye movements across conditions. Fine-grain analyses, in contrast, showed a similar time course of eye movements across children and adults, but with cohort competition lingering more than 1s longer in children. The dissociation between coarse-grain and fine-grain eye movements indicates a need to consider multiple behavioral measures in making developmental comparisons in language processing.

Fine-grained rutile in the Gulf of Maine: Diagenetic origin, source rocks, and sedimentary environment of deposition

USGS Publications Warehouse

Valentine, P.C.; Commeau, J.A.

1990-01-01

The Gulf of Maine, an embayment of the New England margin, is floored by shallow, glacially scoured basins that are partly filled with late Pleistocene and Holocene silt and clay containing 0.7 to 1.0 wt percent TiO2 chiefly in the form of silt-size rutile. Much of the rutile in the Gulf of Maine mud probably formed diagenetically in poorly cemented Carboniferous and Triassic coarse-grained sedimentary rocks of Nova Scotia and New Brunswick after the dissolution of titanium-rich detrital minerals (ilmenite, ilmenomagnetite). The diagenesis of rutile in coarse sedimentary rocks (especially arkose and graywacke) followed by erosion, segregation, and deposition (and including recycling of fine-grained rutile from shales) can serve as a model for predicting and prospecting for unconsolidated deposits of fine-grained TiO2. -from Authors

A combined coarse-grained and all-atom simulation of TRPV1 channel gating and heat activation

PubMed Central

Qin, Feng

2015-01-01

The transient receptor potential (TRP) channels act as key sensors of various chemical and physical stimuli in eukaryotic cells. Despite years of study, the molecular mechanisms of TRP channel activation remain unclear. To elucidate the structural, dynamic, and energetic basis of gating in TRPV1 (a founding member of the TRPV subfamily), we performed coarse-grained modeling and all-atom molecular dynamics (MD) simulation based on the recently solved high resolution structures of the open and closed form of TRPV1. Our coarse-grained normal mode analysis captures two key modes of collective motions involved in the TRPV1 gating transition, featuring a quaternary twist motion of the transmembrane domains (TMDs) relative to the intracellular domains (ICDs). Our transition pathway modeling predicts a sequence of structural movements that propagate from the ICDs to the TMDs via key interface domains (including the membrane proximal domain and the C-terminal domain), leading to sequential opening of the selectivity filter followed by the lower gate in the channel pore (confirmed by modeling conformational changes induced by the activation of ICDs). The above findings of coarse-grained modeling are robust to perturbation by lipids. Finally, our MD simulation of the ICD identifies key residues that contribute differently to the nonpolar energy of the open and closed state, and these residues are predicted to control the temperature sensitivity of TRPV1 gating. These computational predictions offer new insights to the mechanism for heat activation of TRPV1 gating, and will guide our future electrophysiology and mutagenesis studies. PMID:25918362

The Effect of Grain Size on the Strain Hardening Behavior for Extruded ZK61 Magnesium Alloy

NASA Astrophysics Data System (ADS)

Zhang, Lixin; Zhang, Wencong; Chen, Wenzhen; Duan, Junpeng; Wang, Wenke; Wang, Erde

2017-12-01

The effects of grain size on the tensile and compressive strain hardening behaviors for extruded ZK61 alloys have been investigated by uniaxial tensile and compressive tests along the extrusion directions. Cylindrical tension and compression specimens of extruded ZK61 alloys with various sized grain were fabricated by annealing treatments. Tensile and compressive tests at ambient temperature were conducted at a strain rate of 0.5 × 10-3 s-1. The results indicate that both tensile strain hardening and compressive strain hardening of ZK61 alloys with different grain sizes have an athermal regime of dislocation accumulation in early deformation. The threshold stress value caused dynamic recovery is predominantly related to grain size in tensile strain hardening, but the threshold stress values for different grain sizes are almost identical in compressive strain hardening. There are obvious transition points on the tensile strain hardening curves which indicate the occurrence of dynamic recrystallization (DRX). The tensile strain hardening rate of the coarse-grained alloy obviously decreases faster than that of fine-grained alloys before DRX and the tensile strain hardening curves of different grain sizes basically tend to parallel after DRX. The compressive strain hardening rate of the fine-grained alloy obviously increases faster than that of coarse-grained alloy for twin-induced strain hardening, but compressive strain hardening curves also tend to parallel after twinning is exhausted.

Accumulation of fossil fuels and metallic minerals in active and ancient rift lakes

USGS Publications Warehouse

Robbins, E.I.

1983-01-01

A study of active and ancient rift systems around the world suggests that accumulations of fossil fuels and metallic minerals are related to the interactions of processes that form rift valleys with those that take place in and around rift lakes. The deposition of the precursors of petroleum, gas, oil shale, coal, phosphate, barite, Cu-Pb-Zn sulfides, and uranium begins with erosion of uplifted areas, and the consequent input of abundant nutrients and solute loads into swamps and tectonic lakes. Hot springs and volcanism add other nutrients and solutes. The resulting high biological productivity creates oxidized/reduced interfaces, and anoxic and H2S-rich bottom waters which preserves metal-bearing organic tissues and horizons. In the depositional phases, the fine-grained lake deposits are in contact with coarse-grained beach, delta, river, talus, and alluvial fan deposits. Earthquake-induced turbidites also are common coarse-grained deposits of rift lakes. Postdepositional processes in rifts include high heat flow and a resulting concentration of the organic and metallic components that were dispersed throughout the lakebeds. Postdepositional faulting brings organic- and metal-rich sourcebeds in contact with coarse-grained host and reservoir rocks. A suite of potentially economic deposits is therefore a characteristic of rift valleys. ?? 1983.

Accumulation of fossil fuels and metallic minerals in active and ancient rift lakes

NASA Astrophysics Data System (ADS)

Robbins, Eleanora Iberall

1983-05-01

A study of active and ancient rift systems around the world suggests that accumulations of fossil fuels and metallic minerals are related to the interactions of processes that form rift valleys with those that take place in and around rift lakes. The deposition of the precursors of petroleum, gas, oil shale, coal, phosphate, barite, Cu-Pb-Zn sulfides, and uranium begins with erosion of uplifted areas, and the consequent input of abundant nutrients and solute loads into swamps and tectonic lakes. Hot springs and volcanism add other nutrients and solutes. The resulting high biological productivity creates oxidized/reduced interfaces, and anoxic and H 2S-rich bottom waters which preserves metal-bearing organic tissues and horizons. In the depositional phases, the fine-grained lake deposits are in contact with coarse-grained beach, delta, river, talus, and alluvial fan deposits. Earthquake-induced turbidites also are common coarse-grained deposits of rift lakes. Postdepositional processes in rifts include high heat flow and a resulting concentration of the organic and metallic components that were dispersed throughout the lakebeds. Postdepositional faulting brings organic- and metal-rich sourcebeds in contact with coarse-grained host and reservoir rocks. A suite of potentially economic deposits is therefore a characteristic of rift valleys.

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

NASA Astrophysics Data System (ADS)

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.

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

NASA Astrophysics Data System (ADS)

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.

Construction of continuous cooling transformation (CCT) diagram using Gleeble for coarse grained heat affected zone of SA106 grade B steel

NASA Astrophysics Data System (ADS)

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.

Coarse-Graining of Polymer Dynamics via Energy Renormalization

NASA Astrophysics Data System (ADS)

Xia, Wenjie; Song, Jake; Phelan, Frederick; Douglas, Jack; Keten, Sinan

The computational prediction of the properties of polymeric materials to serve the needs of materials design and prediction of their performance is a grand challenge due to the prohibitive computational times of all-atomistic (AA) simulations. Coarse-grained (CG) modeling is an essential strategy for making progress on this problem. While there has been intense activity in this area, effective methods of coarse-graining have been slow to develop. Our approach to this fundamental problem starts from the observation that integrating out degrees of freedom of the AA model leads to a strong modification of the configurational entropy and cohesive interaction. Based on this observation, we propose a temperature-dependent systematic renormalization of the cohesive interaction in the CG modeling to recover the thermodynamic modifications in the system and the dynamics of the AA model. Here, we show that this energy renormalization approach to CG can faithfully estimate the diffusive, segmental and glassy dynamics of the AA model over a large temperature range spanning from the Arrhenius melt to the non-equilibrium glassy states. Our proposed CG strategy offers a promising strategy for developing thermodynamically consistent CG models with temperature transferability.

A coarse-grained biophysical model of sequence evolution and the population size dependence of the speciation rate

PubMed Central

Khatri, Bhavin S.; Goldstein, Richard A.

2015-01-01

Speciation is fundamental to understanding the huge diversity of life on Earth. Although still controversial, empirical evidence suggests that the rate of speciation is larger for smaller populations. Here, we explore a biophysical model of speciation by developing a simple coarse-grained theory of transcription factor-DNA binding and how their co-evolution in two geographically isolated lineages leads to incompatibilities. To develop a tractable analytical theory, we derive a Smoluchowski equation for the dynamics of binding energy evolution that accounts for the fact that natural selection acts on phenotypes, but variation arises from mutations in sequences; the Smoluchowski equation includes selection due to both gradients in fitness and gradients in sequence entropy, which is the logarithm of the number of sequences that correspond to a particular binding energy. This simple consideration predicts that smaller populations develop incompatibilities more quickly in the weak mutation regime; this trend arises as sequence entropy poises smaller populations closer to incompatible regions of phenotype space. These results suggest a generic coarse-grained approach to evolutionary stochastic dynamics, allowing realistic modelling at the phenotypic level. PMID:25936759

Coarse-grained simulations of protein-protein association: an energy landscape perspective.

PubMed

Ravikumar, Krishnakumar M; Huang, Wei; Yang, Sichun

2012-08-22

Understanding protein-protein association is crucial in revealing the molecular basis of many biological processes. Here, we describe a theoretical simulation pipeline to study protein-protein association from an energy landscape perspective. First, a coarse-grained model is implemented and its applications are demonstrated via molecular dynamics simulations for several protein complexes. Second, an enhanced search method is used to efficiently sample a broad range of protein conformations. Third, multiple conformations are identified and clustered from simulation data and further projected on a three-dimensional globe specifying protein orientations and interacting energies. Results from several complexes indicate that the crystal-like conformation is favorable on the energy landscape even if the landscape is relatively rugged with metastable conformations. A closer examination on molecular forces shows that the formation of associated protein complexes can be primarily electrostatics-driven, hydrophobics-driven, or a combination of both in stabilizing specific binding interfaces. Taken together, these results suggest that the coarse-grained simulations and analyses provide an alternative toolset to study protein-protein association occurring in functional biomolecular complexes. Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.

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

PubMed Central

Truccolo, Wilson

2017-01-01

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. PMID:28336305

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

PubMed

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.

Coarse-Grained Simulations of Protein-Protein Association: An Energy Landscape Perspective

PubMed Central

Ravikumar, Krishnakumar M.; Huang, Wei; Yang, Sichun

2012-01-01

Understanding protein-protein association is crucial in revealing the molecular basis of many biological processes. Here, we describe a theoretical simulation pipeline to study protein-protein association from an energy landscape perspective. First, a coarse-grained model is implemented and its applications are demonstrated via molecular dynamics simulations for several protein complexes. Second, an enhanced search method is used to efficiently sample a broad range of protein conformations. Third, multiple conformations are identified and clustered from simulation data and further projected on a three-dimensional globe specifying protein orientations and interacting energies. Results from several complexes indicate that the crystal-like conformation is favorable on the energy landscape even if the landscape is relatively rugged with metastable conformations. A closer examination on molecular forces shows that the formation of associated protein complexes can be primarily electrostatics-driven, hydrophobics-driven, or a combination of both in stabilizing specific binding interfaces. Taken together, these results suggest that the coarse-grained simulations and analyses provide an alternative toolset to study protein-protein association occurring in functional biomolecular complexes. PMID:22947945

A coarse-grained model of microtubule self-assembly

NASA Astrophysics Data System (ADS)

Regmi, Chola; Cheng, Shengfeng

Microtubules play critical roles in cell structures and functions. They also serve as a model system to stimulate the next-generation smart, dynamic materials. A deep understanding of their self-assembly process and biomechanical properties will not only help elucidate how microtubules perform biological functions, but also lead to exciting insight on how microtubule dynamics can be altered or even controlled for specific purposes such as suppressing the division of cancer cells. Combining all-atom molecular dynamics (MD) simulations and the essential dynamics coarse-graining method, we construct a coarse-grained (CG) model of the tubulin protein, which is the building block of microtubules. In the CG model a tubulin dimer is represented as an elastic network of CG sites, the locations of which are determined by examining the protein dynamics of the tubulin and identifying the essential dynamic domains. Atomistic MD modeling is employed to directly compute the tubulin bond energies in the surface lattice of a microtubule, which are used to parameterize the interactions between CG building blocks. The CG model is then used to study the self-assembly pathways, kinetics, dynamics, and nanomechanics of microtubules.

Gene regulatory networks: a coarse-grained, equation-free approach to multiscale computation.

PubMed

Erban, Radek; Kevrekidis, Ioannis G; Adalsteinsson, David; Elston, Timothy C

2006-02-28

We present computer-assisted methods for analyzing stochastic models of gene regulatory networks. The main idea that underlies this equation-free analysis is the design and execution of appropriately initialized short bursts of stochastic simulations; the results of these are processed to estimate coarse-grained quantities of interest, such as mesoscopic transport coefficients. In particular, using a simple model of a genetic toggle switch, we illustrate the computation of an effective free energy Phi and of a state-dependent effective diffusion coefficient D that characterize an unavailable effective Fokker-Planck equation. Additionally we illustrate the linking of equation-free techniques with continuation methods for performing a form of stochastic "bifurcation analysis"; estimation of mean switching times in the case of a bistable switch is also implemented in this equation-free context. The accuracy of our methods is tested by direct comparison with long-time stochastic simulations. This type of equation-free analysis appears to be a promising approach to computing features of the long-time, coarse-grained behavior of certain classes of complex stochastic models of gene regulatory networks, circumventing the need for long Monte Carlo simulations.

Coarse Graining to Investigate Membrane Induced Peptide Folding of Anticancer Peptides

NASA Astrophysics Data System (ADS)

Ganesan, Sai; Xu, Hongcheng; Matysiak, Silvina

Information about membrane induced peptide folding mechanisms using all-atom molecular dynamics simulations is a challenge due to time and length scale issues.We recently developed a low resolution Water Explicit Polarizable PROtein coarse-grained Model by adding oppositely charged dummy particles inside protein backbone beads.These two dummy particles represent a fluctuating dipole,thus introducing structural polarization into the coarse-grained model.With this model,we were able to achieve significant α- β secondary structure content de novo,without any added bias.We extended the model to zwitterionic and anionic lipids,by adding oppositely charged dummy particles inside polar beads, to capture the ability of the head group region to form hydrogen bonds.We use zwitterionic POPC and anionic POPS as our model lipids, and a cationic anticancer peptide,SVS1,as our model peptide.We have characterized the driving forces for SVS1 folding on lipid bilayers with varying anionic and zwitterionic lipid compositions.Based on our results, dipolar interactions between peptide backbone and lipid head groups contribute to stabilize folded conformations.Cooperativity in folding is induced by both intra peptide and membrane-peptide interaction.

Refining the treatment of membrane proteins by coarse-grained models.

