Interfacial friction and adhesion of cross-linked polymer thin films swollen with linear chains.

PubMed

Zhang, Qing; Archer, Lynden A

2007-07-03

The preparation and interfacial properties of a new type of tethered, thin-film lubricant coating are presented. These coatings are composed of three components: a dense self-assembled monolayer (SAM) underlayer that presents reactive vinyl groups at its surface; a cross-linked polydimethylsiloxane (PDMS) overlayer that is covalently tethered to the SAM; and free, mobile linear PDMS chains dispersed in the network. We investigate the influence of the molecular weight (Ms) and concentration of the free PDMS chains on the structure and equilibrium swelling properties of the cross-linked films. Using a bead-probe lateral force microscopy measurement technique, we also quantify the interfacial friction and adhesion characteristics of surfaces functionalized with these coatings. We find that both the volume fraction and the molecular weight of free PDMS molecules in the coatings influence their interfacial friction and adhesion properties. For example, the addition of short PDMS chains in dry, cross-linked PDMS thin films yields tethered surface coatings with ultralow friction coefficients (mu = 5.2 x 10(-3)). An analysis based on classical lubrication theory suggests that the reduction in friction force produced by free polymer is a consequence of the gradual separation of asperities on opposing surfaces and the consequent substitution of solid-solid friction by viscous drag of the free polymer chains in the network.

A recurrent neural network for solving bilevel linear programming problem.

PubMed

He, Xing; Li, Chuandong; Huang, Tingwen; Li, Chaojie; Huang, Junjian

2014-04-01

In this brief, based on the method of penalty functions, a recurrent neural network (NN) modeled by means of a differential inclusion is proposed for solving the bilevel linear programming problem (BLPP). Compared with the existing NNs for BLPP, the model has the least number of state variables and simple structure. Using nonsmooth analysis, the theory of differential inclusions, and Lyapunov-like method, the equilibrium point sequence of the proposed NNs can approximately converge to an optimal solution of BLPP under certain conditions. Finally, the numerical simulations of a supply chain distribution model have shown excellent performance of the proposed recurrent NNs.

Influence of chain topology on polymer crystallization: poly(ethylene oxide) (PEO) rings vs. linear chains.

PubMed

Zardalidis, George; Mars, Julian; Allgaier, Jürgen; Mezger, Markus; Richter, Dieter; Floudas, George

2016-10-04

The absence of entanglements, the more compact structure and the faster diffusion in melts of cyclic poly(ethylene oxide) (PEO) chains have consequences on their crystallization behavior at the lamellar and spherulitic length scales. Rings with molecular weight below the entanglement molecular weight (M < M e ), attain the equilibrium configuration composed from twice-folded chains with a lamellar periodicity that is half of the corresponding linear chains. Rings with M > M e undergo distinct step-like conformational changes to a crystalline lamellar with the equilibrium configuration. Rings melt from this configuration in the absence of crystal thickening in sharp contrast to linear chains. In general, rings more easily attain their extended equilibrium configuration due to strained segments and the absence of entanglements. In addition, rings have a higher equilibrium melting temperature. At the level of the spherulitic superstructure, growth rates are much faster for rings reflecting the faster diffusion and more compact structure. With respect to the segmental dynamics in their semi-crystalline state, ring PEOs with a steepness index of ∼34 form some of the "strongest" glasses.

Synchronization behaviors of coupled systems composed of hidden attractors

NASA Astrophysics Data System (ADS)

Zhang, Ge; Wu, Fuqiang; Wang, Chunni; Ma, Jun

2017-10-01

Based on a class of chaotic system composed of hidden attractors, in which the equilibrium points are described by a circular function, complete synchronization between two identical systems, pattern formation and synchronization of network is investigated, respectively. A statistical factor of synchronization is defined and calculated by using the mean field theory, the dependence of synchronization on bifurcation parameters discussed in numerical way. By setting a chain network, which local kinetic is described by hidden attractors, synchronization approach is investigated. It is found that the synchronization and pattern formation are dependent on the coupling intensity and also the selection of coupling variables. In the end, open problems are proposed for readers’ extensive guidance and investigation.

Quantum conductance oscillation in linear monatomic silicon chains

NASA Astrophysics Data System (ADS)

Liu, Fu-Ti; Cheng, Yan; Yang, Fu-Bin; Chen, Xiang-Rong

2014-02-01

The conductance of linear silicon atomic chains with n=1-8 atoms sandwiched between Au electrodes is investigated by using the density functional theory combined with non-equilibrium Green's function. The results show that the conductance oscillates with a period of two atoms as the number of atoms in the chain is varied. We optimize the geometric structure of nanoscale junctions in different distances, and obtain that the average bond-length of silicon atoms in each chain at equilibrium positions is 2.15±0.03 Å. The oscillation of average Si-Si bond-length can explain the conductance oscillation from the geometric structure of atomic chains. We calculate the transmission spectrum of the chains in the equilibrium positions, and explain the conductance oscillation from the electronic structure. The transport channel is mainly contributed by px and py orbital electrons of silicon atoms. The even-odd oscillation is robust under external voltage up to 1.2 V.

Monte Carlo calculations of LR115 detector response to 222Rn in the presence of 220Rn.

PubMed

Nikezić, D; Yu, K N

2000-04-01

The sensitivities (in m) of bare LR115 detectors and detectors in diffusion chambers to 222Rn and 220Rn chains are calculated by the Monte Carlo method. The partial sensitivities of bare detectors to the 222Rn chain are larger than those to the 220Rn chain, which is due to the higher energies of alpha particles in the 220Rn chain and the upper energy limit for detection for the LR115 detector. However, the total sensitivities are approximately equal because 220Rn is always in equilibrium with its first progeny, which is not the case for the 222Rn chain. The total sensitivity of bare LR115 detectors to 222Rn chain depends linearly on the equilibrium factor. The overestimation in 222Rn measurements with bare detectors caused by 220Rn in air can reach 10% in normal environmental conditions. An analytical relationship between the equilibrium factor and the ratio between track densities on the bare detector and the detector enclosed in chamber is given in the last part of the paper. This ratio is also affected by 220Rn, which can disturb the determination of the equilibrium factor.

Short relaxation times but long transient times in both simple and complex reaction networks

PubMed Central

Henry, Adrien; Martin, Olivier C.

2016-01-01

When relaxation towards an equilibrium or steady state is exponential at large times, one usually considers that the associated relaxation time τ, i.e. the inverse of the decay rate, is the longest characteristic time in the system. However, that need not be true, other times such as the lifetime of an infinitesimal perturbation can be much longer. In the present work, we demonstrate that this paradoxical property can arise even in quite simple systems such as a linear chain of reactions obeying mass action (MA) kinetics. By mathematical analysis of simple reaction networks, we pin-point the reason why the standard relaxation time does not provide relevant information on the potentially long transient times of typical infinitesimal perturbations. Overall, we consider four characteristic times and study their behaviour in both simple linear chains and in more complex reaction networks taken from the publicly available database ‘Biomodels’. In all these systems, whether involving MA rates, Michaelis–Menten reversible kinetics, or phenomenological laws for reaction rates, we find that the characteristic times corresponding to lifetimes of tracers and of concentration perturbations can be significantly longer than τ. PMID:27411726

Theoretical Evaluation of Crosslink Density of Chain Extended Polyurethane Networks Based on Hydroxyl Terminated Polybutadiene and Butanediol and Comparison with Experimental Data

NASA Astrophysics Data System (ADS)

Sekkar, Venkataraman; Alex, Ancy Smitha; Kumar, Vijendra; Bandyopadhyay, G. G.

2018-01-01

Polyurethane networks between hydroxyl terminated polybutadiene (HTPB) and butanediol (BD) were prepared using toluene diisocyanate (TDI) as the curative. HTPB and BD were taken at equivalent ratios viz.: 1:0, 1:1, 1:2, 1:4, and 1:8. Crosslink density (CLD) was theoretically calculated using α-model equations developed by Marsh. CLD for the polyurethane networks was experimentally evaluated from equilibrium swell and stress-strain data. Young's modulus and Mooney-Rivlin approaches were adopted to calculate CLD from stress-strain data. Experimentally obtained CLD values were enormously higher than theoretical values especially at higher BD/HTPB equivalent ratios. The difference in the theoretical and experimental values for CLD was explained in terms of local crystallization due to the formation of hard segments and hydrogen bonded interactions.

Dynamic effective connectivity in cortically embedded systems of recurrently coupled synfire chains.

PubMed

Trengove, Chris; Diesmann, Markus; van Leeuwen, Cees

2016-02-01

As a candidate mechanism of neural representation, large numbers of synfire chains can efficiently be embedded in a balanced recurrent cortical network model. Here we study a model in which multiple synfire chains of variable strength are randomly coupled together to form a recurrent system. The system can be implemented both as a large-scale network of integrate-and-fire neurons and as a reduced model. The latter has binary-state pools as basic units but is otherwise isomorphic to the large-scale model, and provides an efficient tool for studying its behavior. Both the large-scale system and its reduced counterpart are able to sustain ongoing endogenous activity in the form of synfire waves, the proliferation of which is regulated by negative feedback caused by collateral noise. Within this equilibrium, diverse repertoires of ongoing activity are observed, including meta-stability and multiple steady states. These states arise in concert with an effective connectivity structure (ECS). The ECS admits a family of effective connectivity graphs (ECGs), parametrized by the mean global activity level. Of these graphs, the strongly connected components and their associated out-components account to a large extent for the observed steady states of the system. These results imply a notion of dynamic effective connectivity as governing neural computation with synfire chains, and related forms of cortical circuitry with complex topologies.

Thermalization of entanglement.

PubMed

Zhang, Liangsheng; Kim, Hyungwon; Huse, David A

2015-06-01

We explore the dynamics of the entanglement entropy near equilibrium in highly entangled pure states of two quantum-chaotic spin chains undergoing unitary time evolution. We examine the relaxation to equilibrium from initial states with either less or more entanglement entropy than the equilibrium value, as well as the dynamics of the spontaneous fluctuations of the entanglement that occur in equilibrium. For the spin chain with a time-independent Hamiltonian and thus an extensive conserved energy, we find slow relaxation of the entanglement entropy near equilibration. Such slow relaxation is absent in a Floquet spin chain with a Hamiltonian that is periodic in time and thus has no local conservation law. Therefore, we argue that slow diffusive energy transport is responsible for the slow relaxation of the entanglement entropy in the Hamiltonian system.

Analysis of gene network robustness based on saturated fixed point attractors

PubMed Central

2014-01-01

The analysis of gene network robustness to noise and mutation is important for fundamental and practical reasons. Robustness refers to the stability of the equilibrium expression state of a gene network to variations of the initial expression state and network topology. Numerical simulation of these variations is commonly used for the assessment of robustness. Since there exists a great number of possible gene network topologies and initial states, even millions of simulations may be still too small to give reliable results. When the initial and equilibrium expression states are restricted to being saturated (i.e., their elements can only take values 1 or −1 corresponding to maximum activation and maximum repression of genes), an analytical gene network robustness assessment is possible. We present this analytical treatment based on determination of the saturated fixed point attractors for sigmoidal function models. The analysis can determine (a) for a given network, which and how many saturated equilibrium states exist and which and how many saturated initial states converge to each of these saturated equilibrium states and (b) for a given saturated equilibrium state or a given pair of saturated equilibrium and initial states, which and how many gene networks, referred to as viable, share this saturated equilibrium state or the pair of saturated equilibrium and initial states. We also show that the viable networks sharing a given saturated equilibrium state must follow certain patterns. These capabilities of the analytical treatment make it possible to properly define and accurately determine robustness to noise and mutation for gene networks. Previous network research conclusions drawn from performing millions of simulations follow directly from the results of our analytical treatment. Furthermore, the analytical results provide criteria for the identification of model validity and suggest modified models of gene network dynamics. The yeast cell-cycle network is used as an illustration of the practical application of this analytical treatment. PMID:24650364

Analytical model of multi-planetary resonant chains and constraints on migration scenarios

NASA Astrophysics Data System (ADS)

Delisle, J.-B.

2017-09-01

Resonant chains are groups of planets for which each pair is in resonance, with an orbital period ratio locked at a rational value (2/1, 3/2, etc.). Such chains naturally form as a result of convergent migration of the planets in the proto-planetary disk. In this article, I present an analytical model of resonant chains of any number of planets. Using this model, I show that a system captured in a resonant chain can librate around several possible equilibrium configurations. The probability of capture around each equilibrium depends on how the chain formed, and especially on the order in which the planets have been captured in the chain. Therefore, for an observed resonant chain, knowing around which equilibrium the chain is librating allows for constraints to be put on the formation and migration scenario of the system. I apply this reasoning to the four planets orbiting Kepler-223 in a 3:4:6:8 resonant chain. I show that the system is observed around one of the six equilibria predicted by the analytical model. Using N-body integrations, I show that the most favorable scenario to reproduce the observed configuration is to first capture the two intermediate planets, then the outermost, and finally the innermost.

Overshoot in biological systems modelled by Markov chains: a non-equilibrium dynamic phenomenon.

PubMed

Jia, Chen; Qian, Minping; Jiang, Daquan

2014-08-01

A number of biological systems can be modelled by Markov chains. Recently, there has been an increasing concern about when biological systems modelled by Markov chains will perform a dynamic phenomenon called overshoot. In this study, the authors found that the steady-state behaviour of the system will have a great effect on the occurrence of overshoot. They showed that overshoot in general cannot occur in systems that will finally approach an equilibrium steady state. They further classified overshoot into two types, named as simple overshoot and oscillating overshoot. They showed that except for extreme cases, oscillating overshoot will occur if the system is far from equilibrium. All these results clearly show that overshoot is a non-equilibrium dynamic phenomenon with energy consumption. In addition, the main result in this study is validated with real experimental data.

A generalized electro-elastic theory of polymer networks

NASA Astrophysics Data System (ADS)

Cohen, Noy

2018-01-01

A rigorous multi-scale analysis of the electromechanical coupling in dielectric polymers is conducted. The body couples stemming from a misalignment between the electric field and the electric-dipole density vector are studied and the conservation laws for polymer networks are derived. Using variational principles, expressions for the polarization and the stress are determined. Interestingly, it is found that the stress tensor resulting from coupled loadings in which the electric field is misaligned with the principal stretch directions is not symmetric and the asymmetry arises from the body couples. Next, the electro-mechanical response of a chain is analyzed. The deformations of the individual polymer chains are related to the macroscopic deformation via two highly non-linear constraints - the first pertaining to the compatibility of the local deformations with the imposed macroscopic one and the second stems from the symmetric part of the stress at equilibrium. In accord with the proposed framework, an amended three-chains model is introduced. The predictions of this model are found to be in excellent agreement with experimental findings. Lastly, the behavior of a polymer subjected to a simple shear and an electric field is studied. The offset between the electric field and the principal directions gives rise to body couples, a polarization that is not aligned with the electric field, and an asymmetric stress tensor.

Conformational dynamics and internal friction in homopolymer globules: equilibrium vs. non-equilibrium simulations.

PubMed

Einert, T R; Sing, C E; Alexander-Katz, A; Netz, R R

2011-12-01

We study the conformational dynamics within homopolymer globules by solvent-implicit Brownian dynamics simulations. A strong dependence of the internal chain dynamics on the Lennard-Jones cohesion strength ε and the globule size N (G) is observed. We find two distinct dynamical regimes: a liquid-like regime (for ε < ε(s) with fast internal dynamics and a solid-like regime (for ε > ε(s) with slow internal dynamics. The cohesion strength ε(s) of this freezing transition depends on N (G) . Equilibrium simulations, where we investigate the diffusional chain dynamics within the globule, are compared with non-equilibrium simulations, where we unfold the globule by pulling the chain ends with prescribed velocity (encompassing low enough velocities so that the linear-response, viscous regime is reached). From both simulation protocols we derive the internal viscosity within the globule. In the liquid-like regime the internal friction increases continuously with ε and scales extensive in N (G) . This suggests an internal friction scenario where the entire chain (or an extensive fraction thereof) takes part in conformational reorganization of the globular structure.

Irreversible Markov chains in spin models: Topological excitations

NASA Astrophysics Data System (ADS)

Lei, Ze; Krauth, Werner

2018-01-01

We analyze the convergence of the irreversible event-chain Monte Carlo algorithm for continuous spin models in the presence of topological excitations. In the two-dimensional XY model, we show that the local nature of the Markov-chain dynamics leads to slow decay of vortex-antivortex correlations while spin waves decorrelate very quickly. Using a Fréchet description of the maximum vortex-antivortex distance, we quantify the contributions of topological excitations to the equilibrium correlations, and show that they vary from a dynamical critical exponent z∼ 2 at the critical temperature to z∼ 0 in the limit of zero temperature. We confirm the event-chain algorithm's fast relaxation (corresponding to z = 0) of spin waves in the harmonic approximation to the XY model. Mixing times (describing the approach towards equilibrium from the least favorable initial state) however remain much larger than equilibrium correlation times at low temperatures. We also describe the respective influence of topological monopole-antimonopole excitations and of spin waves on the event-chain dynamics in the three-dimensional Heisenberg model.

An experiment on radioactive equilibrium and its modelling using the ‘radioactive dice’ approach

NASA Astrophysics Data System (ADS)

Santostasi, Davide; Malgieri, Massimiliano; Montagna, Paolo; Vitulo, Paolo

2017-07-01

In this article we describe an educational activity on radioactive equilibrium we performed with secondary school students (17-18 years old) in the context of a vocational guidance stage for talented students at the Department of Physics of the University of Pavia. Radioactive equilibrium is investigated experimentally by having students measure the activity of 214Bi from two different samples, obtained using different preparation procedures from an uraniferous rock. Students are guided in understanding the mathematical structure of radioactive equilibrium through a modelling activity in two parts. Before the lab measurements, a dice game, which extends the traditional ‘radioactive dice’ activity to the case of a chain of two decaying nuclides, is performed by students divided into small groups. At the end of the laboratory work, students design and run a simple spreadsheet simulation modelling the same basic radioactive chain with user defined decay constants. By setting the constants to realistic values corresponding to nuclides of the uranium decay chain, students can deepen their understanding of the meaning of the experimental data, and also explore the difference between cases of non-equilibrium, transient and secular equilibrium.

Equilibriumizing all food chain chaos through reproductive efficiency.

PubMed

Deng, Bo

2006-12-01

The intraspecific interference of a top-predator is incorporated into a classical mathematical model for three-trophic food chains. All chaos types known to the classical model are shown to exist for this comprehensive model. It is further demonstrated that if the top-predator reproduces at high efficiency, then all chaotic dynamics will change to a stable coexisting equilibrium, a novel property not found in the classical model. This finding gives a mechanistic explanation to the question of why food chain chaos is rare in the field. It also suggests that high reproductive efficiency of top-predators tends to stabilize food chains.

Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation

NASA Astrophysics Data System (ADS)

Malekzadeh Moghani, Mahdy; Khomami, Bamin

2016-01-01

Macromolecules with ionizable groups are ubiquitous in biological and synthetic systems. Due to the complex interaction between chain and electrostatic decorrelation lengths, both equilibrium properties and micro-mechanical response of dilute solutions of polyelectrolytes (PEs) are more complex than their neutral counterparts. In this work, the bead-rod micromechanical description of a chain is used to perform hi-fidelity Brownian dynamics simulation of dilute PE solutions to ascertain the self-similar equilibrium behavior of PE chains with various linear charge densities, scaling of the Kuhn step length (lE) with salt concentration cs and the force-extension behavior of the PE chain. In accord with earlier theoretical predictions, our results indicate that for a chain with n Kuhn segments, lE ˜ cs-0.5 as linear charge density approaches 1/n. Moreover, the constant force ensemble simulation results accurately predict the initial non-linear force-extension region of PE chain recently measured via single chain experiments. Finally, inspired by Cohen's extraction of Warner's force law from the inverse Langevin force law, a novel numerical scheme is developed to extract a new elastic force law for real chains from our discrete set of force-extension data similar to Padè expansion, which accurately depicts the initial non-linear region where the total Kuhn length is less than the thermal screening length.

Flexible polyelectrolyte chain in a strong electrolyte solution: Insight into equilibrium properties and force-extension behavior from mesoscale simulation.

PubMed

Malekzadeh Moghani, Mahdy; Khomami, Bamin

2016-01-14

Macromolecules with ionizable groups are ubiquitous in biological and synthetic systems. Due to the complex interaction between chain and electrostatic decorrelation lengths, both equilibrium properties and micro-mechanical response of dilute solutions of polyelectrolytes (PEs) are more complex than their neutral counterparts. In this work, the bead-rod micromechanical description of a chain is used to perform hi-fidelity Brownian dynamics simulation of dilute PE solutions to ascertain the self-similar equilibrium behavior of PE chains with various linear charge densities, scaling of the Kuhn step length (lE) with salt concentration cs and the force-extension behavior of the PE chain. In accord with earlier theoretical predictions, our results indicate that for a chain with n Kuhn segments, lE ∼ cs (-0.5) as linear charge density approaches 1/n. Moreover, the constant force ensemble simulation results accurately predict the initial non-linear force-extension region of PE chain recently measured via single chain experiments. Finally, inspired by Cohen's extraction of Warner's force law from the inverse Langevin force law, a novel numerical scheme is developed to extract a new elastic force law for real chains from our discrete set of force-extension data similar to Padè expansion, which accurately depicts the initial non-linear region where the total Kuhn length is less than the thermal screening length.

Open Markov Processes and Reaction Networks

NASA Astrophysics Data System (ADS)

Swistock Pollard, Blake Stephen

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Competitive Cyber-Insurance and Internet Security

NASA Astrophysics Data System (ADS)

Shetty, Nikhil; Schwartz, Galina; Felegyhazi, Mark; Walrand, Jean

This paper investigates how competitive cyber-insurers affect network security and welfare of the networked society. In our model, a user's probability to incur damage (from being attacked) depends on both his security and the network security, with the latter taken by individual users as given. First, we consider cyberinsurers who cannot observe (and thus, affect) individual user security. This asymmetric information causes moral hazard. Then, for most parameters, no equilibrium exists: the insurance market is missing. Even if an equilibrium exists, the insurance contract covers only a minor fraction of the damage; network security worsens relative to the no-insurance equilibrium. Second, we consider insurers with perfect information about their users' security. Here, user security is perfectly enforceable (zero cost); each insurance contract stipulates the required user security. The unique equilibrium contract covers the entire user damage. Still, for most parameters, network security worsens relative to the no-insurance equilibrium. Although cyber-insurance improves user welfare, in general, competitive cyber-insurers fail to improve network security.