PubMed

Vorobyov, Igor; Kim, Ilsoo; Chu, Zhen T; Warshel, Arieh

2016-01-01

Obtaining a quantitative description of the membrane proteins stability is crucial for understanding many biological processes. However the advance in this direction has remained a major challenge for both experimental studies and molecular modeling. One of the possible directions is the use of coarse-grained models but such models must be carefully calibrated and validated. Here we use a recent progress in benchmark studies on the energetics of amino acid residue and peptide membrane insertion and membrane protein stability in refining our previously developed coarse-grained model (Vicatos et al., Proteins 2014;82:1168). Our refined model parameters were fitted and/or tested to reproduce water/membrane partitioning energetics of amino acid side chains and a couple of model peptides. This new model provides a reasonable agreement with experiment for absolute folding free energies of several β-barrel membrane proteins as well as effects of point mutations on a relative stability for one of those proteins, OmpLA. The consideration and ranking of different rotameric states for a mutated residue was found to be essential to achieve satisfactory agreement with the reference data. © 2015 Wiley Periodicals, Inc.

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

DOE PAGES

Lu, Liqiang; Morris, Aaron; Li, Tingwen; ...

2017-04-18

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

Extension of a coarse grained particle method to simulate heat transfer in fluidized beds

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

Lu, Liqiang; Morris, Aaron; Li, Tingwen

The heat transfer in a gas-solids fluidized bed is simulated with computational fluid dynamic-discrete element method (CFD-DEM) and coarse grained particle method (CGPM). In CGPM fewer numerical particles and their collisions are tracked by lumping several real particles into a computational parcel. Here, the assumption is that the real particles inside a coarse grained particle (CGP) are made from same species and share identical physical properties including density, diameter and temperature. The parcel-fluid convection term in CGPM is calculated using the same method as in DEM. For all other heat transfer mechanisms, we derive in this study mathematical expressions thatmore » relate the new heat transfer terms for CGPM to those traditionally derived in DEM. This newly derived CGPM model is verified and validated by comparing the results with CFD-DEM simulation results and experiment data. The numerical results compare well with experimental data for both hydrodynamics and temperature profiles. Finally, the proposed CGPM model can be used for fast and accurate simulations of heat transfer in large scale gas-solids fluidized beds.« less

A rapid solvent accessible surface area estimator for coarse grained molecular simulations.

PubMed

Wei, Shuai; Brooks, Charles L; Frank, Aaron T

2017-06-05

The rapid and accurate calculation of solvent accessible surface area (SASA) is extremely useful in the energetic analysis of biomolecules. For example, SASA models can be used to estimate the transfer free energy associated with biophysical processes, and when combined with coarse-grained simulations, can be particularly useful for accounting for solvation effects within the framework of implicit solvent models. In such cases, a fast and accurate, residue-wise SASA predictor is highly desirable. Here, we develop a predictive model that estimates SASAs based on Cα-only protein structures. Through an extensive comparison between this method and a comparable method, POPS-R, we demonstrate that our new method, Protein-C α Solvent Accessibilities or PCASA, shows better performance, especially for unfolded conformations of proteins. We anticipate that this model will be quite useful in the efficient inclusion of SASA-based solvent free energy estimations in coarse-grained protein folding simulations. PCASA is made freely available to the academic community at https://github.com/atfrank/PCASA. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Coarse grained modeling of directed assembly to form functional nanoporous films

NASA Astrophysics Data System (ADS)

Al Khatib, Amir

A coarse-grained (CG) simulation of polyethylene glycol (PEG) and Polymethylsilsesquixane nanoparticle (PMSSQ) referred to as (NP) at different sizes and concentrations were done using the Martini coarse-grained (CG) force field. The interactions between CG PEG and CG NP were parameterized from the chemical compound of each molecule and based on Martini force field. NP particles migrates to the surface of the substrate in an agreement with the experimental output at high temperature of 800K. This demonstration of nanoparticles-polymer film to direct it to self-assemble a systematically spatial pattern using the substrate surface energy as the key gating parameter. Validation of the model comparing molecular dynamics simulations with experimental data collected from previous study. NP interaction with the substrate at low interactions energy using Lennard-Johns potential were able to direct the NP to self-assemble in a hexagonal shape up to 4 layers above the substrate. This thesis established that substrate surface energy is a key gating parameter to direct the collective behavior of functional nanoparticles to form thin nanoporous films with spatially predetermined optical/dielectric constants.

Mori-Zwanzig theory for dissipative forces in coarse-grained dynamics in the Markov limit

NASA Astrophysics Data System (ADS)

Izvekov, Sergei

2017-01-01

We derive alternative Markov approximations for the projected (stochastic) force and memory function in the coarse-grained (CG) generalized Langevin equation, which describes the time evolution of the center-of-mass coordinates of clusters of particles in the microscopic ensemble. This is done with the aid of the Mori-Zwanzig projection operator method based on the recently introduced projection operator [S. Izvekov, J. Chem. Phys. 138, 134106 (2013), 10.1063/1.4795091]. The derivation exploits the "generalized additive fluctuating force" representation to which the projected force reduces in the adopted projection operator formalism. For the projected force, we present a first-order time expansion which correctly extends the static fluctuating force ansatz with the terms necessary to maintain the required orthogonality of the projected dynamics in the Markov limit to the space of CG phase variables. The approximant of the memory function correctly accounts for the momentum dependence in the lowest (second) order and indicates that such a dependence may be important in the CG dynamics approaching the Markov limit. In the case of CG dynamics with a weak dependence of the memory effects on the particle momenta, the expression for the memory function presented in this work is applicable to non-Markov systems. The approximations are formulated in a propagator-free form allowing their efficient evaluation from the microscopic data sampled by standard molecular dynamics simulations. A numerical application is presented for a molecular liquid (nitromethane). With our formalism we do not observe the "plateau-value problem" if the friction tensors for dissipative particle dynamics (DPD) are computed using the Green-Kubo relation. Our formalism provides a consistent bottom-up route for hierarchical parametrization of DPD models from atomistic simulations.

Effects of penetrating traumatic brain injury on event segmentation and memory.

PubMed

Zacks, Jeffrey M; Kurby, Christopher A; Landazabal, Claudia S; Krueger, Frank; Grafman, Jordan

2016-01-01

Penetrating traumatic brain injury (pTBI) is associated with deficits in cognitive tasks including comprehension and memory, and also with impairments in tasks of daily living. In naturalistic settings, one important component of cognitive task performance is event segmentation, the ability to parse the ongoing stream of behavior into meaningful units. Event segmentation ability is associated with memory performance and with action control, but is not well assessed by standard neuropsychological assessments or laboratory tasks. Here, we measured event segmentation and memory in a sample of 123 male military veterans aged 59-81 who had suffered a traumatic brain injury as young men, and 34 demographically similar controls. Participants watched movies of everyday activities and segmented them to identify fine-grained or coarse-grained events, and then completed tests of recognition memory for pictures from the movies and of memory for the temporal order of actions in the movies. Lesion location and volume were assessed with computed tomography (CT) imaging. Patients with traumatic brain injury were impaired on event segmentation. Those with larger lesions had larger impairments for fine segmentation and also impairments for both memory measures. Further, the degree of memory impairment was statistically mediated by the degree of event segmentation impairment. There was some evidence that lesions to the ventromedial prefrontal cortex (vmPFC) selectively impaired coarse segmentation; however, lesions outside of a priori regions of interest also were associated with impaired segmentation. One possibility is that the effect of vmPFC damage reflects the role of prefrontal event knowledge representations in ongoing comprehension. These results suggest that assessment of naturalistic event comprehension can be a valuable component of cognitive assessment in cases of traumatic brain injury, and that interventions aimed at event segmentation could be clinically helpful. Copyright © 2015 Elsevier Ltd. All rights reserved.

Rule-based spatial modeling with diffusing, geometrically constrained molecules.

PubMed

Gruenert, Gerd; Ibrahim, Bashar; Lenser, Thorsten; Lohel, Maiko; Hinze, Thomas; Dittrich, Peter

2010-06-07

We suggest a new type of modeling approach for the coarse grained, particle-based spatial simulation of combinatorially complex chemical reaction systems. In our approach molecules possess a location in the reactor as well as an orientation and geometry, while the reactions are carried out according to a list of implicitly specified reaction rules. Because the reaction rules can contain patterns for molecules, a combinatorially complex or even infinitely sized reaction network can be defined. For our implementation (based on LAMMPS), we have chosen an already existing formalism (BioNetGen) for the implicit specification of the reaction network. This compatibility allows to import existing models easily, i.e., only additional geometry data files have to be provided. Our simulations show that the obtained dynamics can be fundamentally different from those simulations that use classical reaction-diffusion approaches like Partial Differential Equations or Gillespie-type spatial stochastic simulation. We show, for example, that the combination of combinatorial complexity and geometric effects leads to the emergence of complex self-assemblies and transportation phenomena happening faster than diffusion (using a model of molecular walkers on microtubules). When the mentioned classical simulation approaches are applied, these aspects of modeled systems cannot be observed without very special treatment. Further more, we show that the geometric information can even change the organizational structure of the reaction system. That is, a set of chemical species that can in principle form a stationary state in a Differential Equation formalism, is potentially unstable when geometry is considered, and vice versa. We conclude that our approach provides a new general framework filling a gap in between approaches with no or rigid spatial representation like Partial Differential Equations and specialized coarse-grained spatial simulation systems like those for DNA or virus capsid self-assembly.

Rule-based spatial modeling with diffusing, geometrically constrained molecules

PubMed Central

2010-01-01

Background We suggest a new type of modeling approach for the coarse grained, particle-based spatial simulation of combinatorially complex chemical reaction systems. In our approach molecules possess a location in the reactor as well as an orientation and geometry, while the reactions are carried out according to a list of implicitly specified reaction rules. Because the reaction rules can contain patterns for molecules, a combinatorially complex or even infinitely sized reaction network can be defined. For our implementation (based on LAMMPS), we have chosen an already existing formalism (BioNetGen) for the implicit specification of the reaction network. This compatibility allows to import existing models easily, i.e., only additional geometry data files have to be provided. Results Our simulations show that the obtained dynamics can be fundamentally different from those simulations that use classical reaction-diffusion approaches like Partial Differential Equations or Gillespie-type spatial stochastic simulation. We show, for example, that the combination of combinatorial complexity and geometric effects leads to the emergence of complex self-assemblies and transportation phenomena happening faster than diffusion (using a model of molecular walkers on microtubules). When the mentioned classical simulation approaches are applied, these aspects of modeled systems cannot be observed without very special treatment. Further more, we show that the geometric information can even change the organizational structure of the reaction system. That is, a set of chemical species that can in principle form a stationary state in a Differential Equation formalism, is potentially unstable when geometry is considered, and vice versa. Conclusions We conclude that our approach provides a new general framework filling a gap in between approaches with no or rigid spatial representation like Partial Differential Equations and specialized coarse-grained spatial simulation systems like those for DNA or virus capsid self-assembly. PMID:20529264

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

PubMed

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.

Effect of severe plastic deformation on microstructure and mechanical properties of magnesium and aluminium alloys in wide range of strain rates

NASA Astrophysics Data System (ADS)

Skripnyak, Vladimir; Skripnyak, Evgeniya; Skripnyak, Vladimir; Vaganova, Irina; Skripnyak, Nataliya

2013-06-01

Results of researches testify that a grain size have a strong influence on the mechanical behavior of metals and alloys. Ultrafine grained HCP and FCC metal alloys present higher values of the spall strength than a corresponding coarse grained counterparts. In the present study we investigate the effect of grain size distribution on the flow stress and strength under dynamic compression and tension of aluminium and magnesium alloys. Microstructure and grain size distribution in alloys were varied by carrying out severe plastic deformation during the multiple-pass equal channel angular pressing, cyclic constrained groove pressing, and surface mechanical attrition treatment. Tests were performed using a VHS-Instron servo-hydraulic machine. Ultra high speed camera Phantom V710 was used for photo registration of deformation and fracture of specimens in range of strain rates from 0,01 to 1000 1/s. In dynamic regime UFG alloys exhibit a stronger decrease in ductility compared to the coarse grained material. The plastic flow of UFG alloys with a bimodal grain size distribution was highly localized. Shear bands and shear crack nucleation and growth were recorded using high speed photography.

Rheology of magnesite

NASA Astrophysics Data System (ADS)

Holyoke, C. W.; Kronenberg, A. K.; Newman, J.; Ulrich, C. A.

2012-12-01

Magnesite (MgCO3) may be incorporated in the mantle either by the subduction of weathered oceanic crust or by reaction of lithospheric mantle with CO2, and it is commonly found within serpentinized peridotite bodies. Once magnesite is formed in subducting slabs, it is likely to remain as an important carbon-bearing phase, given that its stability extends to conditions of the mantle transition zone and possibly the lower mantle. Magnesite is a common mineral in kimberlites and it has been found as inclusions in diamonds, trapped at transition zone pressures. Our experimental results suggest that occurrences of magnesite in the mantle will lead to low strength and anomalous mantle rheology. In order to quantify the rheology of polycrystalline magnesite, we performed a series of triaxial compression experiments on cylinders of natural fine- (d~1 μm) and coarse-grained (d~100 μm) magnesite aggregates at temperatures of 400-1000°C and strain rates of 10-4/s - 10-7/s, at effective pressures of 300 and 900 MPa. Flow strengths of the fine-grained magnesite are only weakly dependent on temperature from 400 to 600°C at 1*10-5/s and decrease significantly at greater temperature, from 500 MPa (at T = 600°C) to 5 MPa (at T = 775°C). Strain rate stepping experiments performed at 650 to 750°C indicate that creep of the fine-grained magnesite in the strongly temperature dependent regime is nearly linear-viscous. Flow strengths of the coarse-grained magnesite are weakly dependent on temperature from 400 to 600°C at 1*10-5/s, gradually increase in temperature dependence from 600°C to 800°C, and become strongly temperature dependent from 800 to 1000°C (strengths decrease from 230 MPa to 30 MPa over this range). Strain rate stepping experiments performed at 500°C and 950°C indicate that the strain rate sensitivity of the strength of coarse-grained magnesite increases as the temperature sensitivity increases. The mechanical data of experiments on fine- and coarse-grained magnesite constrain the rheologies in three distinct deformation regimes governed by the predominant deformation mechanisms: 1) limited plasticity mechanisms (twinning and dislocation glide) that operate at low temperatures or high strain rates, 2) dislocation creep of coarse-grained magnesite deformed at high temperatures, and 3) diffusion creep of fine-grained magnesite deformed at high temperatures. The strength of magnesite is intermediate between those of dolomite (CaMg(CO3)2) and calcite (CaCO3), until high temperatures where magnesite becomes weaker than calcite. Magnesite is weaker than olivine at all temperatures. These results indicate that magnesite may play a significant role as a weak phase that could cause strain localization in subducting slabs.

Investment strategy due to the minimization of portfolio noise level by observations of coarse-grained entropy

NASA Astrophysics Data System (ADS)

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.