Synthesis and properties of hemicelluloses-based semi-IPN hydrogels.

PubMed

Peng, Feng; Guan, Ying; Zhang, Bing; Bian, Jing; Ren, Jun-Li; Yao, Chun-Li; Sun, Run-Cang

2014-04-01

Hemicelluloses were extracted from holocellulose of bamboo by alkaline treatment. The phosphorylated poly(vinyl alcohol) (P-PVA) samples with various substitution degrees were prepared through the esterification of PVA and phosphoric acid. A series of hydrogels of semi-interpenetrating polymeric networks (semi-IPN) composed of hemicelluloses-g-poly(acrylic acid) (HM-g-PAA) and the phosphorylated poly(vinyl alcohol) (P-PVA) were prepared by radical polymerization using potassium persulphate (KPS) as initiator. The HM-g-PAA networks were crosslinked by N,N-methylenebisacrylamide (MBA) as a crosslinking agent in the presence of linear P-PVA. FT-IR results confirmed that the hydrogels comprised a porous crosslink structure of P-PVA and HM with side chains that carried carboxylate and phosphorylate groups. SEM observations indicated that the incorporation of P-PVA induced highly porous structure, and P-PVA was uniformly dispersed in the polymeric network. The interior network structures of the semi-IPN matrix became more porous with increasing P-PVA. The TGA results showed that the thermo-decomposing temperature and thermal stability were increased effectively for intruding the chain of P-PVA. The maximum equilibrium swelling ratio of hydrogels in distilled water and 0.9 wt% sodium chloride solutions was up to 1085 g g(-1) and 87 g g(-1), respectively. The compressive strength increased with increasing the MBA/HM and P-PVA/HM ratios, and decreased with the increment of AA/HM ratio. Copyright © 2014 Elsevier B.V. All rights reserved.

Calcium-decorated carbyne networks as hydrogen storage media.

PubMed

Sorokin, Pavel B; Lee, Hoonkyung; Antipina, Lyubov Yu; Singh, Abhishek K; Yakobson, Boris I

2011-07-13

Among the carbon allotropes, carbyne chains appear outstandingly accessible for sorption and very light. Hydrogen adsorption on calcium-decorated carbyne chain was studied using ab initio density functional calculations. The estimation of surface area of carbyne gives the value four times larger than that of graphene, which makes carbyne attractive as a storage scaffold medium. Furthermore, calculations show that a Ca-decorated carbyne can adsorb up to 6 H(2) molecules per Ca atom with a binding energy of ∼0.2 eV, desirable for reversible storage, and the hydrogen storage capacity can exceed ∼8 wt %. Unlike recently reported transition metal-decorated carbon nanostructures, which suffer from the metal clustering diminishing the storage capacity, the clustering of Ca atoms on carbyne is energetically unfavorable. Thermodynamics of adsorption of H(2) molecules on the Ca atom was also investigated using equilibrium grand partition function.

Disentangling the Role of Entanglement Density and Molecular Alignment in the Mechanical Response of Glassy Polymers

NASA Astrophysics Data System (ADS)

O'Connor, Thomas; Robbins, Mark

Glassy polymers are a ubiquitous part of modern life, but much about their mechanical properties remains poorly understood. Since chains in glassy states are hindered from exploring their conformational entropy, they can't be understood with common entropic network models. Additionally, glassy states are highly sensitive to material history and nonequilibrium distributions of chain alignment and entanglement can be produced during material processing. Understanding how these far-from equilibrium states impact mechanical properties is analytically challenging but essential to optimizing processing methods. We use molecular dynamics simulations to study the yield and strain hardening of glassy polymers as separate functions of the degree of molecular alignment and inter-chain entanglement. We vary chain alignment and entanglement with three different preparation protocols that mimic common processing conditions in and out of solution. We compare our results to common mechanical models of amorphous polymers and assess their applicability to different experimental processing conditions. This research was performed within the Center for Materials in Extreme Dynamic Environments (CMEDE) under the Hopkins Extreme Materials Institute at Johns Hopkins University. Financial support was provided by Grant W911NF-12-2-0022.

Effects of Network Characteristics on Reaching the Payoff-Dominant Equilibrium in Coordination Games: A Simulation study.

PubMed

Buskens, Vincent; Snijders, Chris

2016-01-01

We study how payoffs and network structure affect reaching the payoff-dominant equilibrium in a [Formula: see text] coordination game that actors play with their neighbors in a network. Using an extensive simulation analysis of over 100,000 networks with 2-25 actors, we show that the importance of network characteristics is restricted to a limited part of the payoff space. In this part, we conclude that the payoff-dominant equilibrium is chosen more often if network density is larger, the network is more centralized, and segmentation of the network is smaller. Moreover, it is more likely that heterogeneity in behavior persists if the network is more segmented and less centralized. Persistence of heterogeneous behavior is not related to network density.

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

Larsen, Michael B.; Van Horn, J. David; Wu, Fei

The synthesis of microporous polymers generally requires postpolymerization modification via hyper-cross-linking to trap the polymeric network in a state with high void volume. An alternative approach utilizes rigid, sterically demanding monomers to inhibit efficient packing, thus leading to a high degree of free volume between polymer side groups and main chains. Herein we combine polymers of intrinsic microporosity with polymerization-induced microphase separation (PIMS), a versatile methodology for the synthesis of nanostructured materials that can be rendered mesoporous. Copolymerization of various styrenic monomers with divinylbenzene in the presence of a poly(lactide) terminated with a chain-transfer agent (PLA-CTA) results in kinetic trappingmore » of a microphase-separated state. Subsequent etching of PLA provides a bicontinuous mesoporous network. Using equilibrium and kinetic nitrogen sorption experiments as well as positron annihilation lifetime spectroscopy (PALS), we demonstrate that variations in the steric characteristics of the styrenic monomer impart the network with microporosity, resulting in hierarchically (meso and micro) porous materials. Additionally, structure–property relationships of the styrenic monomer with total surface area and pore volume indicate that the glass transition temperature (Tg) of the corresponding styrenic homopolymers provides a reasonable measure of the steric interactions and resultant microporosity in these systems. Finally, PALS provides insight into micro- and mesoscopic void volume differences between porous monoliths containing either tert-butyl or TMS-modified styrenic monomers compared to the parent, unmodified styrene.« less

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

Samsel, R.W.; Perelson, A.S.

Red blood cells aggregate face-to-face to form long, cylindrical, straight chains and sometimes branched structures called rouleaux. Here the authors extend a kinetic model developed by R.W. Samsel and A.S. Perelson to include both the formation and dissociation of rouleaux. Thermodynamic constraints on the rate constants of the model imposed by the principle of detailed balance were examined. Incorporation of reverse reactions allows computation of mean sizes of rouleaux and straight chain segments within rouleaux, as functions of time and at equilibrium. Using the Flory-Stockmayer method from polymer chemistry, a closed-form solution was obtained for the size distribution of straightmore » chain segments within rouleaux at any point in the evolution of the reaction. The predictions of the theory compare favorably with data collected by D. Kernick, A.W.L. Jay, S. Rowlands, and L. Skibo on the kinetics of rouleaux formation. When rouleaux grow large, they may contain rings or loops and take on the appearance of a network. The importance of including the kinetics of ring closure in the development of realistic models of rouleaux formation was demonstrated.« less

Towards Non-Equilibrium Dynamics with Trapped Ions

NASA Astrophysics Data System (ADS)

Silbert, Ariel; Jubin, Sierra; Doret, Charlie

2016-05-01

Atomic systems are superbly suited to the study of non-equilibrium dynamics. These systems' exquisite isolation from environmental perturbations leads to long relaxation times that enable exploration of far-from-equilibrium phenomena. One example of particular relevance to experiments in trapped ion quantum information processing, metrology, and precision spectroscopy is the approach to thermal equilibrium of sympathetically cooled linear ion chains. Suitable manipulation of experimental parameters permits exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction, a topic of interest not only to the trapped ion community but also for the development of microelectronic devices and other nanoscale structures. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and discuss plans for future experiments in non-equilibrium statistical mechanics. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

Coupled pendula chains under parametric PT-symmetric driving force

NASA Astrophysics Data System (ADS)

Destyl, E.; Nuiro, S. P.; Pelinovsky, D. E.; Poullet, P.

2017-12-01

We consider a chain of coupled pendula pairs, where each pendulum is connected to the nearest neighbors in the longitudinal and transverse directions. The common strings in each pair are modulated periodically by an external force. In the limit of small coupling and near the 1 : 2 parametric resonance, we derive a novel system of coupled PT-symmetric discrete nonlinear Schrödinger equations, which has Hamiltonian symmetry but has no phase invariance. By using the conserved energy, we find the parameter range for the linear and nonlinear stability of the zero equilibrium. Numerical experiments illustrate how destabilization of the zero equilibrium takes place when the stability constraints are not satisfied. The central pendulum excites nearest pendula and this process continues until a dynamical equilibrium is reached where each pendulum in the chain oscillates at a finite amplitude.

A Compartmentalized Out-of-Equilibrium Enzymatic Reaction Network for Sustained Autonomous Movement

PubMed Central

2016-01-01

Every living cell is a compartmentalized out-of-equilibrium system exquisitely able to convert chemical energy into function. In order to maintain homeostasis, the flux of metabolites is tightly controlled by regulatory enzymatic networks. A crucial prerequisite for the development of lifelike materials is the construction of synthetic systems with compartmentalized reaction networks that maintain out-of-equilibrium function. Here, we aim for autonomous movement as an example of the conversion of feedstock molecules into function. The flux of the conversion is regulated by a rationally designed enzymatic reaction network with multiple feedforward loops. By compartmentalizing the network into bowl-shaped nanocapsules the output of the network is harvested as kinetic energy. The entire system shows sustained and tunable microscopic motion resulting from the conversion of multiple external substrates. The successful compartmentalization of an out-of-equilibrium reaction network is a major first step in harnessing the design principles of life for construction of adaptive and internally regulated lifelike systems. PMID:27924313

Bus-based park-and-ride system: a stochastic model on multimodal network with congestion pricing schemes

NASA Astrophysics Data System (ADS)

Liu, Zhiyuan; Meng, Qiang

2014-05-01

This paper focuses on modelling the network flow equilibrium problem on a multimodal transport network with bus-based park-and-ride (P&R) system and congestion pricing charges. The multimodal network has three travel modes: auto mode, transit mode and P&R mode. A continuously distributed value-of-time is assumed to convert toll charges and transit fares to time unit, and the users' route choice behaviour is assumed to follow the probit-based stochastic user equilibrium principle with elastic demand. These two assumptions have caused randomness to the users' generalised travel times on the multimodal network. A comprehensive network framework is first defined for the flow equilibrium problem with consideration of interactions between auto flows and transit (bus) flows. Then, a fixed-point model with unique solution is proposed for the equilibrium flows, which can be solved by a convergent cost averaging method. Finally, the proposed methodology is tested by a network example.