THE OPEP COARSE-GRAINED PROTEIN MODEL: FROM SINGLE MOLECULES, AMYLOID FORMATION, ROLE OF MACROMOLECULAR CROWDING AND HYDRODYNAMICS TO RNA/DNA COMPLEXES

PubMed Central

Sterpone, Fabio; Melchionna, Simone; Tuffery, Pierre; Pasquali, Samuela; Mousseau, Normand; Cragnolini, Tristan; Chebaro, Yassmine; Saint-Pierre, Jean-Francois; Kalimeri, Maria; Barducci, Alessandro; Laurin, Yohan; Tek, Alex; Baaden, Marc; Nguyen, Phuong Hoang; Derreumaux, Philippe

2015-01-01

The OPEP coarse-grained protein model has been applied to a wide range of applications since its first release 15 years ago. The model, which combines energetic and structural accuracy and chemical specificity, allows studying single protein properties, DNA/RNA complexes, amyloid fibril formation and protein suspensions in a crowded environment. Here we first review the current state of the model and the most exciting applications using advanced conformational sampling methods. We then present the current limitations and a perspective on the on-going developments. PMID:24759934

Brazing Inconel 625 Using Two Ni/(Fe)-Based Amorphous Filler Foils

NASA Astrophysics Data System (ADS)

Chen, Wen-Shiang; Shiue, Ren-Kae

2012-07-01

For MBF-51 filler, the brazed joint consists of interfacial grain boundary borides, coarse Nb6Ni16Si7, and Ni/Cr-rich matrix. In contrast, the VZ-2106 brazed joint is composed of interfacial Nb6Ni16Si7 precipitates as well as grain boundary borides, coarse Nb6Ni16Si7, and Ni/Cr/Fe-rich matrix. The maximum tensile strength of 443 MPa is obtained from the MBF-51 brazed specimen. The tensile strengths of VZ-2106 brazed joints are approximately 300 MPa. Both amorphous filler foils demonstrate potential in brazing IN-625 substrate.

Large magnetoresistance in a directionally solidified Ni44.5Co5.1Mn37.1In13.3 magnetic shape memory alloy

NASA Astrophysics Data System (ADS)

Li, Zongbin; Hu, Wei; Chen, Fenghua; Zhang, Mingang; Li, Zhenzhuang; Yang, Bo; Zhao, Xiang; Zuo, Liang

2018-04-01

Polycrystalline Ni44.5Co5.1Mn37.1In13.3 alloy with coarse columnar-shaped grains and 〈0 0 1〉A preferred orientation was prepared by directional solidification. Due to the strong magnetostructural coupling, inverse martensitic transformation can be induced by the magnetic field, resulting in large negative magnetoresistance up to -58% under the field of 3 T. Such significant field controlled functional behaviors should be attributed to the coarse grains and strong preferred orientation in the directionally solidified alloy.

Eyewitness Recall: Regulation of Grain Size and the Role of Confidence

ERIC Educational Resources Information Center

Weber, Nathan; Brewer, Neil

2008-01-01

Eyewitness testimony plays a critical role in Western legal systems. Three experiments extended M. Goldsmith, A. Koriat, and A. Weinberg-Eliezer's (2002) framework of the regulation of grain size (precision vs. coarseness) of memory reports to eyewitness memory. In 2 experiments, the grain size of responses had a large impact on memory accuracy.…

Creep rupture of fiber bundles: A molecular dynamics investigation

NASA Astrophysics Data System (ADS)

Linga, G.; Ballone, P.; Hansen, Alex

2015-08-01

The creep deformation and eventual breaking of polymeric samples under a constant tensile load F is investigated by molecular dynamics based on a particle representation of the fiber bundle model. The results of the virtual testing of fibrous samples consisting of 40 000 particles arranged on Nc=400 chains reproduce characteristic stages seen in the experimental investigations of creep in polymeric materials. A logarithmic plot of the bundle lifetime τ versus load F displays a marked curvature, ruling out a simple power-law dependence of τ on F . A power law τ ˜F-4 , however, is recovered at high load. We discuss the role of reversible bond breaking and formation on the eventual fate of the sample and simulate a different type of creep testing, imposing a constant stress rate on the sample up to its breaking point. Our simulations, relying on a coarse-grained representation of the polymer structure, introduce new features into the standard fiber bundle model, such as real-time dynamics, inertia, and entropy, and open the way to more detailed models, aiming at material science aspects of polymeric fibers, investigated within a sound statistical mechanics framework.

Ultrasonic Sound Field Mapping Through Coarse Grained Cast Austenitic Stainless Steel Components

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

Crawford, Susan L.; Prowant, Matthew S.; Cinson, Anthony D.

2014-08-01

The Pacific Northwest National Laboratory (PNNL) has been involved with nondestructive examination (NDE) of coarse-grained cast austenitic stainless steel (CASS) components for over 30 years. More recent work has focused on mapping the ultrasonic sound fields generated by low-frequency phased array probes that are typically used for the evaluation of CASS materials for flaw detection and characterization. The casting process results in the formation of large grained material microstructures that are nonhomogeneous and anisotropic. The propagation of ultrasonic energy for examination of these materials results in scattering, partitioning and redirection of these sound fields. The work reported here provides anmore » assessment of sound field formation in these materials and provides recommendations on ultrasonic inspection parameters for flaw detection in CASS components.« less

A method for automatic grain segmentation of multi-angle cross-polarized microscopic images of sandstone

NASA Astrophysics Data System (ADS)

Jiang, Feng; Gu, Qing; Hao, Huizhen; Li, Na; Wang, Bingqian; Hu, Xiumian

2018-06-01

Automatic grain segmentation of sandstone is to partition mineral grains into separate regions in the thin section, which is the first step for computer aided mineral identification and sandstone classification. The sandstone microscopic images contain a large number of mixed mineral grains where differences among adjacent grains, i.e., quartz, feldspar and lithic grains, are usually ambiguous, which make grain segmentation difficult. In this paper, we take advantage of multi-angle cross-polarized microscopic images and propose a method for grain segmentation with high accuracy. The method consists of two stages, in the first stage, we enhance the SLIC (Simple Linear Iterative Clustering) algorithm, named MSLIC, to make use of multi-angle images and segment the images as boundary adherent superpixels. In the second stage, we propose the region merging technique which combines the coarse merging and fine merging algorithms. The coarse merging merges the adjacent superpixels with less evident boundaries, and the fine merging merges the ambiguous superpixels using the spatial enhanced fuzzy clustering. Experiments are designed on 9 sets of multi-angle cross-polarized images taken from the three major types of sandstones. The results demonstrate both the effectiveness and potential of the proposed method, comparing to the available segmentation methods.

Transport properties of olivine grain boundaries from electrical conductivity experiments

NASA Astrophysics Data System (ADS)

Pommier, Anne; Kohlstedt, David L.; Hansen, Lars N.; Mackwell, Stephen; Tasaka, Miki; Heidelbach, Florian; Leinenweber, Kurt

2018-05-01

Grain boundary processes contribute significantly to electronic and ionic transports in materials within Earth's interior. We report a novel experimental study of grain boundary conductivity in highly strained olivine aggregates that demonstrates the importance of misorientation angle between adjacent grains on aggregate transport properties. We performed electrical conductivity measurements of melt-free polycrystalline olivine (Fo90) samples that had been previously deformed at 1200 °C and 0.3 GPa to shear strains up to γ = 7.3. The electrical conductivity and anisotropy were measured at 2.8 GPa over the temperature range 700-1400 °C. We observed that (1) the electrical conductivity of samples with a small grain size (3-6 µm) and strong crystallographic preferred orientation produced by dynamic recrystallization during large-strain shear deformation is a factor of 10 or more larger than that measured on coarse-grained samples, (2) the sample deformed to the highest strain is the most conductive even though it does not have the smallest grain size, and (3) conductivity is up to a factor of 4 larger in the direction of shear than normal to the shear plane. Based on these results combined with electrical conductivity data for coarse-grained, polycrystalline olivine and for single crystals, we propose that the electrical conductivity of our fine-grained samples is dominated by grain boundary paths. In addition, the electrical anisotropy results from preferential alignment of higher-conductivity grain boundaries associated with the development of a strong crystallographic preferred orientation of the grains.

Spectral variations in rocks and soils containing ferric iron hydroxide and(or) sulfate minerals as seen by AVIRIS and laboratory spectroscopy

USGS Publications Warehouse

Rockwell, Barnaby W.

2004-01-01

Analysis of Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) data covering the Big Rock Candy Mountain area of the Marysvale volcanic field, west-central Utah, identified abundant rocks and soils bearing jarosite, goethite, and chlorite associated with volcanic rocks altered to propylitic grade during the Miocene (2321 Ma). Propylitically-altered rocks rich in pyrite associated with the relict feeder zones of convecting, shallow hydrothermal systems are currently undergoing supergene oxidation to natrojarosite, kaolinite, and gypsum. Goethite coatings are forming at the expense of jarosite where most pyrite has been consumed through oxidation in alluvium derived from pyrite-bearing zones. Spectral variations in the goethite-bearing rocks that resemble variations found in reference library samples of goethites of varying grain size were observed in the AVIRIS data. Rocks outside of the feeder zones have relatively low pyrite content and are characterized by chlorite, epidote, and calcite, with local copper-bearing quartz-calcite veins. Iron-bearing minerals in these rocks are weathering directly to goethite. Laboratory spectral analyses were applied to samples of iron-bearing rock outcrops and alluvium collected from the area to determine the accuracy of the AVIRIS-based mineral identification. The accuracy of the iron mineral identification results obtained by analysis of the AVIRIS data was confirmed. In general, the AVIRIS analysis results were accurate in identifying medium-grained goethite, coarse-grained goethite, medium- to coarse-grained goethite with trace jarosite, and mixtures of goethite and jarosite. However, rock fragments from alluvial areas identified as thin coatings of goethite with the AVIRIS data were found to consist mainly of medium- to coarse-grained goethite based on spectral characteristics in the visible and near-infrared. To determine if goethite abundance contributed to the spectral variations observed in goethite-bearing rocks with AVIRIS data, a laboratory experiment was performed in which spectra were acquired of a goethite-bearing rock while progressively decreasing the areal abundance of the rock with respect to a background of white, fine-grained quartz sand. This experiment found that, with decreasing material abundance, the crystal field absorption feature of goethite near 1.0 micron decreases in depth and narrows more from the long wavelength side of the feature than from the short wavelength side, as is the case in goethite reference spectra as grain size decreases from coarse to fine. In the Marysvale study area, goethite-bearing alluvium downgradient from source outcrops tends to be identified as finer-grained or thin coatings of goethite due to the minerals presence in lesser abundance. The goethite-bearing alluvium is a closer match to reference spectra of thin coatings of goethite even though the actual grain size of the contained goethite fragments is medium to coarse grained, the same on average as that from the source outcrops. Coarser-grained goethite most likely will be correctly identified in areas of greater goethite abundance proximal to jarosite-bearing source rock where the surface is relatively free of goethite-free soil components and vegetation that corrupt the goethite spectral response. When analysis of imaging spectroscopy data is performed using reference spectra of iron minerals of varying grain sizes and mixed compositions, the results are useful not only for purposes of mineral identification, but also for distinguishing goethite-bearing outcrop from alluvial surfaces with similar mineralogy, providing valuable information for geologic, geomorphologic, mineral exploration, and environmental assessment studies.

The simulation approach to lipid-protein interactions.

PubMed

Paramo, Teresa; Garzón, Diana; Holdbrook, Daniel A; Khalid, Syma; Bond, Peter J

2013-01-01

The interactions between lipids and proteins are crucial for a range of biological processes, from the folding and stability of membrane proteins to signaling and metabolism facilitated by lipid-binding proteins. However, high-resolution structural details concerning functional lipid/protein interactions are scarce due to barriers in both experimental isolation of native lipid-bound complexes and subsequent biophysical characterization. The molecular dynamics (MD) simulation approach provides a means to complement available structural data, yielding dynamic, structural, and thermodynamic data for a protein embedded within a physiologically realistic, modelled lipid environment. In this chapter, we provide a guide to current methods for setting up and running simulations of membrane proteins and soluble, lipid-binding proteins, using standard atomistically detailed representations, as well as simplified, coarse-grained models. In addition, we outline recent studies that illustrate the power of the simulation approach in the context of biologically relevant lipid/protein interactions.

Dynamic visual noise reduces confidence in short-term memory for visual information.

PubMed

Kemps, Eva; Andrade, Jackie

2012-05-01

Previous research has shown effects of the visual interference technique, dynamic visual noise (DVN), on visual imagery, but not on visual short-term memory, unless retention of precise visual detail is required. This study tested the prediction that DVN does also affect retention of gross visual information, specifically by reducing confidence. Participants performed a matrix pattern memory task with three retention interval interference conditions (DVN, static visual noise and no interference control) that varied from trial to trial. At recall, participants indicated whether or not they were sure of their responses. As in previous research, DVN did not impair recall accuracy or latency on the task, but it did reduce recall confidence relative to static visual noise and no interference. We conclude that DVN does distort visual representations in short-term memory, but standard coarse-grained recall measures are insensitive to these distortions.

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

Dongil Chun; Dohyeon Kim; Kwangyong Eun

TiC-Ni-Mo cermet specimens were prepared by using a mixture of fine (1.5 [mu]m) and coarse (30 [mu]m) TiC powders. When the fraction of fine TiC particles was 80%, a (Ti,Mo,Ni)C complex carbide phase was observed deposited on the coarse TiC particles and resulted in a typical cored structure. As the fraction of fine TiC particles decreased, the coarse TiC particles exhibited a unique microstructural evolution with the development of a concave interface. This microstructural change of the coarse TiC grains can be explained in terms of the coherency strain energy.

Edgeworth streaming model for redshift space distortions

NASA Astrophysics Data System (ADS)

Uhlemann, Cora; Kopp, Michael; Haugg, Thomas

2015-09-01

We derive the Edgeworth streaming model (ESM) for the redshift space correlation function starting from an arbitrary distribution function for biased tracers of dark matter by considering its two-point statistics and show that it reduces to the Gaussian streaming model (GSM) when neglecting non-Gaussianities. We test the accuracy of the GSM and ESM independent of perturbation theory using the Horizon Run 2 N -body halo catalog. While the monopole of the redshift space halo correlation function is well described by the GSM, higher multipoles improve upon including the leading order non-Gaussian correction in the ESM: the GSM quadrupole breaks down on scales below 30 Mpc /h whereas the ESM stays accurate to 2% within statistical errors down to 10 Mpc /h . To predict the scale-dependent functions entering the streaming model we employ convolution Lagrangian perturbation theory (CLPT) based on the dust model and local Lagrangian bias. Since dark matter halos carry an intrinsic length scale given by their Lagrangian radius, we extend CLPT to the coarse-grained dust model and consider two different smoothing approaches operating in Eulerian and Lagrangian space, respectively. The coarse graining in Eulerian space features modified fluid dynamics different from dust while the coarse graining in Lagrangian space is performed in the initial conditions with subsequent single-streaming dust dynamics, implemented by smoothing the initial power spectrum in the spirit of the truncated Zel'dovich approximation. Finally, we compare the predictions of the different coarse-grained models for the streaming model ingredients to N -body measurements and comment on the proper choice of both the tracer distribution function and the smoothing scale. Since the perturbative methods we considered are not yet accurate enough on small scales, the GSM is sufficient when applied to perturbation theory.

Accurate coarse-grained models for mixtures of colloids and linear polymers under good-solvent conditions

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

D’Adamo, Giuseppe, E-mail: giuseppe.dadamo@sissa.it; Pelissetto, Andrea, E-mail: andrea.pelissetto@roma1.infn.it; Pierleoni, Carlo, E-mail: carlo.pierleoni@aquila.infn.it

2014-12-28

A coarse-graining strategy, previously developed for polymer solutions, is extended here to mixtures of linear polymers and hard-sphere colloids. In this approach, groups of monomers are mapped onto a single pseudoatom (a blob) and the effective blob-blob interactions are obtained by requiring the model to reproduce some large-scale structural properties in the zero-density limit. We show that an accurate parametrization of the polymer-colloid interactions is obtained by simply introducing pair potentials between blobs and colloids. For the coarse-grained (CG) model in which polymers are modelled as four-blob chains (tetramers), the pair potentials are determined by means of the iterative Boltzmannmore » inversion scheme, taking full-monomer (FM) pair correlation functions at zero-density as targets. For a larger number n of blobs, pair potentials are determined by using a simple transferability assumption based on the polymer self-similarity. We validate the model by comparing its predictions with full-monomer results for the interfacial properties of polymer solutions in the presence of a single colloid and for thermodynamic and structural properties in the homogeneous phase at finite polymer and colloid density. The tetramer model is quite accurate for q ≲ 1 (q=R{sup ^}{sub g}/R{sub c}, where R{sup ^}{sub g} is the zero-density polymer radius of gyration and R{sub c} is the colloid radius) and reasonably good also for q = 2. For q = 2, an accurate coarse-grained description is obtained by using the n = 10 blob model. We also compare our results with those obtained by using single-blob models with state-dependent potentials.« less

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

PubMed

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.

Wind-driven particle mobility on Mars: Insights from Mars Exploration Rover observations at "El Dorado" and surroundings at Gusev Crater

USGS Publications Warehouse

Sullivan, R.; Arvidson, R.; Bell, J.F.; Gellert, Ralf; Golombek, M.; Greeley, R.; Herkenhoff, K.; Johnson, J.; Thompson, S.; Whelley, P.; Wray, J.

2008-01-01

The ripple field known as 'El Dorado' was a unique stop on Spirit's traverse where dust-raising, active mafic sand ripples and larger inactive coarse-grained ripples interact, illuminating several long-standing issues of Martian dust mobility, sand mobility, and the origin of transverse aeolian ridges. Strong regional wind events endured by Spirit caused perceptible migration of ripple crests in deposits SSE of El Dorado, erasure of tracks in sandy areas, and changes to dust mantling the site. Localized thermal vortices swept across El Dorado, leaving paths of reduced dust but without perceptibly damaging nearly cohesionless sandy ripple crests. From orbit, winds responsible for frequently raising clay-sized dust into the atmosphere do not seem to significantly affect dunes composed of (more easily entrained) sand-sized particles, a long-standing paradox. This disparity between dust mobilization and sand mobilization on Mars is due largely to two factors: (1) dust occurs on the surface as fragile, low-density, sand-sized aggregates that are easily entrained and disrupted, compared with clay-sized air fall particles; and (2) induration of regolith is pervasive. Light-toned bed forms investigated at Gusev are coarse-grained ripples, an interpretation we propose for many of the smallest linear, light-toned bed forms of uncertain origin seen in high-resolution orbital images across Mars. On Earth, wind can organize bimodal or poorly sorted loose sediment into coarse-grained ripples. Coarse-grained ripples could be relatively common on Mars because development of durable, well-sorted sediments analogous to terrestrial aeolian quartz sand deposits is restricted by the lack of free quartz and limited hydraulic sediment processing. Copyright 2008 by the American Geophysical Union.

Kelp, cobbles, and currents: Biologic reduction of coarse grain entrainment stress

USGS Publications Warehouse

Masteller, Claire C; Finnegan, Noah J; Warrick, Jonathan; Miller, Ian M.

2015-01-01

Models quantifying the onset of sediment motion do not typically account for the effect of biotic processes because they are difficult to isolate and quantify in relation to physical processes. Here we investigate an example of the interaction of kelp (Order Laminariales) and coarse sediment transport in the coastal zone, where it is possible to directly quantify and test its effect. Kelp is ubiquitous along rocky coastlines and the impact on ecosystems has been well studied. We develop a physical model to explore the reduction in critical shear stress of large cobbles colonized by Nereocystis luetkeana, or bull kelp. Observations of coarse sediment motion at a site in the Strait of Juan de Fuca (northwest United States–Canada boundary channel) confirm the model prediction and show that kelp reduces the critical stress required for transport of a given grain size by as much as 92%, enabling annual coarse sediment transport rates comparable to those of fluvial systems. We demonstrate that biology is fundamental to the physical processes that shape the coastal zone in this setting.

Anomalous trapping of noble gases during sample crushing

NASA Astrophysics Data System (ADS)

Cox, S. E.; Miller, H.; Farley, K. A.; Hofmann, F.

2017-12-01

Fine-grained mineral samples are commonly analyzed for noble gas composition. Many coarse minerals contain inclusions that require that the samples be crushed and purified before analysis. Other samples are crushed because fine-grained samples may be degassed at lower temperature. And many rocks lack coarse mineral grains entirely. Protin et al. (2016) showed that crushed fine-grained olivine absorbs He from the atmosphere and retains it under heating to at least 900 degrees. We show that the act of crushing itself is responsible for the vast majority of this trapping. Samples crushed in the presence of pure He retain 25 times as much He as samples crushed in vacuum and immediately exposed to pure helium. We tested several ways to mitigate this problem, including acid leaching and crushing under a liquid. We find that crushing samples under water is the simplest, most effective way to avoid contamination with He during crushing. This approach resulted in no significant contamination of crushed fine-grained olivine, even when the submerged crushing was conducted under a headspace of pure He. Protin, M. (2016), et al. GCA 179, 76-88.

Methane gas hydrate effect on sediment acoustic and strength properties

USGS Publications Warehouse

Winters, W.J.; Waite, W.F.; Mason, D.H.; Gilbert, L.Y.; Pecher, I.A.

2007-01-01

To improve our understanding of the interaction of methane gas hydrate with host sediment, we studied: (1) the effects of gas hydrate and ice on acoustic velocity in different sediment types, (2) effect of different hydrate formation mechanisms on measured acoustic properties (3) dependence of shear strength on pore space contents, and (4) pore pressure effects during undrained shear.A wide range in acoustic p-wave velocities (Vp) were measured in coarse-grained sediment for different pore space occupants. Vp ranged from less than 1 km/s for gas-charged sediment to 1.77–1.94 km/s for water-saturated sediment, 2.91–4.00 km/s for sediment with varying degrees of hydrate saturation, and 3.88–4.33 km/s for frozen sediment. Vp measured in fine-grained sediment containing gas hydrate was substantially lower (1.97 km/s). Acoustic models based on measured Vp indicate that hydrate which formed in high gas flux environments can cement coarse-grained sediment, whereas hydrate formed from methane dissolved in the pore fluid may not.The presence of gas hydrate and other solid pore-filling material, such as ice, increased the sediment shear strength. The magnitude of that increase is related to the amount of hydrate in the pore space and cementation characteristics between the hydrate and sediment grains. We have found, that for consolidation stresses associated with the upper several hundred meters of sub-bottom depth, pore pressures decreased during shear in coarse-grained sediment containing gas hydrate, whereas pore pressure in fine-grained sediment typically increased during shear. The presence of free gas in pore spaces damped pore pressure response during shear and reduced the strengthening effect of gas hydrate in sands.

Texture and depositional history of near-surface alluvial deposits in the central part of the western San Joaquin Valley, California

USGS Publications Warehouse

Laudon, Julie; Belitz, Kenneth

1989-01-01

Saline conditions and associated high levels of selenium and other soluble trace elements in soil, shallow ground water, and agricultural drain water of the western San Joaquin Valley, California, have prompted a study of the texture of near-surface alluvial deposits in the central part of the western valley. Texture is characterized by the percentage of coarse-grained sediment present within a specified subsurface depth interval and is used as a basis for mapping the upper 50 feet of deposits. Resulting quantitative descriptions of the deposits are used to interpret the late Quaternary history of the area. Three hydrogeologic units--Coast Range alluvium, flood-basin deposits, and Sierran sand--can be recognized in the upper 50 feet of deposits in the central part of the western San Joaquin Valley. The upper 30 feet of Coast Range alluvium and the adjacent 5 to 35 feet of flood-basin deposits are predominantly fine grained. These fine-grained Coast Range deposits are underlain by coarse-grained channel deposits. The fine-grained flood basin deposits are underlain by coarse-grained Sierran sand. The extent and orientation of channel deposits below 20 feet in the Coast Range alluvium indicate that streams draining the Coast Range may have been tributary to the axial stream that deposited the Sierran sand and that streamflow may have been to the southeast. The fining-upward stratigraphic sequence in the upper 50 feet of deposits and the headward retreat of tributary stream channels from the valley trough with time support a recent hypothesis of climatic control of alluviation in the western San Joaquin Valley.

Momentum conserving Brownian dynamics propagator for complex soft matter fluids

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

Padding, J. T.; Briels, W. J.

2014-12-28

We present a Galilean invariant, momentum conserving first order Brownian dynamics scheme for coarse-grained simulations of highly frictional soft matter systems. Friction forces are taken to be with respect to moving background material. The motion of the background material is described by locally averaged velocities in the neighborhood of the dissolved coarse coordinates. The velocity variables are updated by a momentum conserving scheme. The properties of the stochastic updates are derived through the Chapman-Kolmogorov and Fokker-Planck equations for the evolution of the probability distribution of coarse-grained position and velocity variables, by requiring the equilibrium distribution to be a stationary solution.more » We test our new scheme on concentrated star polymer solutions and find that the transverse current and velocity time auto-correlation functions behave as expected from hydrodynamics. In particular, the velocity auto-correlation functions display a long time tail in complete agreement with hydrodynamics.« less

Cortical feedback signals generalise across different spatial frequencies of feedforward inputs.

PubMed

Revina, Yulia; Petro, Lucy S; Muckli, Lars

2017-09-22

Visual processing in cortex relies on feedback projections contextualising feedforward information flow. Primary visual cortex (V1) has small receptive fields and processes feedforward information at a fine-grained spatial scale, whereas higher visual areas have larger, spatially invariant receptive fields. Therefore, feedback could provide coarse information about the global scene structure or alternatively recover fine-grained structure by targeting small receptive fields in V1. We tested if feedback signals generalise across different spatial frequencies of feedforward inputs, or if they are tuned to the spatial scale of the visual scene. Using a partial occlusion paradigm, functional magnetic resonance imaging (fMRI) and multivoxel pattern analysis (MVPA) we investigated whether feedback to V1 contains coarse or fine-grained information by manipulating the spatial frequency of the scene surround outside an occluded image portion. We show that feedback transmits both coarse and fine-grained information as it carries information about both low (LSF) and high spatial frequencies (HSF). Further, feedback signals containing LSF information are similar to feedback signals containing HSF information, even without a large overlap in spatial frequency bands of the HSF and LSF scenes. Lastly, we found that feedback carries similar information about the spatial frequency band across different scenes. We conclude that cortical feedback signals contain information which generalises across different spatial frequencies of feedforward inputs. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

Tracing the Origins of Coarse Sediment in Steep Mountain Catchments

NASA Astrophysics Data System (ADS)

Lukens, C. E.; Riebe, C. S.; Shuster, D. L.; Sklar, L. S.; Beyeler, J. D.

2011-12-01

Where does coarse sediment come from? How long does it persist in channels? What can the origins of sediment tell us about erosional processes and particle comminution in hillslope soils and mountain streams? To address these questions, we present new apatite-helium (AHe) ages from coarse sediment in steep streams of the Sierra Nevada, California. The evolution of grain size in sediment reflects both the physical and chemical breakdown of particles as they travel downstream. It also should reflect the dominant mechanisms of landscape evolution within a watershed. Previous studies have exploited detrital thermochronology in tracing the origins of sand-sized particles; the approach uses AHe age distributions in the sand as a geochemical fingerprint that can be compared with age-elevation relationships in bedrock as an indicator of provenance. In steep catchments, however, sand-sized particles comprise only a fraction of the sediment on the bed, and therefore tell only part of the erosional story. Much can be learned by examining age distributions of coarser grain sizes. Source elevations of coarse particles, for instance, may help reveal the relative importance of erosional mechanisms. For example, if boulders are sourced at high elevations, rock fall and debris flows likely dominate their transport. Conversely, if boulders are sourced only at lower elevations (nearer the sample location), they are more likely produced locally, and thus break down in place. We show how hypotheses such as these can be tested using detrital thermochronology on coarse sediment. We show how our analysis of detrital apatite can be coupled with a numerical model of the evolution of grain-size distributions by particle breakdown and input from slopes. We elaborate on how this approach can shed new quantitative light on processes of sediment production, transport, and breakdown in mountainous settings.

Microstructure and critical strain of dynamic recrystallization of 6082 aluminum alloy in thermal deformation

NASA Astrophysics Data System (ADS)

Ren, W. W.; Xu, C. G.; Chen, X. L.; Qin, S. X.

2018-05-01

Using high temperature compression experiments, true stress true strain curve of 6082 aluminium alloy were obtained at the temperature 460°C-560°C and the strain rate 0.01 s-1-10 s-1. The effects of deformation temperature and strain rate on the microstructure are investigated; (‑∂lnθ/∂ε) ‑ ε curves are plotted based on σ-ε curve. Critical strains of dynamic recrystallization of 6082 aluminium alloy model were obtained. The results showed lower strain rates were beneficial to increase the volume fraction of recrystallization, the average recrystallized grain size was coarse; High strain rates are beneficial to refine average grain size, the volume fraction of dynamic recrystallized grain is less than that by using low strain rates. High temperature reduced the dislocation density and provided less driving force for recrystallization so that coarse grains remained. Dynamic recrystallization critical strain model and thermal experiment results can effectively predict recrystallization critical point of 6082 aluminium alloy during thermal deformation.

An Evaluation of a Borided Layer Formed on Ti-6Al-4V Alloy by Means of SMAT and Low-Temperature Boriding

PubMed Central

Yao, Quantong; Sun, Jian; Fu, Yuzhu; Tong, Weiping; Zhang, Hui

2016-01-01

In this paper, a nanocrystalline surface layer without impurities was fabricated on Ti-6Al-4V alloy by means of surface mechanical attrition treatment (SMAT). The grain size in the nanocrystalline layer is about 10 nm and grain morphology displays a random crystallographic orientation distribution. Subsequently, the low-temperature boriding behaviors (at 600 °C) of the SMAT sample, including the phase composition, microstructure, micro-hardness, and brittleness, were investigated in comparison with those of coarse-grained sample borided at 1100 °C. The results showed that the boriding kinetics could be significantly enhanced by SMAT, resulting in the formation of a nano-structured boride layers on Ti-6Al-4V alloy at lower temperature. Compared to the coarse-grained boriding sample, the SMAT boriding sample exhibits a similar hardness value, but improved surface toughness. The satisfactory surface toughness may be attributed to the boriding treatment that was carried out at lower temperature. PMID:28774115

Microstructural dependence of Barkhausen noise and magnetic relaxation in the weld HAZ of an RPV steel

NASA Astrophysics Data System (ADS)

Park, Duck-Gun; Kim, Cheol Gi; Hong, Jun-Hwa

2000-06-01

Magnetic Barkhausen noise and permeability spectra have been measured to characterize different microstructure regions such as coarse-grain region, fine-grain region, intercritical structure (composed of tempered martensite and bainite) within the heat-affected zone (HAZ) of SA508-3 steel weldments using simulated HAZ microstructure sample. The intercritical region and coarse-grained region can be distinguished from the BNE and relaxation frequency. The BNE was decreased in the martensite regions and increased in the bainite regions by the post-weld heat treatment (PWHT). The change of relaxation frequency also showed similar trends, but the rate of change was less than that of BNE. The behavior of BNE and permeability spectra on the corresponding microstructure can be explained in terms of carbide morphology and residual stress related with domain wall motion.