Prediction of U-Mo dispersion nuclear fuels with Al-Si alloy using artificial neural network

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

Susmikanti, Mike, E-mail: mike@batan.go.id; Sulistyo, Jos, E-mail: soj@batan.go.id

2014-09-30

Dispersion nuclear fuels, consisting of U-Mo particles dispersed in an Al-Si matrix, are being developed as fuel for research reactors. The equilibrium relationship for a mixture component can be expressed in the phase diagram. It is important to analyze whether a mixture component is in equilibrium phase or another phase. The purpose of this research it is needed to built the model of the phase diagram, so the mixture component is in the stable or melting condition. Artificial neural network (ANN) is a modeling tool for processes involving multivariable non-linear relationships. The objective of the present work is to developmore » code based on artificial neural network models of system equilibrium relationship of U-Mo in Al-Si matrix. This model can be used for prediction of type of resulting mixture, and whether the point is on the equilibrium phase or in another phase region. The equilibrium model data for prediction and modeling generated from experimentally data. The artificial neural network with resilient backpropagation method was chosen to predict the dispersion of nuclear fuels U-Mo in Al-Si matrix. This developed code was built with some function in MATLAB. For simulations using ANN, the Levenberg-Marquardt method was also used for optimization. The artificial neural network is able to predict the equilibrium phase or in the phase region. The develop code based on artificial neural network models was built, for analyze equilibrium relationship of U-Mo in Al-Si matrix.« less

Reprocessing and Recycling of Highly Cross-Linked Ion-Conducting Networks through Transalkylation Exchanges of C-N Bonds.

PubMed

Obadia, Mona M; Mudraboyina, Bhanu P; Serghei, Anatoli; Montarnal, Damien; Drockenmuller, Eric

2015-05-13

Exploiting exchangeable covalent bonds as dynamic cross-links recently afforded a new class of polymer materials coined as vitrimers. These permanent networks are insoluble and infusible, but the network topology can be reshuffled at high temperatures, thus enabling glasslike plastic deformation and reprocessing without depolymerization. We disclose herein the development of functional and high-value ion-conducting vitrimers that take inspiration from poly(ionic liquid)s. Tunable networks with high ionic content are obtained by the solvent- and catalyst-free polyaddition of an α-azide-ω-alkyne monomer and simultaneous alkylation of the resulting poly(1,2,3-triazole)s with a series of difunctional cross-linking agents. Temperature-induced transalkylation exchanges of C-N bonds between 1,2,3-triazolium cross-links and halide-functionalized dangling chains enable recycling and reprocessing of these highly cross-linked permanent networks. They can also be recycled by depolymerization with specific solvents able to displace the transalkylation equilibrium, and they display a great potential for applications that require solid electrolytes with excellent mechanical performances and facile processing such as supercapacitors, batteries, fuel cells, and separation membranes.

Economic order quantity (EOQ) by game theory approach in probabilistic supply chain system under service level constraint for items with imperfect quality

NASA Astrophysics Data System (ADS)

Setiawan, R.

2018-03-01

In this paper, Economic Order Quantity (EOQ) of probabilistic two-level supply – chain system for items with imperfect quality has been analyzed under service level constraint. A firm applies an active service level constraint to avoid unpredictable shortage terms in the objective function. Mathematical analysis of optimal result is delivered using two equilibrium scheme concept in game theory approach. Stackelberg’s equilibrium for cooperative strategy and Stackelberg’s Equilibrium for noncooperative strategy. This is a new approach to game theory result in inventory system whether service level constraint is applied by a firm in his moves.

Thermodynamics of stoichiometric biochemical networks in living systems far from equilibrium.

PubMed

Qian, Hong; Beard, Daniel A

2005-04-22

The principles of thermodynamics apply to both equilibrium and nonequilibrium biochemical systems. The mathematical machinery of the classic thermodynamics, however, mainly applies to systems in equilibrium. We introduce a thermodynamic formalism for the study of metabolic biochemical reaction (open, nonlinear) networks in both time-dependent and time-independent nonequilibrium states. Classical concepts in equilibrium thermodynamics-enthalpy, entropy, and Gibbs free energy of biochemical reaction systems-are generalized to nonequilibrium settings. Chemical motive force, heat dissipation rate, and entropy production (creation) rate, key concepts in nonequilibrium systems, are introduced. Dynamic equations for the thermodynamic quantities are presented in terms of the key observables of a biochemical network: stoichiometric matrix Q, reaction fluxes J, and chemical potentials of species mu without evoking empirical rate laws. Energy conservation and the Second Law are established for steady-state and dynamic biochemical networks. The theory provides the physiochemical basis for analyzing large-scale metabolic networks in living organisms.

Equilibrium pricing and ordering policies in a two-echelon supply chain in the presence of strategic customers.

PubMed

Sadjadi, Seyed J; Naeij, Jafar; Shavandi, Hasan; Makui, Ahmad

2016-06-07

This paper studying the impact of strategic customer behavior on decentralized supply chain gains and decisions, which includes a supplier, and a monopoly firm as a retailer who sells a single product over a finite two periods of selling season. We consider three types of customers: myopic, strategic and low-value customers. The problem is formulated as a bi-level game where at the second level (e.g. horizontal game), the retailer determines his/her equilibrium pricing strategy in a non-cooperative simultaneous general game with strategic customers who choose equilibrium purchasing strategy to maximize their expected surplus. At the first level (e.g. vertical game), the supplier competes with the retailer as leader and follower in the Stackelberg game. They set the wholesale price and initial stocking capacity to maximize their profits. Finally, a numerical study is presented to demonstrate the impacts of strategic behavior on supply chain gain and decisions; subsequently the effects of market parameters on decision variables and total profitability of supply chain's members is studied through a sensitivity analysis.

Expansion Potentials for Exact Far-from-Equilibrium Spreading of Particles and Energy

DOE PAGES

Vasseur, Romain; Karrasch, Christoph; Moore, Joel E.

2015-12-01

We report that the rates at which energy and particle densities move to equalize arbitrarily large temperature and chemical potential differences in an isolated quantum system have an emergent thermodynamical description whenever energy or particle current commutes with the Hamiltonian. Concrete examples include the energy current in the 1D spinless fermion model with nearest-neighbor interactions (XXZ spin chain), energy current in Lorentz-invariant theories or particle current in interacting Bose gases in arbitrary dimension. Even far from equilibrium, these rates are controlled by state functions, which we call "expansion potentials", expressed as integrals of equilibrium Drude weights. This relation between nonequilibriummore » quantities and linear response implies non-equilibrium Maxwell relations for the Drude weights. Lastly, we verify our results via DMRG calculations for the XXZ chain.« less

Influence of neural adaptation on dynamics and equilibrium state of neural activities in a ring neural network

NASA Astrophysics Data System (ADS)

Takiyama, Ken

2017-12-01

How neural adaptation affects neural information processing (i.e. the dynamics and equilibrium state of neural activities) is a central question in computational neuroscience. In my previous works, I analytically clarified the dynamics and equilibrium state of neural activities in a ring-type neural network model that is widely used to model the visual cortex, motor cortex, and several other brain regions. The neural dynamics and the equilibrium state in the neural network model corresponded to a Bayesian computation and statistically optimal multiple information integration, respectively, under a biologically inspired condition. These results were revealed in an analytically tractable manner; however, adaptation effects were not considered. Here, I analytically reveal how the dynamics and equilibrium state of neural activities in a ring neural network are influenced by spike-frequency adaptation (SFA). SFA is an adaptation that causes gradual inhibition of neural activity when a sustained stimulus is applied, and the strength of this inhibition depends on neural activities. I reveal that SFA plays three roles: (1) SFA amplifies the influence of external input in neural dynamics; (2) SFA allows the history of the external input to affect neural dynamics; and (3) the equilibrium state corresponds to the statistically optimal multiple information integration independent of the existence of SFA. In addition, the equilibrium state in a ring neural network model corresponds to the statistically optimal integration of multiple information sources under biologically inspired conditions, independent of the existence of SFA.

Rational design of functional and tunable oscillating enzymatic networks

NASA Astrophysics Data System (ADS)

Semenov, Sergey N.; Wong, Albert S. Y.; van der Made, R. Martijn; Postma, Sjoerd G. J.; Groen, Joost; van Roekel, Hendrik W. H.; de Greef, Tom F. A.; Huck, Wilhelm T. S.

2015-02-01

Life is sustained by complex systems operating far from equilibrium and consisting of a multitude of enzymatic reaction networks. The operating principles of biology's regulatory networks are known, but the in vitro assembly of out-of-equilibrium enzymatic reaction networks has proved challenging, limiting the development of synthetic systems showing autonomous behaviour. Here, we present a strategy for the rational design of programmable functional reaction networks that exhibit dynamic behaviour. We demonstrate that a network built around autoactivation and delayed negative feedback of the enzyme trypsin is capable of producing sustained oscillating concentrations of active trypsin for over 65 h. Other functions, such as amplification, analog-to-digital conversion and periodic control over equilibrium systems, are obtained by linking multiple network modules in microfluidic flow reactors. The methodology developed here provides a general framework to construct dissipative, tunable and robust (bio)chemical reaction networks.

Tracking polypeptide folds on the free energy surface: effects of the chain length and sequence.

PubMed

Brukhno, Andrey V; Ricchiuto, Piero; Auer, Stefan

2012-07-26

Characterization of the folding transition in polypeptides and assessing the thermodynamic stability of their structured folds are of primary importance for approaching the problem of protein folding. We use molecular dynamics simulations for a coarse grained polypeptide model in order to (1) obtain the equilibrium conformation diagram of homopolypeptides in a broad range of the chain lengths, N = 10, ..., 100, and temperatures, T (in a multicanonical ensemble), and (2) determine free energy profiles (FEPs) projected onto an optimal, so-called "natural", reaction coordinate that preserves the height of barriers and the diffusion coefficients on the underlying free energy hyper-surface. We then address the following fundamental questions. (i) How well does a kinetically determined free energy landscape of a single chain represent the polypeptide equilibrium (ensemble) behavior? In particular, under which conditions might the correspondence be lost, and what are the possible implications for the folding processes? (ii) How does the free energy landscape depend on the chain length (homopolypeptides) and the monomer interaction sequence (heteropolypeptides)? Our data reveal that at low T values equilibrium structures adopted by relatively short homopolypeptides (N < 60) are dominated by α-helical folds which correspond to the primary and secondary minima of the FEP. In contrast, longer homopolypeptides (N > 70), upon quasi-equilibrium cooling, fold preferentially in β-bundles with small helical portions, while the FEPs exhibit no distinct global minima. Moreover, subject to the choice of the initial configuration, at sufficiently low T, essentially metastable structures can be found and prevail far from the true thermodynamic equilibrium. We also show that, by sequence-enabling the polypeptide model, it is possible to restrict the chain to a very specific part of the configuration space, which results in substantial simplification and smoothing of the free energy landscape as compared to the case of the corresponding homopolypeptide.

Local Nash equilibrium in social networks.