Research on the treatment of oily wastewater by coalescence technology.

PubMed

Li, Chunbiao; Li, Meng; Zhang, Xiaoyan

2015-01-01

Recently, oily wastewater treatment has become a hot research topic across the world. Among the common methods for oily wastewater treatment, coalescence is one of the most promising technologies because of its high efficiency, easy operation, smaller land coverage, and lower investment and operational costs. In this research, a new type of ceramic filter material was chosen to investigate the effects of some key factors including particle size of coarse-grained materials, temperature, inflow direction and inflow velocity of the reactor. The aim was to explore the optimum operating conditions for coarse-graining. Results of a series of tests showed that the optimum operating conditions were a combination of grain size 1-3 mm, water temperature 35 °C and up-flow velocity 8 m/h, which promised a maximum oil removal efficiency of 93%.

Characterization of mechanical unfolding intermediates of membrane proteins by coarse grained molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Yamada, Tatsuya; Mitaku, Shigeki; Yamato, Takahisa

2018-01-01

Single-molecule force spectroscopy by atomic force microscopy allows us to get insight into the mechanical unfolding of membrane proteins, and a typical experiment exhibits characteristic patterns on the force distance curves. The origin of these patterns, however, has not been fully understood yet. We performed coarse-grained simulation of the forced unfolding of halorodopsin, reproduced the characteristic features of the experimental force distance curves. A further examination near the membrane-water interface indicated the existence of a motif for the force peak formation, i.e., the occurrence of hydrophobic residues in the upper interface region and hydrophilic residues below the lower interface region.

Coarse-grained protein-protein stiffnesses and dynamics from all-atom simulations

NASA Astrophysics Data System (ADS)

Hicks, Stephen D.; Henley, C. L.

2010-03-01

Large protein assemblies, such as virus capsids, may be coarse-grained as a set of rigid units linked by generalized (rotational and stretching) harmonic springs. We present an ab initio method to obtain the elastic parameters and overdamped dynamics for these springs from all-atom molecular-dynamics simulations of one pair of units at a time. The computed relaxation times of this pair give a consistency check for the simulation, and we can also find the corrective force needed to null systematic drifts. As a first application we predict the stiffness of an HIV capsid layer and the relaxation time for its breathing mode.

Coarse-Grained Models for Protein-Cell Membrane Interactions

PubMed Central

Bradley, Ryan; Radhakrishnan, Ravi

2015-01-01

The physiological properties of biological soft matter are the product of collective interactions, which span many time and length scales. Recent computational modeling efforts have helped illuminate experiments that characterize the ways in which proteins modulate membrane physics. Linking these models across time and length scales in a multiscale model explains how atomistic information propagates to larger scales. This paper reviews continuum modeling and coarse-grained molecular dynamics methods, which connect atomistic simulations and single-molecule experiments with the observed microscopic or mesoscale properties of soft-matter systems essential to our understanding of cells, particularly those involved in sculpting and remodeling cell membranes. PMID:26613047

The self-assembly of particles with isotropic interactions: Using DNA coated colloids to create designer nanomaterials

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

Thompson, R. B.; Dion, S.; Konigslow, K. von

Self-consistent field theory equations are presented that are suitable for use as a coarse-grained model for DNA coated colloids, polymer-grafted nanoparticles and other systems with approximately isotropic interactions. The equations are generalized for arbitrary numbers of chemically distinct colloids. The advantages and limitations of such a coarse-grained approach for DNA coated colloids are discussed, as are similarities with block copolymer self-assembly. In particular, preliminary results for three species self-assembly are presented that parallel results from a two dimensional ABC triblock copolymer phase. The possibility of incorporating crystallization, dynamics, inverse statistical mechanics and multiscale modelling techniques are discussed.

Application of a coarse-grained model for DNA to homo- and heterogeneous melting equilibria

NASA Astrophysics Data System (ADS)

Tito, Nicholas B.; Stubbs, John M.

2010-01-01

Configurational-bias Monte Carlo simulations were carried out on deoxyribonucleic acid (DNA) decamers using a coarse-grained molecular model. The effects of single mutations on the melting transition were investigated as were heterogeneous systems with immobilization of one strand on a surface, both with and without a spacer. The destabilizing effect of an internal mutation is attributed to a lack of cooperativity, which acts through a hydrogen bonding nucleotide's restriction of the conformational freedom of neighboring bases. A surface-oligomer spacer is necessary for duplex stability with the destabilizing effect of the surface coinciding with the volume it excludes.

Molecular dynamics simulation of water in and around carbon nanotubes: A coarse-grained description

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

Pantawane, Sanwardhini; Choudhury, Niharendu, E-mail: nihcho@barc.gov.in

2016-05-23

In the present study, we intend to investigate behaviour of water in and around hydrophobic open ended carbon nanotubes (CNTs) using a coarse-grained, core-softened model potential for water. The model potential considered here for water has recently been shown to successfully reproduce dynamic, thermodynamic and structural anomalies of water. The epitome of the study is to understand the incarceration of this coarse-grained water in a single-file carbon nanotube. In order to examine the effect of fluid-water van der Waals interaction on the structure of fluid in and around the nanotube, we have simulated three different CNT-water systems with varying degreemore » of solute-water dispersion interaction. The analyses of the radial one-particle density profiles reveal varying degree of permeation and wetting of the CNT interior depending on the degree of fluid-solute attractive van der Waals interaction. A peak in the radial density profile slightly off the nanotube axis signifies a zigzag chain of water molecule around the CNT axis. The average numbers of water molecules inside the CNT have been shown to increase with the increase in fluid-water attractive dispersion interaction.« less

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

Chen, Aiying; Liu, Jiabin; Wang, Hongtao

Gradient materials often have attractive mechanical properties that outperform uniform microstructure counterparts. It remains a difficult task to investigate and compare the performance of various gradient microstructures due to the difficulty of fabrication, the wide range of length scales involved, and their respective volume percentage variations. We have investigated four types of gradient microstructures in 304 stainless steels that utilize submicrotwins, nanotwins, nanocrystalline-, ultrafine- and coarse-grains as building blocks. Tensile tests reveal that the gradient microstructure consisting of submicrotwins and nanotwins has a persistent and stable work hardening rate and yields an impressive combination of high strength and high ductility,more » leading to a toughness that is nearly 50% higher than that of the coarse-grained counterpart. Ex- and in-situ transmission electron microscopy indicates that nanoscale and submicroscale twins help to suppress and limit martensitic phase transformation via the confinement of martensite within the twin lamellar. Twinning and detwinning remain active during tensile deformation and contribute to the work hardening behavior. We discuss the advantageous properties of using submicrotwins as the main load carrier and nanotwins as the strengthening layers over those coarse and nanocrystalline grains. Furthermore, our work uncovers a new gradient design strategy to help metals and alloys achieve high strength and high ductility.« less

"Martinizing" the Variational Implicit Solvent Method (VISM): Solvation Free Energy for Coarse-Grained Proteins.

PubMed

Ricci, Clarisse G; Li, Bo; Cheng, Li-Tien; Dzubiella, Joachim; McCammon, J Andrew

2017-07-13

Solvation is a fundamental driving force in many biological processes including biomolecular recognition and self-assembly, not to mention protein folding, dynamics, and function. The variational implicit solvent method (VISM) is a theoretical tool currently developed and optimized to estimate solvation free energies for systems of very complex topology, such as biomolecules. VISM's theoretical framework makes it unique because it couples hydrophobic, van der Waals, and electrostatic interactions as a functional of the solvation interface. By minimizing this functional, VISM produces the solvation interface as an output of the theory. In this work, we push VISM to larger scale applications by combining it with coarse-grained solute Hamiltonians adapted from the MARTINI framework, a well-established mesoscale force field for modeling large-scale biomolecule assemblies. We show how MARTINI-VISM ( M VISM) compares with atomistic VISM ( A VISM) for a small set of proteins differing in size, shape, and charge distribution. We also demonstrate M VISM's suitability to study the solvation properties of an interesting encounter complex, barnase-barstar. The promising results suggest that coarse-graining the protein with the MARTINI force field is indeed a valuable step to broaden VISM's and MARTINI's applications in the near future.

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

Heinemann, Thomas, E-mail: thomas.heinemann@tu-berlin.de; Klapp, Sabine H. L., E-mail: klapp@physik.tu-berlin.de; Palczynski, Karol, E-mail: karol.palczynski@helmholtz-berlin.de

We present an approach for calculating coarse-grained angle-resolved effective pair potentials for uniaxial molecules. For integrating out the intramolecular degrees of freedom we apply umbrella sampling and steered dynamics techniques in atomistically-resolved molecular dynamics (MD) computer simulations. Throughout this study we focus on disk-like molecules such as coronene. To develop the methods we focus on integrating out the van der Waals and intramolecular interactions, while electrostatic charge contributions are neglected. The resulting coarse-grained pair potential reveals a strong temperature and angle dependence. In the next step we fit the numerical data with various Gay-Berne-like potentials to be used in moremore » efficient simulations on larger scales. The quality of the resulting coarse-grained results is evaluated by comparing their pair and many-body structure as well as some thermodynamic quantities self-consistently to the outcome of atomistic MD simulations of many-particle systems. We find that angle-resolved potentials are essential not only to accurately describe crystal structures but also for fluid systems where simple isotropic potentials start to fail already for low to moderate packing fractions. Further, in describing these states it is crucial to take into account the pronounced temperature dependence arising in selected pair configurations due to bending fluctuations.« less

Gay-Berne and electrostatic multipole based coarse-grain potential in implicit solvent

NASA Astrophysics Data System (ADS)

Wu, Johnny; Zhen, Xia; Shen, Hujun; Li, Guohui; Ren, Pengyu

2011-10-01

A general, transferable coarse-grain (CG) framework based on the Gay-Berne potential and electrostatic point multipole expansion is presented for polypeptide simulations. The solvent effect is described by the Generalized Kirkwood theory. The CG model is calibrated using the results of all-atom simulations of model compounds in solution. Instead of matching the overall effective forces produced by atomic models, the fundamental intermolecular forces such as electrostatic, repulsion-dispersion, and solvation are represented explicitly at a CG level. We demonstrate that the CG alanine dipeptide model is able to reproduce quantitatively the conformational energy of all-atom force fields in both gas and solution phases, including the electrostatic and solvation components. Replica exchange molecular dynamics and microsecond dynamic simulations of polyalanine of 5 and 12 residues reveal that the CG polyalanines fold into "alpha helix" and "beta sheet" structures. The 5-residue polyalanine displays a substantial increase in the "beta strand" fraction relative to the 12-residue polyalanine. The detailed conformational distribution is compared with those reported from recent all-atom simulations and experiments. The results suggest that the new coarse-graining approach presented in this study has the potential to offer both accuracy and efficiency for biomolecular modeling.

TMFF-A Two-Bead Multipole Force Field for Coarse-Grained Molecular Dynamics Simulation of Protein.

PubMed

Li, Min; Liu, Fengjiao; Zhang, John Z H

2016-12-13

Coarse-grained (CG) models are desirable for studying large and complex biological systems. In this paper, we propose a new two-bead multipole force field (TMFF) in which electric multipoles up to the quadrupole are included in the CG force field. The inclusion of electric multipoles in the proposed CG force field enables a more realistic description of the anisotropic electrostatic interactions in the protein system and, thus, provides an improvement over the standard isotropic two-bead CG models. In order to test the accuracy of the new CG force field model, extensive molecular dynamics simulations were carried out for a series of benchmark protein systems. These simulation studies showed that the TMFF model can realistically reproduce the structural and dynamical properties of proteins, as demonstrated by the close agreement of the CG results with those from the corresponding all-atom simulations in terms of root-mean-square deviations (RMSDs) and root-mean-square fluctuations (RMSFs) of the protein backbones. The current two-bead model is highly coarse-grained and is 50-fold more efficient than all-atom method in MD simulation of proteins in explicit water.

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

PubMed

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.

Physics-based statistical learning approach to mesoscopic model selection.

PubMed

Taverniers, Søren; Haut, Terry S; Barros, Kipton; Alexander, Francis J; Lookman, Turab

2015-11-01

In materials science and many other research areas, models are frequently inferred without considering their generalization to unseen data. We apply statistical learning using cross-validation to obtain an optimally predictive coarse-grained description of a two-dimensional kinetic nearest-neighbor Ising model with Glauber dynamics (GD) based on the stochastic Ginzburg-Landau equation (sGLE). The latter is learned from GD "training" data using a log-likelihood analysis, and its predictive ability for various complexities of the model is tested on GD "test" data independent of the data used to train the model on. Using two different error metrics, we perform a detailed analysis of the error between magnetization time trajectories simulated using the learned sGLE coarse-grained description and those obtained using the GD model. We show that both for equilibrium and out-of-equilibrium GD training trajectories, the standard phenomenological description using a quartic free energy does not always yield the most predictive coarse-grained model. Moreover, increasing the amount of training data can shift the optimal model complexity to higher values. Our results are promising in that they pave the way for the use of statistical learning as a general tool for materials modeling and discovery.

Shock simulations of a single-site coarse-grain RDX model using the dissipative particle dynamics method with reactivity

NASA Astrophysics Data System (ADS)

Sellers, Michael S.; Lísal, Martin; Schweigert, Igor; Larentzos, James P.; Brennan, John K.

2017-01-01

In discrete particle simulations, when an atomistic model is coarse-grained, a tradeoff is made: a boost in computational speed for a reduction in accuracy. The Dissipative Particle Dynamics (DPD) methods help to recover lost accuracy of the viscous and thermal properties, while giving back a relatively small amount of computational speed. Since its initial development for polymers, one of the most notable extensions of DPD has been the introduction of chemical reactivity, called DPD-RX. In 2007, Maillet, Soulard, and Stoltz introduced implicit chemical reactivity in DPD through the concept of particle reactors and simulated the decomposition of liquid nitromethane. We present an extended and generalized version of the DPD-RX method, and have applied it to solid hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX). Demonstration simulations of reacting RDX are performed under shock conditions using a recently developed single-site coarse-grain model and a reduced RDX decomposition mechanism. A description of the methods used to simulate RDX and its transition to hot product gases within DPD-RX is presented. Additionally, we discuss several examples of the effect of shock speed and microstructure on the corresponding material chemistry.

Anomalous waterlike behavior in spherically-symmetric water models optimized with the relative entropy.

PubMed

Chaimovich, Aviel; Shell, M Scott

2009-03-28

Recent efforts have attempted to understand many of liquid water's anomalous properties in terms of effective spherically-symmetric pairwise molecular interactions entailing two characteristic length scales (so-called "core-softened" potentials). In this work, we examine the extent to which such simple descriptions of water are representative of the true underlying interactions by extracting coarse-grained potential functions that are optimized to reproduce the behavior of an all-atom model. To perform this optimization, we use a novel procedure based upon minimizing the relative entropy, a quantity that measures the extent to which a coarse-grained configurational ensemble overlaps with a reference all-atom one. We show that the optimized spherically-symmetric water models exhibit notable variations with the state conditions at which they were optimized, reflecting in particular the shifting accessibility of networked hydrogen bonding interactions. Moreover, we find that water's density and diffusivity anomalies are only reproduced when the effective coarse-grained potentials are allowed to vary with state. Our results therefore suggest that no state-independent spherically-symmetric potential can fully capture the interactions responsible for water's unique behavior; rather, the particular way in which the effective interactions vary with temperature and density contributes significantly to anomalous properties.

Parameterizing the Morse Potential for Coarse-Grained Modeling of Blood Plasma

PubMed Central

Zhang, Na; Zhang, Peng; Kang, Wei; Bluestein, Danny; Deng, Yuefan

2014-01-01

Multiscale simulations of fluids such as blood represent a major computational challenge of coupling the disparate spatiotemporal scales between molecular and macroscopic transport phenomena characterizing such complex fluids. In this paper, a coarse-grained (CG) particle model is developed for simulating blood flow by modifying the Morse potential, traditionally used in Molecular Dynamics for modeling vibrating structures. The modified Morse potential is parameterized with effective mass scales for reproducing blood viscous flow properties, including density, pressure, viscosity, compressibility and characteristic flow dynamics of human blood plasma fluid. The parameterization follows a standard inverse-problem approach in which the optimal micro parameters are systematically searched, by gradually decoupling loosely correlated parameter spaces, to match the macro physical quantities of viscous blood flow. The predictions of this particle based multiscale model compare favorably to classic viscous flow solutions such as Counter-Poiseuille and Couette flows. It demonstrates that such coarse grained particle model can be applied to replicate the dynamics of viscous blood flow, with the advantage of bridging the gap between macroscopic flow scales and the cellular scales characterizing blood flow that continuum based models fail to handle adequately. PMID:24910470

A coarse-grained model to study calcium activation of the cardiac thin filament

NASA Astrophysics Data System (ADS)

Zhang, Jing; Schwartz, Steven

2015-03-01

Familial hypertrophic cardiomyopathy (FHC) is one of the most common heart disease caused by genetic mutations. Cardiac muscle contraction and relaxation involve regulation of crossbridge binding to the cardiac thin filament, which regulates actomyosin interactions through calcium-dependent alterations in the dynamics of cardiac troponin (cTn) and tropomyosin (Tm). An atomistic model of cTn complex interacting with Tm has been studied by our group. A more realistic model requires the inclusion of the dynamics of actin filament, which is almost 6 times larger than cTn and Tm in terms of atom numbers, and extensive sampling of the model becomes very resource-demanding. By using physics-based protein united-residue force field, we introduce a coarse-grained model to study the calcium activation of the thin filament resulting from cTn's allosteric regulation of Tm dynamics on actin. The time scale is much longer than that of all-atom molecular dynamics simulation because of the reduction of the degrees of freedom. The coarse-grained model is a good template for studying cardiac thin filament mutations that cause FHC, and reduces the cost of computational resources.

Transferable Coarse-Grained Models for Ionic Liquids.

PubMed

Wang, Yanting; Feng, Shulu; Voth, Gregory A

2009-04-14

The effective force coarse-graining (EF-CG) method was applied to the imidazolium-based nitrate ionic liquids with various alkyl side-chain lengths. The nonbonded EF-CG forces for the ionic liquid with a short side chain were extended to generate the nonbonded forces for the ionic liquids with longer side chains. The EF-CG force fields for the ionic liquids exhibit very good transferability between different systems at various temperatures and are suitable for investigating the mesoscopic structural properties of this class of ionic liquids. The good additivity and ease of manipulation of the EF-CG force fields can allow for an inverse design methodology of ionic liquids at the coarse-grained level. With the EF-CG force field, the molecular dynamics (MD) simulation at a very large scale has been performed to check the significance of finite size effects on the structural properties. From these MD simulation results, it can be concluded that the finite size effect on the phenomenon of ionic liquid spatial heterogeneity (Wang, Y.; Voth, G. A. J. Am. Chem. Soc. 2005, 127, 12192) is small and that this phenomenon is indeed a nanostructural behavior which leads to the experimentally observed mesoscopic heterogeneous structure of ionic liquids.

Variable-free exploration of stochastic models: a gene regulatory network example.

PubMed

Erban, Radek; Frewen, Thomas A; Wang, Xiao; Elston, Timothy C; Coifman, Ronald; Nadler, Boaz; Kevrekidis, Ioannis G

2007-04-21

Finding coarse-grained, low-dimensional descriptions is an important task in the analysis of complex, stochastic models of gene regulatory networks. This task involves (a) identifying observables that best describe the state of these complex systems and (b) characterizing the dynamics of the observables. In a previous paper [R. Erban et al., J. Chem. Phys. 124, 084106 (2006)] the authors assumed that good observables were known a priori, and presented an equation-free approach to approximate coarse-grained quantities (i.e., effective drift and diffusion coefficients) that characterize the long-time behavior of the observables. Here we use diffusion maps [R. Coifman et al., Proc. Natl. Acad. Sci. U.S.A. 102, 7426 (2005)] to extract appropriate observables ("reduction coordinates") in an automated fashion; these involve the leading eigenvectors of a weighted Laplacian on a graph constructed from network simulation data. We present lifting and restriction procedures for translating between physical variables and these data-based observables. These procedures allow us to perform equation-free, coarse-grained computations characterizing the long-term dynamics through the design and processing of short bursts of stochastic simulation initialized at appropriate values of the data-based observables.

An exactly solvable coarse-grained model for species diversity

NASA Astrophysics Data System (ADS)

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.

Nonlocal equation for the superconducting gap parameter

NASA Astrophysics Data System (ADS)

Simonucci, S.; Strinati, G. Calvanese

2017-08-01

The properties are considered in detail of a nonlocal (integral) equation for the superconducting gap parameter, which is obtained by a coarse-graining procedure applied to the Bogoliubov-de Gennes (BdG) equations over the whole coupling-versus-temperature phase diagram associated with the superfluid phase. It is found that the limiting size of the coarse-graining procedure, which is dictated by the range of the kernel of this integral equation, corresponds to the size of the Cooper pairs over the whole coupling-versus-temperature phase diagram up to the critical temperature, even when Cooper pairs turn into composite bosons on the BEC side of the BCS-BEC crossover. A practical method is further implemented to solve numerically this integral equation in an efficient way, which is based on a novel algorithm for calculating the Fourier transforms. Application of this method to the case of an isolated vortex, throughout the BCS-BEC crossover and for all temperatures in the superfluid phase, helps clarifying the nature of the length scales associated with a single vortex and the kinds of details that are in practice disposed off by the coarse-graining procedure on the BdG equations.

Reconciling Structural and Thermodynamic Predictions Using All-Atom and Coarse-Grain Force Fields: The Case of Charged Oligo-Arginine Translocation into DMPC Bilayers

PubMed Central

2015-01-01

Using the translocation of short, charged cationic oligo-arginine peptides (mono-, di-, and triarginine) from bulk aqueous solution into model DMPC bilayers, we explore the question of the similarity of thermodynamic and structural predictions obtained from molecular dynamics simulations using all-atom and Martini coarse-grain force fields. Specifically, we estimate potentials of mean force associated with translocation using standard all-atom (CHARMM36 lipid) and polarizable and nonpolarizable Martini force fields, as well as a series of modified Martini-based parameter sets. We find that we are able to reproduce qualitative features of potentials of mean force of single amino acid side chain analogues into model bilayers. In particular, modifications of peptide–water and peptide–membrane interactions allow prediction of free energy minima at the bilayer–water interface as obtained with all-atom force fields. In the case of oligo-arginine peptides, the modified parameter sets predict interfacial free energy minima as well as free energy barriers in almost quantitative agreement with all-atom force field based simulations. Interfacial free energy minima predicted by a modified coarse-grained parameter set are −2.51, −4.28, and −5.42 for mono-, di-, and triarginine; corresponding values from all-atom simulations are −0.83, −3.33, and −3.29, respectively, all in units of kcal/mol. We found that a stronger interaction between oligo-arginine and the membrane components and a weaker interaction between oligo-arginine and water are crucial for producing such minima in PMFs using the polarizable CG model. The difference between bulk aqueous and bilayer center states predicted by the modified coarse-grain force field are 11.71, 14.14, and 16.53 kcal/mol, and those by the all-atom model are 6.94, 8.64, and 12.80 kcal/mol; those are of almost the same order of magnitude. Our simulations also demonstrate a remarkable similarity in the structural aspects of the ensemble of configurations generated using the all-atom and coarse-grain force fields. Both resolutions show that oligo-arginine peptides adopt preferential orientations as they translocate into the bilayer. The guiding theme centers on charged groups maintaining coordination with polar and charged bilayer components as well as local water. We also observe similar behaviors related with membrane deformations. PMID:25290376

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

PubMed

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 front, which cannot be accounted for by the coarse-grained model. Such fluctuations have non-trivial effects on the wave velocity. Beyond the development of a new hybrid method, we thus conclude that birth-rate fluctuations are central to a quantitatively accurate description of invasive phenomena such as tumour growth.

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

NASA Astrophysics Data System (ADS)

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 front, which cannot be accounted for by the coarse-grained model. Such fluctuations have non-trivial effects on the wave velocity. Beyond the development of a new hybrid method, we thus conclude that birth-rate fluctuations are central to a quantitatively accurate description of invasive phenomena such as tumour growth.

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

PubMed

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

2014-10-16

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

Surge Driven Return Flow Results in Deposition of Coarse Grain Horizons Archiving a 4000 Year Record of Extreme Storm Events, Cape Cod, Massachusetts

NASA Astrophysics Data System (ADS)

Maio, C. V.; Donnelly, J. P.; Sullivan, R.; Weidman, C. R.; Sheremet, V.

2014-12-01

The brevity of the instrumental record and lack of detailed historical accounts is a limiting factor in our understanding of the relationship between climate change and the frequency and intensity of extreme storm events. This study applied paleotempestologic and hydrographic methods to identify the mechanisms of storm-induced coarse grain deposition and reconstruct a late Holocene storm record within Waquoit Bay, Massachusetts. Three sediment cores (6.0 m, 8.4 m, and 8.2 m) were collected in 3 m of water using a vibracore system. Grain sizes were measured along core to identify coarse grain anomalies that serve as a proxy for past storm events. An historical age model (1620-2011 AD) was developed based on Pb pollution chronomarkers derived from X-Ray Florescence bulk Pb data, equating to a sedimentation rate of 8-8.3 mm/yr (R2 = 0.99). A long-term (4000 to 275 years before present) sedimentation rate of 1.1-1.4 mm/yr (R2 = 0.89) was calculated based on twenty-four continuous flow atomic mass spectrometry 14C ages of marine bivalves. To determine hydrographic conditions within the embayment during storm events current meters and tide gauges were deployed during Hurricane Irene (2011) which measured a storm surge of 88 cm above mean sea level. The buildup of storm water against the landward shoreline resulted in a measured 10 cm/s seaward moving bottom current capable of transporting coarse sand eroded from the adjacent shoreface into the coring site. Modeled surges for eleven modern and historic storm events ranged in height from 0.37 m (2011) to 3.72 m (1635) above mean high water. The WAQ1, WAQ2, and WAQ3 cores recorded a total of 89, 139, and 137 positive anomalies that exceeded the lower threshold and 15, 34, and 12 that exceeded the upper threshold respectively. Events recorded during the historic period coincide with documented storm events. The mean frequency within the three cores applying the lower threshold was 2.6 events per century, while applying the upper threshold was 0.44 events per century. The study has identified a previously understudied transport mechanism for the formation of storm-induced coarse grain horizons and highlighted some of the challenges to utilizing shallow water embayments as sites for storm reconstructions.

Microstructural and petrophysical characterization of a "structurally oversimplified" fault zone in poorly lithified sands: evidence for a coseismic rupture?

NASA Astrophysics Data System (ADS)

Balsamo, Fabrizio; Storti, Fabrizio

2010-05-01

We studied an extensional fault zone developed in poorly lithified, quartz-rich high porosity sandy sediments of the seismically active Crotone basin (southern Italy). The fault zone cuts across interlayered fine- to coarse-grained sands and consists of a cm-thick, discrete fault core embedded in virtually undeformed wall sediments. Consequently, it can be described as "structurally oversimplified" due to the lack of footwall and hanging wall damage zones. We acquired microstructural, grain size, grain shape, porosity, mineralogical and permeability data to investigate the influence of initial sedimentological characteristics of sands on the final faulted granular products and related hydrologic properties. Faulting evolves by a general grain size and porosity reduction with a combination of intragranular fracturing, spalling, and flaking of grain edges, irrespective of grain mineralogy. The dominance of cataclasis, also confirmed by fractal dimensions >2.6, is generally not expected at a deformation depth <1 km. Coarse-grained sand shows a much higher comminution intensity, grain shape variations and permeability drop than fine-grained sands. This is because coarser aggregates have (i) fewer grain-to-grain contacts for a given area, which results in higher stress concentration at contact points, and (ii) a higher probability of pre-existing intragranular microstructural defects that result in a lower grain strength. The peculiar structural architecture, the dominance of cataclasis over non-destructive particulate flow, and the compositional variations of clay minerals in the fault core, strongly suggest that the studied fault zone developed by a coseismic rupture.

Description and correlation of reservoir heterogenity within the Big Injun sandstone, Granny Creek field, West Virginia

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

Vargo, A.; McDowell, R.; Matchen, D.

1992-01-01

The Granny Creek field (approximately 6 sq. miles in area), located in Clay and Roane counties, West Virginia, produces oil from the Big Injun sandstone (Lower Mississippian). Analysis of 15 cores, 22 core analyses, and approximately 400 wireline logs (gamma ray and bulk density) show that the Big Injun (approximately 12 to 55 feet thick) can be separated into an upper, coarse-grained sandstone and a lower, fine-grained sandstone. The Big Injun is truncated by an erosional unconformity of Early to Middle Mississippian age which removes the coarse-grain upper unit in the northwest portion of the field. The cores show nodulesmore » and zones (1 inch to 6 feet thick) of calcite and siderite cement. Where the cements occur as zones, porosity and permeability are reduced. Thin shales (1 inch to 1 foot thick) are found in the coarse-grained member of the Big Injun, whereas the bottom of the fine-grained, lower member contains intertongues of dark shale which cause pinchouts in porosity at the bottom of the reservoir. Calcite and siderite cement are recognized on wireline logs as high bulk density zones that form horizontal, inclined, and irregular pods of impermeable sandstone. At a 400 foot well spacing, pods may be confined to a single well or encompass as many as 30 wells creating linear and irregular barriers to flow. These pods increase the length of the fluid flow path and may divide the reservoir into discrete compartments. The combination of sedimentologic and diagenetic features contribute to the heterogeneity observed in the field.« less

Texture evolution during thermomechanical processing in rare earth free magnesium alloys

NASA Astrophysics Data System (ADS)

Miller, Victoria Mayne

The use of wrought magnesium alloys is highly desirable for a wide range of applications where low component weight is desirable due to the high specific strength and stiffness the alloys can achieve. However, the implementation of wrought magnesium has been hindered by the limited room temperature formability which typically results from deformation processing. This work identifies opportunities for texture modification during thermomechanical processing of conventional (rare earth free) magnesium alloys via a combination of experimental investigation and polycrystal plasticity simulations. During deformation, it is observed that a homogeneous distribution of coarse intermetallic particles efficiently weakens deformation texture at all strain levels, while a highly inhomogeneous particle distribution is only effective at high strains. The particle deformation effects are complemented by the addition of alkaline earth solute, which modifies the relative deformation mode activity. During recrystallization, grains with basal orientations recrystallize more readily than off-basal grains, despite similar levels of internal misorientation. Dislocation substructure investigations revealed that this is a result of enhanced nucleation in the basal grains due to the dominance of prismatic slip. This dissertation identifies avenues to enhance the potential formability of magnesium alloys during thermomechanical processing by minimizing the evolved texture strength. The following are the identified key aspects of microstructural control: -Maintaining a fine grain size, likely via Zener pinning, to favorably modify deformation mode activity and homogenize deformation. -Developing a coarse, homogeneously distributed population of coarse intermetallic particles to promote a diffuse deformation texture. -Minimizing the activity of prismatic slip to retard the recrystallization of grains with basal orientations, allowing the development of a more diffuse recrystallization texture.