PubMed

Zhang, Yichao; Aziz-Alaoui, M A; Bertelle, Cyrille; Guan, Jihong

2014-08-29

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

Local Nash Equilibrium in Social Networks

PubMed Central

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-01-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures. PMID:25169150

Local Nash Equilibrium in Social Networks

NASA Astrophysics Data System (ADS)

Zhang, Yichao; Aziz-Alaoui, M. A.; Bertelle, Cyrille; Guan, Jihong

2014-08-01

Nash equilibrium is widely present in various social disputes. As of now, in structured static populations, such as social networks, regular, and random graphs, the discussions on Nash equilibrium are quite limited. In a relatively stable static gaming network, a rational individual has to comprehensively consider all his/her opponents' strategies before they adopt a unified strategy. In this scenario, a new strategy equilibrium emerges in the system. We define this equilibrium as a local Nash equilibrium. In this paper, we present an explicit definition of the local Nash equilibrium for the two-strategy games in structured populations. Based on the definition, we investigate the condition that a system reaches the evolutionary stable state when the individuals play the Prisoner's dilemma and snow-drift game. The local Nash equilibrium provides a way to judge whether a gaming structured population reaches the evolutionary stable state on one hand. On the other hand, it can be used to predict whether cooperators can survive in a system long before the system reaches its evolutionary stable state for the Prisoner's dilemma game. Our work therefore provides a theoretical framework for understanding the evolutionary stable state in the gaming populations with static structures.

Multistability of memristive Cohen-Grossberg neural networks with non-monotonic piecewise linear activation functions and time-varying delays.

PubMed

Nie, Xiaobing; Zheng, Wei Xing; Cao, Jinde

2015-11-01

The problem of coexistence and dynamical behaviors of multiple equilibrium points is addressed for a class of memristive Cohen-Grossberg neural networks with non-monotonic piecewise linear activation functions and time-varying delays. By virtue of the fixed point theorem, nonsmooth analysis theory and other analytical tools, some sufficient conditions are established to guarantee that such n-dimensional memristive Cohen-Grossberg neural networks can have 5(n) equilibrium points, among which 3(n) equilibrium points are locally exponentially stable. It is shown that greater storage capacity can be achieved by neural networks with the non-monotonic activation functions introduced herein than the ones with Mexican-hat-type activation function. In addition, unlike most existing multistability results of neural networks with monotonic activation functions, those obtained 3(n) locally stable equilibrium points are located both in saturated regions and unsaturated regions. The theoretical findings are verified by an illustrative example with computer simulations. Copyright © 2015 Elsevier Ltd. All rights reserved.

Role of non-equilibrium conformations on driven polymer translocation

NASA Astrophysics Data System (ADS)

Katkar, H. H.; Muthukumar, M.

2018-01-01

One of the major theoretical methods in understanding polymer translocation through a nanopore is the Fokker-Planck formalism based on the assumption of quasi-equilibrium of polymer conformations. The criterion for applicability of the quasi-equilibrium approximation for polymer translocation is that the average translocation time per Kuhn segment, ⟨τ⟩/NK, is longer than the relaxation time τ0 of the polymer. Toward an understanding of conditions that would satisfy this criterion, we have performed coarse-grained three dimensional Langevin dynamics and multi-particle collision dynamics simulations. We have studied the role of initial conformations of a polyelectrolyte chain (which were artificially generated with a flow field) on the kinetics of its translocation across a nanopore under the action of an externally applied transmembrane voltage V (in the absence of the initial flow field). Stretched (out-of-equilibrium) polyelectrolyte chain conformations are deliberately and systematically generated and used as initial conformations in translocation simulations. Independent simulations are performed to study the relaxation behavior of these stretched chains, and a comparison is made between the relaxation time scale and the mean translocation time (⟨τ⟩). For such artificially stretched initial states, ⟨τ⟩/NK < τ0, demonstrating the inapplicability of the quasi-equilibrium approximation. Nevertheless, we observe a scaling of ⟨τ⟩ ˜ 1/V over the entire range of chain stretching studied, in agreement with the predictions of the Fokker-Planck model. On the other hand, for realistic situations where the initial artificially imposed flow field is absent, a comparison of experimental data reported in the literature with the theory of polyelectrolyte dynamics reveals that the Zimm relaxation time (τZimm) is shorter than the mean translocation time for several polymers including single stranded DNA (ssDNA), double stranded DNA (dsDNA), and synthetic polymers. Even when these data are rescaled assuming a constant effective velocity of translocation, it is found that for flexible (ssDNA and synthetic) polymers with NK Kuhn segments, the condition ⟨τ⟩/NK < τZimm is satisfied. We predict that for flexible polymers such as ssDNA, a crossover from quasi-equilibrium to non-equilibrium behavior would occur at NK ˜ O(1000).

Dynamics, morphogenesis and convergence of evolutionary quantum Prisoner's Dilemma games on networks

PubMed Central

Yong, Xi

2016-01-01

The authors proposed a quantum Prisoner's Dilemma (PD) game as a natural extension of the classic PD game to resolve the dilemma. Here, we establish a new Nash equilibrium principle of the game, propose the notion of convergence and discover the convergence and phase-transition phenomena of the evolutionary games on networks. We investigate the many-body extension of the game or evolutionary games in networks. For homogeneous networks, we show that entanglement guarantees a quick convergence of super cooperation, that there is a phase transition from the convergence of defection to the convergence of super cooperation, and that the threshold for the phase transitions is principally determined by the Nash equilibrium principle of the game, with an accompanying perturbation by the variations of structures of networks. For heterogeneous networks, we show that the equilibrium frequencies of super-cooperators are divergent, that entanglement guarantees emergence of super-cooperation and that there is a phase transition of the emergence with the threshold determined by the Nash equilibrium principle, accompanied by a perturbation by the variations of structures of networks. Our results explore systematically, for the first time, the dynamics, morphogenesis and convergence of evolutionary games in interacting and competing systems. PMID:27118882

Spreading out of perturbations in reversible reaction networks

NASA Astrophysics Data System (ADS)

Maslov, Sergei; Sneppen, Kim; Ispolatov, I.

2007-08-01

Using an example of physical interactions between proteins, we study how a perturbation propagates in the equilibrium of a network of reversible reactions governed by the law of mass action. We introduce a matrix formalism to describe the linear response of all equilibrium concentrations to shifts in total abundances of individual reactants, and reveal its heuristic analogy to the flow of electric current in a network of resistors. Our main conclusion is that, on average, the induced changes in equilibrium concentrations decay exponentially as a function of network distance from the source of perturbation. We analyze how this decay is influenced by such factors as the topology of a network, binding strength, and correlations between concentrations of neighboring nodes. We find that the minimal branching of the network, small values of dissociation constants, and low equilibrium free (unbound) concentrations of reacting substances all decrease the decay constant and thus increase the range of propagation. Exact analytic expressions for the decay constant are obtained for the case of equally strong interactions and uniform as well as oscillating concentrations on the Bethe lattice. Our general findings are illustrated using a real network of protein-protein interactions in baker's yeast with experimentally determined protein concentrations.

Water transport, free volume, and polymer dynamics in crosslinked polymer networks

NASA Astrophysics Data System (ADS)

Frieberg, Bradley; Soles, Christopher

Many technologies rely on amorphous polymer membranes that selectively transport small molecules or ions, which has led to a significant scientific interest in elucidating the mechanisms of transport. A recurring theme among several different materials systems is that free volume and polymer chain dynamics facilitate transport. In order to understand the interplay between free volume, transport and polymer dynamics we quantify these properties for a model epoxy network. The epoxy chemistry allows for systematically varying both the structural rigidity of the network as well as the cross-link density. We performed positron annihilation lifetime spectroscopy measurements to characterize the unoccupied volume and correlated the unoccupied volume to the equilibrium moisture uptake and effective diffusion coefficient. We have recently extended this work to include polymer dynamics measured by quasi-elastic neutron scattering on the NIST High Flux Backscatter Spectrometer. These measurements reveal a strong correlation between the MSD and the transport kinetics, which was even stronger than the correlation previously observed between free volume and water diffusion. These observations challenge previous theories that suggest free volume governs transport.

Incorporating environmental justice measures into equilibrium-based transportation network design models

DOT National Transportation Integrated Search

2007-08-01

This research outlines three major challenges of incorporating Environmental Justice (EJ) into metropolitan transportation planning and proposes a new variation of the user equilibrium discrete network design problem (UEDNDP) for achieving EJ amongst...

Matrix-valued Boltzmann equation for the nonintegrable Hubbard chain.

PubMed

Fürst, Martin L R; Mendl, Christian B; Spohn, Herbert

2013-07-01

The standard Fermi-Hubbard chain becomes nonintegrable by adding to the nearest neighbor hopping additional longer range hopping amplitudes. We assume that the quartic interaction is weak and investigate numerically the dynamics of the chain on the level of the Boltzmann type kinetic equation. Only the spatially homogeneous case is considered. We observe that the huge degeneracy of stationary states in the case of nearest neighbor hopping is lost and the convergence to the thermal Fermi-Dirac distribution is restored. The convergence to equilibrium is exponentially fast. However for small next-nearest neighbor hopping amplitudes one has a rapid relaxation towards the manifold of quasistationary states and slow relaxation to the final equilibrium state.

Efficiency of muscle contraction. The chemimechanic equilibrium

NASA Astrophysics Data System (ADS)

Becker, E. W.

1991-10-01

Although muscle contraction is one of the principal themes of biological research, the exact mechanism whereby the chemical free energy of ATP hydrolysis is converted into mechanical work remains elusive. The high thermodynamic efficiency of the process, above all, is difficult to explain on the basis of present theories. A model of the elementary effect in muscle contraction is proposed which aims at high thermodynamic efficiency based on an approximate equilibrium between chemical and mechanical forces throughout the transfer of free energy. The experimental results described in the literature support the assumption that chemimechanic equilibrium is approximated by a free energy transfer system based on the binding of divalent metal ions to the myosin light chains. Muscle contraction demonstrated without light chains is expected to proceed with a considerably lower efficiency. Free energy transfer systems based on the binding of ions to proteins seem to be widespread in the cell. By establishing an approximate chemimechanic equilibrium, they could facilitate biological reactions considerably and save large amounts of free energy. The concept of chemimechanic equilibrium is seen as a supplementation to the concept of chemiosmotic equilibrium introduced for the membrane transport by P. Mitchell.

Fluctuations in Mass-Action Equilibrium of Protein Binding Networks

NASA Astrophysics Data System (ADS)

Yan, Koon-Kiu; Walker, Dylan; Maslov, Sergei

2008-12-01

We consider two types of fluctuations in the mass-action equilibrium in protein binding networks. The first type is driven by slow changes in total concentrations of interacting proteins. The second type (spontaneous) is caused by quickly decaying thermodynamic deviations away from equilibrium. We investigate the effects of network connectivity on fluctuations by comparing them to scenarios in which the interacting pair is isolated from the network and analytically derives bounds on fluctuations. Collective effects are shown to sometimes lead to large amplification of spontaneous fluctuations. The strength of both types of fluctuations is positively correlated with the complex connectivity and negatively correlated with complex concentration. Our general findings are illustrated using a curated network of protein interactions and multiprotein complexes in baker’s yeast, with empirical protein concentrations.

Global asymptotic stability to a generalized Cohen-Grossberg BAM neural networks of neutral type delays.