The Grain-size Patchiness of Braided Gravel-Bed Streams - example of the Urumqi River (northeast Tian Shan, China)

NASA Astrophysics Data System (ADS)

Guerit, L.; Barrier, L.; Narteau, C.; Métivier, F.; Liu, Y.; Lajeunesse, E.; Gayer, E.; Meunier, P.; Malverti, L.; Ye, B.

2014-02-01

In gravel-bed rivers, sediments are often sorted into patches of different grain-sizes, but in braided streams, the link between this sorting and the channel morpho-sedimentary elements is still unclear. In this study, the size of the bed sediment in the shallow braided gravel-bed Urumqi River is characterized by surface-count and volumetric sampling methods. Three morpho-sedimentary elements are identified in the active threads of the river: chutes at flow constrictions, which pass downstream to anabranches and bars at flow expansions. The surface and surface-layer grain-size distributions of these three elements show that they correspond to only two kinds of grain-size patches: (1) coarse-grained chutes, coarser than the bulk river bed, and (2) finer-grained anabranches and bars, consistent with the bulk river bed. In cross-section, the chute patches are composed of one coarse-grained top layer, which can be interpreted as a local armour layer overlying finer deposits. In contrast, the grain size of the bar-anabranch patches is finer and much more homogeneous in depth than the chute patches. Those patches, which are features of lateral and vertical sorting associated to the transport dynamics that build braided patterns, may be typical of active threads in shallow gravel-bed rivers and should be considered in future works on sorting processes and their geomorphologic and stratigraphic results.

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

PubMed

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.

Initial stage corrosion of nanocrystalline copper particles and thin films

NASA Astrophysics Data System (ADS)

Tao, Weimin

1997-12-01

Corrosion behavior is an important issue in nanocrystalline materials research and development. A very fine grain size is expected to have significant effects on the corrosion resistance of these novel materials. However, both the macroscopic corrosion properties and the corresponding structure evolution during corrosion have not been fully studied. Under such circumstances, conducting fundamental research in this area is important and necessary. In this study, high purity nanocrystalline and coarse-grained copper were selected as our sample material, sodium nitrite aqueous solution at room temperature and air at a high temperature were employed as corrosive environments. The weight loss testing and electrochemical methods were used to obtain the macroscopic corrosion properties, whereas the high resolution transmission electron microscope was employed for the structure analysis. The weight loss tests indicate that the corrosion rate of nanocrystalline copper is about 5 times higher than that of coarse-grained copper at the initial stage of corrosion. The electrochemical measurements show that the corrosion potential of the nanocrystalline copper has a 230 mV negative shift in comparison with that of the coarse-grained copper. The nanocrystalline copper also exhibits a significantly higher exchange current density than the coarse-grained copper. High resolution TEM revealed that the surface structure changes at the initial stage of corrosion. It was found that the first copper oxide layer formed on the surface of nanocrystalline copper thin film contains a large density of high angle grain boundaries, whereas that formed on the surface of coarse-grained copper shows highly oriented oxide nuclei and appears to show a strong tendency for forming low angle grain boundaries. A correlation between the macroscopic corrosion properties and the structure characteristics is proposed for the nanocrystalline copper based on the concept of the "apparent" exchange current density associated with mass transport of ions in the oxide layer. A hypothesis is developed that the high corrosion rate of the nanocrystalline copper is closely associated with the structure of the copper oxide layer. Therefore, a high "apparent" exchange current density for the nanocrystalline copper is associated with the high angle grain boundary structure in the initial oxide layer. Additional structure analysis was also carried out: (a) High resolution TEM imaging has provided a cross sectional view of the epitaxial interface between nanocrystalline copper and copper (I) oxide and explicitly discloses the presence of interface defects such as misfit dislocations. Based on this observation, a mechanism was proposed to explain the Cu/Cusb2O interface misfit accommodation. This appears to be the first time this interface has been directly examined. (b) A nanocrystalline analogue to a cross-section of Gwathmey's copper single crystal sphere was revealed by high resolution TEM imaging. A partially oxidized nanocrystalline copper particle is used to examine the variation of the Cu/Cusb2O orientation relationship with respect to changes in surface orientation. A new orientation relationship, Cu (011) //Cusb2O (11), ˜ Cu(011)//Cusb2O(111), was found for the oxidation of nanocrystalline copper.

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics-Monte Carlo Simulations Guided by a Coarse-Grained Model.

PubMed

Chen, Yunjie; Roux, Benoît

2015-08-11

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water.

Enhanced Sampling of an Atomic Model with Hybrid Nonequilibrium Molecular Dynamics—Monte Carlo Simulations Guided by a Coarse-Grained Model

PubMed Central

2015-01-01

Molecular dynamics (MD) trajectories based on a classical equation of motion provide a straightforward, albeit somewhat inefficient approach, to explore and sample the configurational space of a complex molecular system. While a broad range of techniques can be used to accelerate and enhance the sampling efficiency of classical simulations, only algorithms that are consistent with the Boltzmann equilibrium distribution yield a proper statistical mechanical computational framework. Here, a multiscale hybrid algorithm relying simultaneously on all-atom fine-grained (FG) and coarse-grained (CG) representations of a system is designed to improve sampling efficiency by combining the strength of nonequilibrium molecular dynamics (neMD) and Metropolis Monte Carlo (MC). This CG-guided hybrid neMD-MC algorithm comprises six steps: (1) a FG configuration of an atomic system is dynamically propagated for some period of time using equilibrium MD; (2) the resulting FG configuration is mapped onto a simplified CG model; (3) the CG model is propagated for a brief time interval to yield a new CG configuration; (4) the resulting CG configuration is used as a target to guide the evolution of the FG system; (5) the FG configuration (from step 1) is driven via a nonequilibrium MD (neMD) simulation toward the CG target; (6) the resulting FG configuration at the end of the neMD trajectory is then accepted or rejected according to a Metropolis criterion before returning to step 1. A symmetric two-ends momentum reversal prescription is used for the neMD trajectories of the FG system to guarantee that the CG-guided hybrid neMD-MC algorithm obeys microscopic detailed balance and rigorously yields the equilibrium Boltzmann distribution. The enhanced sampling achieved with the method is illustrated with a model system with hindered diffusion and explicit-solvent peptide simulations. Illustrative tests indicate that the method can yield a speedup of about 80 times for the model system and up to 21 times for polyalanine and (AAQAA)3 in water. PMID:26574442

A coarse-to-fine approach for medical hyperspectral image classification with sparse representation

NASA Astrophysics Data System (ADS)

Chang, Lan; Zhang, Mengmeng; Li, Wei

2017-10-01

A coarse-to-fine approach with sparse representation is proposed for medical hyperspectral image classification in this work. Segmentation technique with different scales is employed to exploit edges of the input image, where coarse super-pixel patches provide global classification information while fine ones further provide detail information. Different from common RGB image, hyperspectral image has multi bands to adjust the cluster center with more high precision. After segmentation, each super pixel is classified by recently-developed sparse representation-based classification (SRC), which assigns label for testing samples in one local patch by means of sparse linear combination of all the training samples. Furthermore, segmentation with multiple scales is employed because single scale is not suitable for complicate distribution of medical hyperspectral imagery. Finally, classification results for different sizes of super pixel are fused by some fusion strategy, offering at least two benefits: (1) the final result is obviously superior to that of segmentation with single scale, and (2) the fusion process significantly simplifies the choice of scales. Experimental results using real medical hyperspectral images demonstrate that the proposed method outperforms the state-of-the-art SRC.

Characteristics of sedimentary structures in coarse-grained alluvial rivers

NASA Astrophysics Data System (ADS)

Ackerley, David; Powell, Mark

2013-04-01

The characteristics of coarse-grained alluvial surfaces have important implications for the estimation of flow resistance, entrainment thresholds and sediment transport rates in gravel-bed rivers. This area of research has, thus, demanded attention from geomorphologists, sedimentologists, and river engineers. The majority of research has focused towards understanding the characteristics and adjustments in surface grain size. Bed stability, however, is not ultimately defined by particle size but how grains are arranged within the bed surface. For example, by the organisation of particles into a variety of grain and form scale sedimentary structures and bedforms (e.g. imbrication; pebble clusters, stone nets, transverse ribs). While it is widely acknowledged sedimentary structuring must be considered within estimates of flow resistance and sediment transport, relatively little is known about the structural properties of water-worked river gravels. As a consequence, we remain woefully ignorant of this important aspect of gravel-bed river sedimentology. The aim of this poster is to present some preliminary results of a study designed to characterise the morphodynamics of sedimentary structures in coarse-grained alluvial rivers and their implications upon entrainment thresholds and sediment transport rates. The poster focuses on investigating the variability in grain and form scale sedimentary structuring across a number of field sites. Representative patches of three gravel bars on the Rivers Wharfe, Manifold and Afon Elan, UK, have been surveyed using a Leica HDS 3000 Terrestrial Laser Scanner. The resultant raw point-cloud data, recorded at a 4mm resolution, has been registered, filtered, and interpolated to produce highly detailed 2½D digital elevation models of gravel-bed surface topography. These surfaces have been analysed using a number of structural parameters including bed elevation probability distribution function statistics (standard deviation, skewness, kurtosis), semivariograms, and inclination indices. This research enhances our understanding of alluvial bed surface structures and lays the foundations for developing a more detailed understanding of their morphodynamics.

The effect of high-pressure torsion on the microstructure and properties of magnesium

NASA Astrophysics Data System (ADS)

Figueiredo, Roberto B.; Sabbaghianrad, Shima; Langdon, Terence G.

2017-05-01

High-pressure torsion provides the opportunity to introduce significant plastic strain at room temperature in magnesium and its alloys. It is now established that this processing operation produces ultrafine-grained structures and changes the properties of these materials. The present paper shows that the mechanism of grain refinement differs from f.c.c. and b.c.c. materials. It is shown that fine grains are formed at the grain boundaries of coarse grains and gradually consume the whole structure. Also, the processed material exhibits unusual mechanical properties due to the activation of grain boundary sliding at room temperature.

Erosion and deposition by supercritical density flows during channel avulsion and backfilling: Field examples from coarse-grained deepwater channel-levée complexes (Sandino Forearc Basin, southern Central America)

NASA Astrophysics Data System (ADS)

Lang, Jörg; Brandes, Christian; Winsemann, Jutta

2017-03-01

Erosion and deposition by supercritical density flows can strongly impact the facies distribution and architecture of submarine fans. Field examples from coarse-grained channel-levée complexes from the Sandino Forearc Basin (southern Central America) show that cyclic-step and antidune deposits represent common sedimentary facies of these depositional systems and relate to the different stages of avulsion, bypass, levée construction and channel backfilling. During channel avulsion, large-scale scour-fill complexes (18 to 29 m deep, 18 to 25 m wide, 60 to > 120 m long) were incised by supercritical density flows. The multi-storey infill of the large-scale scour-fill complexes comprises amalgamated massive, normally coarse-tail graded or widely spaced subhorizontally stratified conglomerates and pebbly sandstones, interpreted as deposits of the hydraulic-jump zone of cyclic steps. The large-scale scour-fill complexes 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 zone deposits. Channel fills include repeated successions deposited by cyclic steps with superimposed antidunes. The deposits of the hydraulic-jump zone of cyclic steps comprise regularly spaced scours (0.2 to 2.6 m deep, 0.8 to 23 m long) infilled by intraclast-rich conglomerates or pebbly sandstones, displaying normal coarse-tail grading or backsets. These deposits are laterally and vertically associated with subhorizontally stratified, low-angle cross-stratified or sinusoidally stratified sandstones and pebbly sandstones, which were deposited by antidunes on the stoss side of the cyclic steps during flow re-acceleration. The field examples indicate that so-called spaced stratified deposits may commonly represent antidune deposits with varying stratification styles controlled by the aggradation rate, grain-size distribution and amalgamation. The deposits of small-scale cyclic steps with superimposed antidunes form fining-upwards successions with decreasing antidune wavelengths, indicating waning flows. Such cyclic step-antidune successions form the characteristic basal infill of mid-fan channels, and are inferred to be related to successive supercritical high-density turbidity flows triggered by retrogressive slope failures.

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

NASA Astrophysics Data System (ADS)

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 rate, grain-size distribution and amalgamation. The deposits of small-scale cyclic steps with superimposed antidunes form fining upwards successions with decreasing antidune wavelengths. Such cyclic step-antidune successions are the characteristic basal infill of channels, probably related to supercritical high-density turbidity flows triggered by retrogressive slope failures.

Influence of grain size and texture prior to warm rolling on microstructure, texture and magnetic properties of Fe-6.5 wt% Si steel

NASA Astrophysics Data System (ADS)

Xu, H. J.; Xu, Y. B.; Jiao, H. T.; Cheng, S. F.; Misra, R. D. K.; Li, J. P.

2018-05-01

Fe-6.5 wt% Si steel hot bands with different initial grain size and texture were obtained through different annealing treatment. These bands were then warm rolled and annealed. An analysis on the evolution of microstructure and texture, particularly the formation of recrystallization texture was studied. The results indicated that initial grain size and texture had a significant effect on texture evolution and magnetic properties. Large initial grains led to coarse deformed grains with dense and long shear bands after warm rolling. Such long shear bands resulted in growth advantage for {1 1 3} 〈3 6 1〉 oriented grains during recrystallization. On the other hand, sharp {11 h} 〈1, 2, 1/h〉 (α∗-fiber) texture in the coarse-grained sample led to dominant {1 1 2} 〈1 1 0〉 texture after warm rolling. Such {1 1 2} 〈1 1 0〉 deformed grains provided massive nucleation sites for {1 1 3} 〈3 6 1〉 oriented grains during subsequent recrystallization. These {1 1 3} 〈3 6 1〉 grains were confirmed to exhibit an advantage on grain growth compared to γ-fiber grains. As a result, significant {1 1 3} 〈3 6 1〉 texture was developed and unfavorable γ-fiber texture was inhibited in the final annealed sheet. Both these aspects led to superior magnetic properties in the sample with largest initial grain size. The magnetic induction B8 was 1.36 T and the high frequency core loss P10/400 was 17.07 W/kg.

Understanding the impact of grain structure in austenitic stainless steel from a nanograined regime to a coarse-grained regime on osteoblast functions using a novel metal deformation-annealing sequence.