PubMed

Zhang, Zhengqiu; Liu, Wenbin; Zhou, Dongming

2012-01-01

In this paper, we first discuss the existence of a unique equilibrium point of a generalized Cohen-Grossberg BAM neural networks of neutral type delays by means of the Homeomorphism theory and inequality technique. Then, by applying the existence result of an equilibrium point and constructing a Lyapunov functional, we study the global asymptotic stability of the equilibrium solution to the above Cohen-Grossberg BAM neural networks of neutral type. In our results, the hypothesis for boundedness in the existing paper, which discussed Cohen-Grossberg neural networks of neutral type on the activation functions, are removed. Finally, we give an example to demonstrate the validity of our global asymptotic stability result for the above neural networks. Copyright © 2011 Elsevier Ltd. All rights reserved.

Equilibrium thermodynamics and folding kinetics of a short, fast-folding, beta-hairpin.

PubMed

Jimenez-Cruz, Camilo A; Garcia, Angel E

2014-04-14

Equilibrium thermodynamics of a short beta-hairpin are studied using unbiased all-atom replica exchange molecular dynamics simulations in explicit solvent. An exploratory analysis of the free energy landscape of the system is provided in terms of various structural characteristics, for both the folded and unfolded ensembles. We find that the favorable interactions between the ends introduced by the tryptophan cap, along with the flexibility of the turn region, explain the remarkable stability of the folded state. Charging of the N termini results in effective roughening of the free energy landscape and stabilization of non-native contacts. Folding-unfolding dynamics are further discussed using a set of 2413 independent molecular dynamics simulations, 2 ns to 20 ns long, at the melting temperature of the beta-hairpin. A novel method for the construction of Markov models consisting of an iterative refinement of the discretization in reduced dimensionality is presented and used to generate a detailed kinetic network of the system. The hairpin is found to fold heterogeneously on sub-microsecond timescales, with the relative position of the tryptophan side chains driving the selection of the specific pathway.

Stronger Intermolecular Forces or Closer Molecular Spacing? Key Impact Factor Research of Gelator Self-Assembly Mechanism.

PubMed

Chen, Si; An, Zhihang; Tong, Xiaoqian; Chen, Yining; Ma, Meng; Shi, Yanqin; Wang, Xu

2017-12-19

The benzene ring of low-molecular-weight gelators provides strong intermolecular forces but increases molecular spacing during self-assembly. To explore both of the above influences on the gel properties, we synthesize two gelators (Glu-CBZ and Glu-DPA) consisting of the same terminal long side chain but different aliphatic functional groups. The aliphatic functional groups are carbobenzoxy group and diphenyl phosphate group. The self-assembly driving forces, self-organization patterns, network morphologies, rheological properties, and the influences of solvents are researched through 1 H NMR spectra, Fourier transform infrared spectra, field-emission scanning electron microscopy images, rheological characterizations curves, tube-inversion experiment, and calculation of van't Hoff plots. The results show that the carbobenzoxy group of Glu-CBZ makes molecules pack more tightly such that it improves the gel properties during static equilibrium. Whereas the diphenyl phosphate group of Glu-DPA provides stronger intermolecular forces, performing outstandingly during dynamic equilibrium. It is advantageous to further investigate the competitive relationship in gel system between the increased number of functional groups and the consequent steric effect.

Equilibrium and nonequilibrium models on Solomon networks

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2016-05-01

We investigate the critical properties of the equilibrium and nonequilibrium systems on Solomon networks. The equilibrium and nonequilibrium systems studied here are the Ising and Majority-vote models, respectively. These systems are simulated by applying the Monte Carlo method. We calculate the critical points, as well as the critical exponents ratio γ/ν, β/ν and 1/ν. We find that both systems present identical exponents on Solomon networks and are of different universality class as the regular two-dimensional ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

Several comparison result of two types of equilibrium (Pareto Schemes and Stackelberg Scheme) of game theory approach in probabilistic vendor – buyer supply chain system with imperfect quality

NASA Astrophysics Data System (ADS)

Setiawan, R.

2018-05-01

In this paper, Economic Order Quantity (EOQ) of the vendor-buyer supply-chain model under a probabilistic condition with imperfect quality items has been analysed. The analysis is delivered using two concepts in game theory approach, which is Stackelberg equilibrium and Pareto Optimal, under non-cooperative and cooperative games, respectively. Another result is getting acomparison of theoptimal result between integrated scheme and game theory approach based on analytical and numerical result using appropriate simulation data.

Fuzzy Entropy Method for Quantifying Supply Chain Networks Complexity

NASA Astrophysics Data System (ADS)

Zhang, Jihui; Xu, Junqin

Supply chain is a special kind of complex network. Its complexity and uncertainty makes it very difficult to control and manage. Supply chains are faced with a rising complexity of products, structures, and processes. Because of the strong link between a supply chain’s complexity and its efficiency the supply chain complexity management becomes a major challenge of today’s business management. The aim of this paper is to quantify the complexity and organization level of an industrial network working towards the development of a ‘Supply Chain Network Analysis’ (SCNA). By measuring flows of goods and interaction costs between different sectors of activity within the supply chain borders, a network of flows is built and successively investigated by network analysis. The result of this study shows that our approach can provide an interesting conceptual perspective in which the modern supply network can be framed, and that network analysis can handle these issues in practice.

Complete stability of delayed recurrent neural networks with Gaussian activation functions.

PubMed

Liu, Peng; Zeng, Zhigang; Wang, Jun

2017-01-01

This paper addresses the complete stability of delayed recurrent neural networks with Gaussian activation functions. By means of the geometrical properties of Gaussian function and algebraic properties of nonsingular M-matrix, some sufficient conditions are obtained to ensure that for an n-neuron neural network, there are exactly 3 k equilibrium points with 0≤k≤n, among which 2 k and 3 k -2 k equilibrium points are locally exponentially stable and unstable, respectively. Moreover, it concludes that all the states converge to one of the equilibrium points; i.e., the neural networks are completely stable. The derived conditions herein can be easily tested. Finally, a numerical example is given to illustrate the theoretical results. Copyright © 2016 Elsevier Ltd. All rights reserved.

Ring[bond]chain tautomerism of 2-Aryl-substituted cis- and trans-decahydroquinazolines.

PubMed

Lázár, László; Göblyös, Anikó; Martinek, Tamás A; Fülöp, Ferenc

2002-07-12

In CDCl(3) at 300 K, 2-aryl-substituted cis- and trans-3-isopropyldecahydroquinazolines and trans-3-phenyldecahydroquinazolines proved to be three-component (r(1)[bond]o[bond]r(2)) ring[bond]chain tautomeric mixtures, whereas only ring-closed tautomers could be detected for the 3-methyl-substituted analogues. The proportions of the ring-chain tautomeric forms at equilibrium were strongly influenced by the N-substitutents and the cis-trans ring junction and could be described by the equation log K(X) = rho sigma(+) + log K(X=H). These are the first examples among 2-aryl-1,3-N,N-heterocycles of a three-component ring-chain tautomeric equilibrium characterized by a Hammett-type equation. The stabilities of the ring-closed forms of cis- and trans-2-aryldecahydroquinazolines and the corresponding 3,1-benzoxazines were found to increase in the following sequence of the heteroatom at position 3: NPh < N-i-Pr < O < NMe.

Modeling chain folding in protein-constrained circular DNA.

PubMed Central

Martino, J A; Olson, W K

1998-01-01

An efficient method for sampling equilibrium configurations of DNA chains binding one or more DNA-bending proteins is presented. The technique is applied to obtain the tertiary structures of minimal bending energy for a selection of dinucleosomal minichromosomes that differ in degree of protein-DNA interaction, protein spacing along the DNA chain contour, and ring size. The protein-bound portions of the DNA chains are represented by tight, left-handed supercoils of fixed geometry. The protein-free regions are modeled individually as elastic rods. For each random spatial arrangement of the two nucleosomes assumed during a stochastic search for the global minimum, the paths of the flexible connecting DNA segments are determined through a numerical solution of the equations of equilibrium for torsionally relaxed elastic rods. The minimal energy forms reveal how protein binding and spacing and plasmid size differentially affect folding and offer new insights into experimental minichromosome systems. PMID:9591675

A distal point mutation in the streptavidin-biotin complex preserves structure but diminishes binding affinity: experimental evidence of electronic polarization effects?

PubMed

Baugh, Loren; Le Trong, Isolde; Cerutti, David S; Gülich, Susanne; Stayton, Patrick S; Stenkamp, Ronald E; Lybrand, Terry P

2010-06-08

We have identified a distal point mutation in streptavidin that causes a 1000-fold reduction in biotin binding affinity without disrupting the equilibrium complex structure. The F130L mutation creates a small cavity occupied by a water molecule; however, all neighboring side chain positions are preserved, and protein-biotin hydrogen bonds are unperturbed. Molecular dynamics simulations reveal a reduced mobility of biotin binding residues but no observable destabilization of protein-ligand interactions. Our combined structural and computational studies suggest that the additional water molecule may affect binding affinity through an electronic polarization effect that impacts the highly cooperative hydrogen bonding network in the biotin binding pocket.

Ion transferring in polyelectrolyte networks in electric fields

NASA Astrophysics Data System (ADS)

Li, Honghao; Erbas, Aykut; Zwanikken, Jos; Olvera de La Cruz, Monica

Ion-conducting polyelectrolyte gels have drawn the attention of many researchers in the last few decades as they have wide applications not only in lithium batteries but also as stretchable, transparent ionic conductor or ionic cables devices. However, ion dynamics in polyelectrolyte gels has been much less studied analytically or computationally due to the complicated interplay of long-range electrostatic and short-range interactions. Here we propose a coarse-grained non-equilibrium molecular dynamics simulation to study the ion dynamics in polyelectrolyte gels under external electric fields. We found a nonlinear response region where the molar conductivity of polyelectrolyte gels increases with external fields. We propose counterion redistribution under electric fields as the driving mechanism. We also found the ionic conductivity to be modulated by changing polylelectrolyte network topology such as the chain length. Our discovery reveals the essential difference of ion dynamics between electrolytes and polyelectrolyte gels. These results will expand our understanding in charged polymeric systems and help in designing ion-conducting devices with higher conductivity.

Eliminating the Cuspidal Temperature Profile of a Non-equilibrium Chain

NASA Astrophysics Data System (ADS)

Cândido, Michael M.; M. Morgado, Welles A.; Duarte Queirós, Sílvio M.

2017-06-01

In 1967, Z. Rieder, J. L. Lebowitz, and E. Lieb (RLL) introduced a model of heat conduction on a crystal that became a milestone problem of non-equilibrium statistical mechanics. Along with its inability to reproduce Fourier's law—which subsequent generalizations have been trying to amend—the RLL model is also characterized by awkward cusps at the ends of the non-equilibrium chain, an effect that has endured all these years without a satisfactory answer. In this paper, we first show that such trait stems from the insufficiency of pinning interactions between the chain and the substrate. Assuming the possibility of pinning the chain, the analysis of the temperature profile in the space of parameters reveals that for a proper combination of the border and bulk pinning values, the temperature profile may shift twice between the RLL cuspidal behavior and the expected monotonic local temperature evolution along the system, as a function of the pinning. At those inversions, the temperature profile along the chain is characterized by perfect plateaux: at the first threshold, the cumulants of the heat flux reach their maxima and the vanishing of the two-point velocity correlation function for all sites of the chain so that the system behaves similarly to a "phonon box." On the other hand, at the second change of the temperature profile, we still have the vanishing of the two-point correlation function but only for the bulk, which explains the emergence of the temperature plateau and thwarts the reaching of the maximal values of the cumulants of the heat flux.