PubMed

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

2013-04-01

Metallic biomedical devices with nanometer-sized grains (NGs) provide surfaces that are different from their coarse-grained (CG) (tens of micrometer) counterparts in terms of increased fraction of grain boundaries (NG>50%; CG<2-3%). The novel concept of 'phase-reversion' involving a controlled deformation-annealing sequence is used to obtain a wide range of grain structures, starting from the NG regime to the CG regime, to demonstrate that the grain structure significantly impacts cellular interactions and osteoblast functions. The uniqueness of this concept is the ability to address the critical aspect of cellular activity in nanostructured materials, because a range of grain sizes from NG to CG are obtained in a single material using an identical set of parameters. This is in addition to a high strength/weight ratio and superior wear and corrosion resistance. These multiple attributes are important for the long-term stability of biomedical devices. Experiments on the interplay between grain structure from the NG regime to CG in austenitic stainless steel on osteoblast functions indicated that cell attachment, proliferation, viability, morphology and spread varied with grain size and were favorably modulated on the NG and ultrafine-grain structure. Furthermore, immunofluorescence studies demonstrated stronger vinculin signals associated with actin stress fibers in the outer regions of the cells and cellular extensions on the NG surface. The differences in the cellular response with change in grain structure are attributed to grain structure and degree of hydrophilicity. The study lays the foundation for a new branch of nanostructured materials for biomedical applications. Copyright © 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

Cyclic Spin Testing of Superalloy Disks With a Dual Grain Microstructure

NASA Technical Reports Server (NTRS)

Gayda, John; Kantzos, Pete

2005-01-01

An aggressive cyclic spin test program was run to verify the reliability of superalloy disks with a dual grain structure, fine grain bore and coarse grain rim, utilizing a disk design with web holes bisecting the grain size transition zone. Results of these tests were compared with conventional disks with uniform grain structures. Analysis of the test results indicated the cyclic performance of disks with a dual grain structure could be estimated to a level of accuracy which does not appear to prohibit the use of this technology in advanced gas turbine engines, although further refinement of lifing methodology is clearly warranted.

Luna 24 regolith breccias: A possible source of the fine size material of the Luna 24 regolith

NASA Technical Reports Server (NTRS)

Rode, O. D.; Lindstrom, M. M.

1994-01-01

The regolith breccias from the Luna 24 core were analyzed. The Luna 24 regolith is a mixture of fine and coarse grain materials. The comparable analysis of the grain size distributions, the modal and chemical compositions of the breccias, and the regolith from the same levels show that the friable slightly litificated breccia with a friable fine grain matrix may be a source of fine grain material of the Luna 24 present day regolith.

Structure et caractérisation des matériaux utilisés dans la construction d'une mosaı̈que romaine de la cité de Volubilis (Maroc)

NASA Astrophysics Data System (ADS)

Dekayir, Abdelilah; Amouric, Marc; Olives, Juan; Parron, Claude; Nadiri, Abdelilah; Chergui, Abdelkader; El Hajraoui, M. Abdeljalil

2004-09-01

In Volubilis, Roman mosaics are very beautiful and reveal, from the bottom to the surface, three layers: ( i) 'hedgehog' layer, ( ii) coarse grain mortar layer (rudus + nucleus) and ( iii) tesselatum. Mineralogical analysis of coarse grain mortar sampled in Flavius Germanus mosaic shows that it consisted of quartz and calcite, with some feldspar and probably mica and dolomite. Fine-grained mortar in tesselatum is made from a mixture of calcite and quartz only. Limestone tesserae (white, pink and brown) show petrographic facies that change from micritic to oolithic limestone. Conversely, black and brick red tesserae are respectively made of marble, red sandstone and from fire clay. Other colours as yellow, blue, green and grey are obtained from artificial glass with different chemical compositions. To cite this article: A. Dekayir et al., C. R. Geoscience 336 (2004).

Mental states as macrostates emerging from brain electrical dynamics

NASA Astrophysics Data System (ADS)

Allefeld, Carsten; Atmanspacher, Harald; Wackermann, Jiří

2009-03-01

Psychophysiological correlations form the basis for different medical and scientific disciplines, but the nature of this relation has not yet been fully understood. One conceptual option is to understand the mental as "emerging" from neural processes in the specific sense that psychology and physiology provide two different descriptions of the same system. Stating these descriptions in terms of coarser- and finer-grained system states (macro- and microstates), the two descriptions may be equally adequate if the coarse-graining preserves the possibility to obtain a dynamical rule for the system. To test the empirical viability of our approach, we describe an algorithm to obtain a specific form of such a coarse-graining from data, and illustrate its operation using a simulated dynamical system. We then apply the method to an electroencephalographic recording, where we are able to identify macrostates from the physiological data that correspond to mental states of the subject.

Mixed sediment beach processes: Kachemak Bay, Alaska

USGS Publications Warehouse

Ruggiero, P.; Adams, P.N.; Warrick, J.A.

2007-01-01

Mixed sediment beaches are morphologically distinct from and more complex than either sand or gravel only beaches. Three digital imaging techniques are employed to quantify surficial grain size and bedload sediment transport rates along the mixed sediment beaches of Kachemak Bay, Alaska. Applying digital imaging procedures originally developed for quickly and efficiently quantifying grain sizes of sand to coarse sediment classes gives promising results. Hundreds of grain size estimates lead to a quantitative characterization of the region's sediment at a significant reduction in cost and time as compared to traditional techniques. Both the sand and coarse fractions on this megatidal beach mobilize into self-organized bedforms that migrate alongshore with a seasonally reflecting the temporal pattern of the alongshore component of wave power. In contrast, the gravel bedforms also migrate in the cross-shore without significant seasonally suggesting that swash asymmetry is sufficient to mobilize the gravel even during low energy summer conditions. ?? 2007 ASCE.

A Calculus for Boxes and Traits in a Java-Like Setting

NASA Astrophysics Data System (ADS)

Bettini, Lorenzo; Damiani, Ferruccio; de Luca, Marco; Geilmann, Kathrin; Schäfer, Jan

The box model is a component model for the object-oriented paradigm, that defines components (the boxes) with clear encapsulation boundaries. Having well-defined boundaries is crucial in component-based software development, because it enables to argue about the interference and interaction between a component and its context. In general, boxes contain several objects and inner boxes, of which some are local to the box and cannot be accessed from other boxes and some can be accessible by other boxes. A trait is a set of methods divorced from any class hierarchy. Traits can be composed together to form classes or other traits. We present a calculus for boxes and traits. Traits are units of fine-grained reuse, whereas boxes can be seen as units of coarse-grained reuse. The calculus is equipped with an ownership type system and allows us to combine coarse- and fine-grained reuse of code by maintaining encapsulation of components.

Preparation of nanostructured materials having improved ductility

DOEpatents

Zhao, Yonghao; Zhu, Yuntian T.

2010-04-20

A method for preparing a nanostructured aluminum alloy involves heating an aluminum alloy workpiece at temperature sufficient to produce a single phase coarse grained aluminum alloy, then refining the grain size of the workpiece at a temperature at or below room temperature, and then aging the workpiece to precipitate second phase particles in the nanosized grains of the workpiece that increase the ductility without decreasing the strength of the workpiece.

Brain Regions Involved in the Retrieval of Spatial and Episodic Details Associated with a Familiar Environment: An fMRI Study

ERIC Educational Resources Information Center

Hirshhorn, Marnie; Grady, Cheryl; Rosenbaum, R. Shayna; Winocur, Gordon; Moscovitch, Morris

2012-01-01

Functional magnetic resonance imaging (fMRI) was used to compare brain activity during the retrieval of coarse- and fine-grained spatial details and episodic details associated with a familiar environment. Long-time Toronto residents compared pairs of landmarks based on their absolute geographic locations (requiring either coarse or fine…

Coarse gaining of molecular crystals: limitations imposed by molecular flexibility

NASA Astrophysics Data System (ADS)

Picu, Catalin; Pal, Anirban

Molecular crystals include molecular electronics, energetic materials, pharmaceuticals and some food components. In many of these applications the small scale mechanical behavior of the crystal is important such as for example in energetic materials where detonation is induced by the formation of hot spots which are induced thermomechanically, and in pharmaceuticals where phase stability is critical for the biochemical activity of the drug. Accurate modeling of these processes requires resolving the atomistic scale details of the material. However, the cost of these models is very large due to the complexity of the molecules forming the crystal, and some form of coarse graning is necessary. In this study we identify the limitations imposed by the need to accurately capture molecular flexibility on the development of coarse grained models for the energetic molecular crystal RDX. We define guidelines for the definition of coarse grained models that target elastic and plastic crystal scale properties such as elastic constants, thermal expansion, compressibility, the critical stress for the motion of dislocations (Peierls stress) and the stacking fault energy This work was supported by the ARO through Grant W911NF-09-1-0330 and AFRL through Grant FA8651-16-1-0004.

Filtered sub-grid constitutive models for fluidized gas-particle flows constructed from 3-D simulations

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

Sarkar, Avik; Milioli, Fernando E.; Ozarkar, Shailesh

2016-10-01

The accuracy of fluidized-bed CFD predictions using the two-fluid model can be improved significantly, even when using coarse grids, by replacing the microscopic kinetic-theory-based closures with coarse-grained constitutive models. These coarse-grained constitutive relationships, called filtered models, account for the unresolved gas-particle structures (clusters and bubbles) via sub-grid corrections. Following the previous 2-D approaches of Igci et al. [AIChE J., 54(6), 1431-1448, 2008] and Milioli et al. [AIChE J., 59(9), 3265-3275, 2013], new filtered models are constructed from highly-resolved 3-D simulations of gas-particle flows. Although qualitatively similar to the older 2-D models, the new 3-D relationships exhibit noticeable quantitative and functionalmore » differences. In particular, the filtered stresses are strongly dependent on the gas-particle slip velocity. Closures for the filtered inter-phase drag, gas- and solids-phase pressures and viscosities are reported. A new model for solids stress anisotropy is also presented. These new filtered 3-D constitutive relationships are better suited to practical coarse-grid 3-D simulations of large, commercial-scale devices.« less

Mineralogy of the Almahata Sitta Ureilite

NASA Technical Reports Server (NTRS)

Zolensky, Michael E.; Herrin, J.; Friedrich, J. M.; Rumble, D.; Steele, A.; Jenniskens, P.; Shaddad, M. H.; Le, L.; Robinson, G. A.

2009-01-01

Mineralogy & Petrography: Almahata Sitta, deriving from the asteroid 2008 TC3, is a coarse-grained- to porous, fine-grained, fragmental breccia with subrounded mineral fragments and olivine aggregates embedded in a cataclastic matrix of ureilitic material. Mineral fragments include polycrystalline olivine, low-calcium, pigeonite, and augite. Abundant carbonaceous aggregates containing graphite, microdiamonds and aliphatics. Kamacite, Cr-rich troilite, silica and schreibersite are abundant. The compositional range of the silicates is characteristic of the ureilites as a group, but unusually broad for an individual ureilite. The dense lithology is typical for ureilites, but the porous lithology is anomalous. In the porous lithology pore walls are largely coated by crystals of olivine. Classification: Almahata Sitta is an anomalous, polymict eucrite. Anomalous features include large compositional range of silicates, high abundance and large size of pores, crystalline pore wall linings, and fine-grained texture. Tomography reveals that the pores define thin, discontinuous "sheets" connected in three dimensions, suggesting that they outline grains that have been incompletely welded together. The crystals lining the pore walls are probably vapor phase deposits. Therefore Almahata Sitta may represent an agglomeration of coarse- to fine-grained, incompletely reduced pellets formed during impact, and subsequently welded together at high temperature.

Does horizon entropy satisfy a quantum null energy conjecture?

NASA Astrophysics Data System (ADS)

Fu, Zicao; Marolf, Donald

2016-12-01

A modern version of the idea that the area of event horizons gives 4G times an entropy is the Hubeny-Rangamani causal holographic information (CHI) proposal for holographic field theories. Given a region R of a holographic QFTs, CHI computes A/4G on a certain cut of an event horizon in the gravitational dual. The result is naturally interpreted as a coarse-grained entropy for the QFT. CHI is known to be finitely greater than the fine-grained Hubeny-Rangamani-Takayanagi (HRT) entropy when \\partial R lies on a Killing horizon of the QFT spacetime, and in this context satisfies other non-trivial properties expected of an entropy. Here we present evidence that it also satisfies the quantum null energy condition (QNEC), which bounds the second derivative of the entropy of a quantum field theory on one side of a non-expanding null surface by the flux of stress-energy across the surface. In particular, we show CHI to satisfy the QNEC in 1  +  1 holographic CFTs when evaluated in states dual to conical defects in AdS3. This surprising result further supports the idea that CHI defines a useful notion of coarse-grained holographic entropy, and suggests unprecedented bounds on the rate at which bulk horizon generators emerge from a caustic. To supplement our motivation, we include an appendix deriving a corresponding coarse-grained generalized second law for 1  +  1 holographic CFTs perturbatively coupled to dilaton gravity.

Transport of fine sediment over a coarse, immobile riverbed

USGS Publications Warehouse

Grams, Paul E.; Wilcock, Peter R.

2014-01-01

Sediment transport in cobble-boulder rivers consists mostly of fine sediment moving over a coarse, immobile bed. Transport rate depends on several interrelated factors: boundary shear stress, the grain size and volume of fine sediment, and the configuration of fine sediment into interstitial deposits and bed forms. Existing models do not incorporate all of these factors. Approaches that partition stress face a daunting challenge because most of the boundary shear is exerted on immobile grains. We present an alternative approach that divides the bed into sand patches and interstitial deposits and is well constrained by two clear end-member cases: full sand cover and absence of sand. Entrainment from sand patches is a function of their aerial coverage. Entrainment from interstices among immobile grains is a function of sand elevation relative to the size of the immobile grains. The bed-sand coverage function is used to predict the ratio of the rate of entrainment from a partially covered bed to the rate of entrainment from a completely sand-covered bed, which is determined using a standard sand transport model. We implement the bed-sand coverage function in a morphodynamic routing model and test it against observations of sand bed elevation and suspended sand concentration for conditions of nonuniform fine sediment transport in a large flume with steady uniform flow over immobile hemispheres. The results suggest that this approach may provide a simple and robust method for predicting the transport and migration of fine sediment through rivers with coarse, immobile beds.

Application of ground-penetrating-radar methods in hydrogeologic studies

USGS Publications Warehouse

Beres, Milan; Haeni, F.P.

1991-01-01

A ground-penetrating-radar system was used to study selected stratified-drift deposits in Connecticut. Ground-penetrating radar is a surface-geophysical method that depends on the emission, transmission, reflection, and reception of an electromagnetic pulse and can produce continuous high-resolution profiles of the subsurface rapidly and efficiently. Traverse locations on land included a well field in the town of Mansfield, a sand and gravel pit and a farm overlying a potential aquifer in the town of Coventry, and Haddam Meadows State Park in the town of Haddam. Traverse locations on water included the Willimantic River in Coventry and Mansfield Hollow Lake in Mansfield. The penetration depth of the radar signal ranged from about 20 feet in fine-grained glaciolacustrine sediments to about 70 feet in coarse sand and gravel. Some land records in coarse-grained sediments show a distinct, continuous reflection from the water table about 5 to 11 feet below land surface. Parallel reflectors on the records are interpreted as fine-grained sediments. Hummocky or chaotic reflectors are interpreted as cross-bedded or coarse-grained sediments. Other features observed on some of the radar records include the till and bedrock surface. Records collected on water had distinct water-bottom multiples (more than one reflection) and diffraction patterns from boulders. The interpretation of the radar records, which required little or no processing, was verified by using lithologic logs from test holes located along some of the land traverses and near the water traverses.