Multilayered complex network datasets for three supply chain network archetypes on an urban road grid.

PubMed

Viljoen, Nadia M; Joubert, Johan W

2018-02-01

This article presents the multilayered complex network formulation for three different supply chain network archetypes on an urban road grid and describes how 500 instances were randomly generated for each archetype. Both the supply chain network layer and the urban road network layer are directed unweighted networks. The shortest path set is calculated for each of the 1 500 experimental instances. The datasets are used to empirically explore the impact that the supply chain's dependence on the transport network has on its vulnerability in Viljoen and Joubert (2017) [1]. The datasets are publicly available on Mendeley (Joubert and Viljoen, 2017) [2].

Dynamics of epidemic spreading model with drug-resistant variation on scale-free networks

NASA Astrophysics Data System (ADS)

Wan, Chen; Li, Tao; Zhang, Wu; Dong, Jing

2018-03-01

Considering the influence of the virus' drug-resistant variation, a novel SIVRS (susceptible-infected-variant-recovered-susceptible) epidemic spreading model with variation characteristic on scale-free networks is proposed in this paper. By using the mean-field theory, the spreading dynamics of the model is analyzed in detail. Then, the basic reproductive number R0 and equilibriums are derived. Studies show that the existence of disease-free equilibrium is determined by the basic reproductive number R0. The relationships between the basic reproductive number R0, the variation characteristic and the topology of the underlying networks are studied in detail. Furthermore, our studies prove the global stability of the disease-free equilibrium, the permanence of epidemic and the global attractivity of endemic equilibrium. Numerical simulations are performed to confirm the analytical results.

Redistribution of flexibility in stabilizing antibody fragment mutants follows Le Châtelier's principle.

PubMed

Li, Tong; Tracka, Malgorzata B; Uddin, Shahid; Casas-Finet, Jose; Jacobs, Donald J; Livesay, Dennis R

2014-01-01

Le Châtelier's principle is the cornerstone of our understanding of chemical equilibria. When a system at equilibrium undergoes a change in concentration or thermodynamic state (i.e., temperature, pressure, etc.), La Châtelier's principle states that an equilibrium shift will occur to offset the perturbation and a new equilibrium is established. We demonstrate that the effects of stabilizing mutations on the rigidity ⇔ flexibility equilibrium within the native state ensemble manifest themselves through enthalpy-entropy compensation as the protein structure adjusts to restore the global balance between the two. Specifically, we characterize the effects of mutation to single chain fragments of the anti-lymphotoxin-β receptor antibody using a computational Distance Constraint Model. Statistically significant changes in the distribution of both rigidity and flexibility within the molecular structure is typically observed, where the local perturbations often lead to distal shifts in flexibility and rigidity profiles. Nevertheless, the net gain or loss in flexibility of individual mutants can be skewed. Despite all mutants being exclusively stabilizing in this dataset, increased flexibility is slightly more common than increased rigidity. Mechanistically the redistribution of flexibility is largely controlled by changes in the H-bond network. For example, a stabilizing mutation can induce an increase in rigidity locally due to the formation of new H-bonds, and simultaneously break H-bonds elsewhere leading to increased flexibility distant from the mutation site via Le Châtelier. Increased flexibility within the VH β4/β5 loop is a noteworthy illustration of this long-range effect.

Redistribution of Flexibility in Stabilizing Antibody Fragment Mutants Follows Le Châtelier’s Principle

PubMed Central

Li, Tong; Tracka, Malgorzata B.; Uddin, Shahid; Casas-Finet, Jose; Jacobs, Donald J.; Livesay, Dennis R.

2014-01-01

Le Châtelier’s principle is the cornerstone of our understanding of chemical equilibria. When a system at equilibrium undergoes a change in concentration or thermodynamic state (i.e., temperature, pressure, etc.), La Châtelier’s principle states that an equilibrium shift will occur to offset the perturbation and a new equilibrium is established. We demonstrate that the effects of stabilizing mutations on the rigidity ⇔ flexibility equilibrium within the native state ensemble manifest themselves through enthalpy-entropy compensation as the protein structure adjusts to restore the global balance between the two. Specifically, we characterize the effects of mutation to single chain fragments of the anti-lymphotoxin-β receptor antibody using a computational Distance Constraint Model. Statistically significant changes in the distribution of both rigidity and flexibility within the molecular structure is typically observed, where the local perturbations often lead to distal shifts in flexibility and rigidity profiles. Nevertheless, the net gain or loss in flexibility of individual mutants can be skewed. Despite all mutants being exclusively stabilizing in this dataset, increased flexibility is slightly more common than increased rigidity. Mechanistically the redistribution of flexibility is largely controlled by changes in the H-bond network. For example, a stabilizing mutation can induce an increase in rigidity locally due to the formation of new H-bonds, and simultaneously break H-bonds elsewhere leading to increased flexibility distant from the mutation site via Le Châtelier. Increased flexibility within the VH β4/β5 loop is a noteworthy illustration of this long-range effect. PMID:24671209

Role of non-equilibrium conformations on driven polymer translocation.

PubMed

Katkar, H H; Muthukumar, M

2018-01-14

One of the major theoretical methods in understanding polymer translocation through a nanopore is the Fokker-Planck formalism based on the assumption of quasi-equilibrium of polymer conformations. The criterion for applicability of the quasi-equilibrium approximation for polymer translocation is that the average translocation time per Kuhn segment, ⟨τ⟩/N K , is longer than the relaxation time τ 0 of the polymer. Toward an understanding of conditions that would satisfy this criterion, we have performed coarse-grained three dimensional Langevin dynamics and multi-particle collision dynamics simulations. We have studied the role of initial conformations of a polyelectrolyte chain (which were artificially generated with a flow field) on the kinetics of its translocation across a nanopore under the action of an externally applied transmembrane voltage V (in the absence of the initial flow field). Stretched (out-of-equilibrium) polyelectrolyte chain conformations are deliberately and systematically generated and used as initial conformations in translocation simulations. Independent simulations are performed to study the relaxation behavior of these stretched chains, and a comparison is made between the relaxation time scale and the mean translocation time (⟨τ⟩). For such artificially stretched initial states, ⟨τ⟩/N K < τ 0 , demonstrating the inapplicability of the quasi-equilibrium approximation. Nevertheless, we observe a scaling of ⟨τ⟩ ∼ 1/V over the entire range of chain stretching studied, in agreement with the predictions of the Fokker-Planck model. On the other hand, for realistic situations where the initial artificially imposed flow field is absent, a comparison of experimental data reported in the literature with the theory of polyelectrolyte dynamics reveals that the Zimm relaxation time (τ Zimm ) is shorter than the mean translocation time for several polymers including single stranded DNA (ssDNA), double stranded DNA (dsDNA), and synthetic polymers. Even when these data are rescaled assuming a constant effective velocity of translocation, it is found that for flexible (ssDNA and synthetic) polymers with N K Kuhn segments, the condition ⟨τ⟩/N K < τ Zimm is satisfied. We predict that for flexible polymers such as ssDNA, a crossover from quasi-equilibrium to non-equilibrium behavior would occur at N K ∼ O(1000).

Bond-equilibrium theory of liquid Se-Te alloys. II. Effect of singly attached ring molecules

NASA Astrophysics Data System (ADS)

Cutler, Melvin; Bez, Wolfgang G.

1981-06-01

A statistical-mechanical theory for bond equilibrium of chain polymers containing threefold (3F) and onefold (1F) bond defects is extended to include the effects of free ring molecules and ring molecules attached to chains by a single 3F atom. Positively charged singly attached rings are shown to play a key role in bond equilibrium in liquid Sex Te1-x by permitting the formation of ion pairs in which both constituents are effectively chain terminators, thus decreasing the average polymer size. The theory is applied to explain the behavior of the paramagnetic susceptibility, χp, and electronic transport as affected by the Fermi energy EF. It is found that the increase in χp with the concentration of Te is primarily the result of the smaller energy for breaking Te bonds. In addition, attached rings play an important role in determining the effect of temperature on χp. At x<~0.5, the concentrations of both free and attached rings becomes small at high T because of the high concentration of bond defects.

Stability and Bifurcation Analysis of a Three-Species Food Chain Model with Fear

NASA Astrophysics Data System (ADS)

Panday, Pijush; Pal, Nikhil; Samanta, Sudip; Chattopadhyay, Joydev

In the present paper, we investigate the impact of fear in a tri-trophic food chain model. We propose a three-species food chain model, where the growth rate of middle predator is reduced due to the cost of fear of top predator, and the growth rate of prey is suppressed due to the cost of fear of middle predator. Mathematical properties such as equilibrium analysis, stability analysis, bifurcation analysis and persistence have been investigated. We also describe the global stability analysis of the equilibrium points. Our numerical simulations reveal that cost of fear in basal prey may exhibit bistability by producing unstable limit cycles, however, fear in middle predator can replace unstable limit cycles by a stable limit cycle or a stable interior equilibrium. We observe that fear can stabilize the system from chaos to stable focus through the period-halving phenomenon. We conclude that chaotic dynamics can be controlled by the fear factors. We apply basic tools of nonlinear dynamics such as Poincaré section and maximum Lyapunov exponent to identify the chaotic behavior of the system.

Two-dimensional heteroclinic attractor in the generalized Lotka-Volterra system

NASA Astrophysics Data System (ADS)

Afraimovich, Valentin S.; Moses, Gregory; Young, Todd

2016-05-01

We study a simple dynamical model exhibiting sequential dynamics. We show that in this model there exist sets of parameter values for which a cyclic chain of saddle equilibria, O k , k=1,\\ldots,p , have two-dimensional unstable manifolds that contain orbits connecting each O k to the next two equilibrium points O k+1 and O k+2 in the chain ({{O}p+1}={{O}1} ). We show that the union of these equilibria and their unstable manifolds form a two-dimensional surface with a boundary that is homeomorphic to a cylinder if p is even and a Möbius strip if p is odd. If, further, each equilibrium in the chain satisfies a condition called ‘dissipativity’, then this surface is asymptotically stable.

Dynamical potentials for nonequilibrium quantum many-body phases

NASA Astrophysics Data System (ADS)

Roy, Sthitadhi; Lazarides, Achilleas; Heyl, Markus; Moessner, Roderich

2018-05-01

Out of equilibrium phases of matter exhibiting order in individual eigenstates, such as many-body localized spin glasses and discrete time crystals, can be characterized by inherently dynamical quantities such as spatiotemporal correlation functions. In this paper, we introduce dynamical potentials which act as generating functions for such correlations and capture eigenstate phases and order. These potentials show formal similarities to their equilibrium counterparts, namely thermodynamic potentials. We provide three representative examples: a disordered XXZ chain showing many-body localization, a disordered Ising chain exhibiting spin-glass order, and its periodically-driven cousin exhibiting time-crystalline order.

Stochastic entangled chain dynamics of dense polymer solutions.

PubMed

Kivotides, Demosthenes; Wilkin, S Louise; Theofanous, Theo G

2010-10-14

We propose an adjustable-parameter-free, entangled chain dynamics model of dense polymer solutions. The model includes the self-consistent dynamics of molecular chains and solvent by describing the former via coarse-grained polymer dynamics that incorporate hydrodynamic interaction effects, and the latter via the forced Stokes equation. Real chain elasticity is modeled via the inclusion of a Pincus regime in the polymer's force-extension curve. Excluded volume effects are taken into account via the combined action of coarse-grained intermolecular potentials and explicit geometric tracking of chain entanglements. We demonstrate that entanglements are responsible for a new (compared to phantom chain dynamics), slow relaxation mode whose characteristic time scale agrees very well with experiment. Similarly good agreement between theory and experiment is also obtained for the equilibrium chain size. We develop methods for the solution of the model in periodic flow domains and apply them to the computation of entangled polymer solutions in equilibrium. We show that the number of entanglements Π agrees well with the number of entanglements expected on the basis of tube theory, satisfactorily reproducing the latter's scaling of Π with the polymer volume fraction φ. Our model predicts diminishing chain size with concentration, thus vindicating Flory's suggestion of excluded volume effects screening in dense solutions. The predicted scaling of chain size with φ is consistent with the heuristic, Flory theory based value.

Stability of ecological industry chain: an entropy model approach.

PubMed

Wang, Qingsong; Qiu, Shishou; Yuan, Xueliang; Zuo, Jian; Cao, Dayong; Hong, Jinglan; Zhang, Jian; Dong, Yong; Zheng, Ying

2016-07-01

A novel methodology is proposed in this study to examine the stability of ecological industry chain network based on entropy theory. This methodology is developed according to the associated dissipative structure characteristics, i.e., complexity, openness, and nonlinear. As defined in the methodology, network organization is the object while the main focus is the identification of core enterprises and core industry chains. It is proposed that the chain network should be established around the core enterprise while supplementation to the core industry chain helps to improve system stability, which is verified quantitatively. Relational entropy model can be used to identify core enterprise and core eco-industry chain. It could determine the core of the network organization and core eco-industry chain through the link form and direction of node enterprises. Similarly, the conductive mechanism of different node enterprises can be examined quantitatively despite the absence of key data. Structural entropy model can be employed to solve the problem of order degree for network organization. Results showed that the stability of the entire system could be enhanced by the supplemented chain around the core enterprise in eco-industry chain network organization. As a result, the sustainability of the entire system could be further improved.

Adaptive Chemical Networks under Non-Equilibrium Conditions: The Evaporating Droplet.

PubMed

Armao, Joseph J; Lehn, Jean-Marie

2016-10-17

Non-volatile solutes in an evaporating drop experience an out-of-equilibrium state due to non-linear concentration effects and complex flow patterns. Here, we demonstrate a small molecule chemical reaction network that undergoes a rapid adaptation response to the out-of-equilibrium conditions inside the droplet leading to control over the molecular constitution and spatial arrangement of the deposition pattern. Adaptation results in a pronounced coffee stain effect and coupling to chemical concentration gradients within the drop is demonstrated. Amplification and suppression of network species are readily identifiable with confocal fluorescence microscopy. We anticipate that these observations will contribute to the design and exploration of out-of-equilibrium chemical systems, as well as be useful towards the development of point-of-care medical diagnostics and controlled deposition of small molecules through inkjet printing. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

Equilibrium and nonequilibrium models on solomon networks with two square lattices

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

We investigate the critical properties of the equilibrium and nonequilibrium two-dimensional (2D) systems on Solomon networks with both nearest and random neighbors. The equilibrium and nonequilibrium 2D systems studied here by Monte Carlo simulations are the Ising and Majority-vote 2D models, respectively. We calculate the critical points as well as the critical exponent ratios γ/ν, β/ν, and 1/ν. We find that numerically both systems present the same exponents on Solomon networks (2D) and are of different universality class than the regular 2D ferromagnetic model. Our results are in agreement with the Grinstein criterion for models with up and down symmetry on regular lattices.

Global stability of an SIR model with differential infectivity on complex networks

NASA Astrophysics Data System (ADS)

Yuan, Xinpeng; Wang, Fang; Xue, Yakui; Liu, Maoxing

2018-06-01

In this paper, an SIR model with birth and death on complex networks is analyzed, where infected individuals are divided into m groups according to their infection and contact between human is treated as a scale-free social network. We obtain the basic reproduction number R0 as well as the effects of various immunization schemes. The results indicate that the disease-free equilibrium is locally and globally asymptotically stable in some conditions, otherwise disease-free equilibrium is unstable and exists an unique endemic equilibrium that is globally asymptotically stable. Our theoretical results are confirmed by numerical simulations and a promising way for infectious diseases control is suggested.

Statistical Ring Catenation under Thermodynamic Control: Should the Jacobson-Stockmayer Cyclization Theory Take into Account Catenane Formation?

PubMed

Di Stefano, Stefano; Ercolani, Gianfranco

2017-01-26

An extension of the Jacobson-Stockmayer theory is presented to include the reversible formation of [2]catenanes in a ring-chain system under thermodynamic control. The extended theory is based on the molar catenation constant, measuring the ease of catenation of two ring oligomers, whose expression was obtained in a previous work. Two scenarios have been considered: that of "thick" (hydrocarbon-like) chains and that of "thin" (DNA-like) chains. In the case of "thick" chains, the formation of catenanes can be neglected, unless in the unlikely case of a very large value of the equilibrium constant for linear propagation (K ≈ 10 8 mol -1 L, or larger). For K tending to infinity, the system becomes a chain-free system where only ring-catenane equilibria occur. Under this condition, there is a critical concentration below which only rings are present at equilibrium and above which the ring fraction remains constant, and the excess monomer is converted only into catenanes. In the case of "thin" chains, the formation of catenanes cannot be neglected even for values of K as low as 10 2 mol -1 L, thus justifying the use of the extended theory.

Network evolution model for supply chain with manufactures as the core.

PubMed

Fang, Haiyang; Jiang, Dali; Yang, Tinghong; Fang, Ling; Yang, Jian; Li, Wu; Zhao, Jing

2018-01-01

Building evolution model of supply chain networks could be helpful to understand its development law. However, specific characteristics and attributes of real supply chains are often neglected in existing evolution models. This work proposes a new evolution model of supply chain with manufactures as the core, based on external market demand and internal competition-cooperation. The evolution model assumes the external market environment is relatively stable, considers several factors, including specific topology of supply chain, external market demand, ecological growth and flow conservation. The simulation results suggest that the networks evolved by our model have similar structures as real supply chains. Meanwhile, the influences of external market demand and internal competition-cooperation to network evolution are analyzed. Additionally, 38 benchmark data sets are applied to validate the rationality of our evolution model, in which, nine manufacturing supply chains match the features of the networks constructed by our model.

Network evolution model for supply chain with manufactures as the core

PubMed Central

Jiang, Dali; Fang, Ling; Yang, Jian; Li, Wu; Zhao, Jing

2018-01-01

Building evolution model of supply chain networks could be helpful to understand its development law. However, specific characteristics and attributes of real supply chains are often neglected in existing evolution models. This work proposes a new evolution model of supply chain with manufactures as the core, based on external market demand and internal competition-cooperation. The evolution model assumes the external market environment is relatively stable, considers several factors, including specific topology of supply chain, external market demand, ecological growth and flow conservation. The simulation results suggest that the networks evolved by our model have similar structures as real supply chains. Meanwhile, the influences of external market demand and internal competition-cooperation to network evolution are analyzed. Additionally, 38 benchmark data sets are applied to validate the rationality of our evolution model, in which, nine manufacturing supply chains match the features of the networks constructed by our model. PMID:29370201

Selfish routing equilibrium in stochastic traffic network: A probability-dominant description.

PubMed

Zhang, Wenyi; He, Zhengbing; Guan, Wei; Ma, Rui

2017-01-01

This paper suggests a probability-dominant user equilibrium (PdUE) model to describe the selfish routing equilibrium in a stochastic traffic network. At PdUE, travel demands are only assigned to the most dominant routes in the same origin-destination pair. A probability-dominant rerouting dynamic model is proposed to explain the behavioral mechanism of PdUE. To facilitate applications, the logit formula of PdUE is developed, of which a well-designed route set is not indispensable and the equivalent varitional inequality formation is simple. Two routing strategies, i.e., the probability-dominant strategy (PDS) and the dominant probability strategy (DPS), are discussed through a hypothetical experiment. It is found that, whether out of insurance or striving for perfection, PDS is a better choice than DPS. For more general cases, the conducted numerical tests lead to the same conclusion. These imply that PdUE (rather than the conventional stochastic user equilibrium) is a desirable selfish routing equilibrium for a stochastic network, given that the probability distributions of travel time are available to travelers.

Selfish routing equilibrium in stochastic traffic network: A probability-dominant description

PubMed Central

Zhang, Wenyi; Guan, Wei; Ma, Rui

2017-01-01

This paper suggests a probability-dominant user equilibrium (PdUE) model to describe the selfish routing equilibrium in a stochastic traffic network. At PdUE, travel demands are only assigned to the most dominant routes in the same origin-destination pair. A probability-dominant rerouting dynamic model is proposed to explain the behavioral mechanism of PdUE. To facilitate applications, the logit formula of PdUE is developed, of which a well-designed route set is not indispensable and the equivalent varitional inequality formation is simple. Two routing strategies, i.e., the probability-dominant strategy (PDS) and the dominant probability strategy (DPS), are discussed through a hypothetical experiment. It is found that, whether out of insurance or striving for perfection, PDS is a better choice than DPS. For more general cases, the conducted numerical tests lead to the same conclusion. These imply that PdUE (rather than the conventional stochastic user equilibrium) is a desirable selfish routing equilibrium for a stochastic network, given that the probability distributions of travel time are available to travelers. PMID:28829834

Thermal non-equilibrium in porous medium adjacent to vertical plate: ANN approach

NASA Astrophysics Data System (ADS)

Ahmed, N. J. Salman; Ahamed, K. S. Nazim; Al-Rashed, Abdullah A. A. A.; Kamangar, Sarfaraz; Athani, Abdulgaphur

2018-05-01

Thermal non-equilibrium in porous medium is a condition that refers to temperature discrepancy in solid matrix and fluid of porous medium. This type of flow is complex flow requiring complex set of partial differential equations that govern the flow behavior. The current work is undertaken to predict the thermal non-equilibrium behavior of porous medium adjacent to vertical plate using artificial neural network. A set of neurons in 3 layers are trained to predict the heat transfer characteristics. It is found that the thermal non-equilibrium heat transfer behavior in terms of Nusselt number of fluid as well as solid phase can be predicted accurately by using well-trained neural network.

Dynamic Self-Consistent Field Theories for Polymer Blends and Block Copolymers

NASA Astrophysics Data System (ADS)

Kawakatsu, Toshihiro

Understanding the behavior of the phase separated domain structures and rheological properties of multi-component polymeric systems require detailed information on the dynamics of domains and that of conformations of constituent polymer chains. Self-consistent field (SCF) theory is a useful tool to treat such a problem because the conformation entropy of polymer chains in inhomogeneous systems can be evaluated quantitatively using this theory. However, when we turn our attention to the dynamic properties in a non-equilibrium state, the basic assumption of the SCF theory, i.e. the assumption of equilibrium chain conformation, breaks down. In order to avoid such a difficulty, dynamic SCF theories were developed. In this chapter, we give a brief review of the recent developments of dynamic SCF theories, and discuss where the cutting-edge of this theory is.

Equilibrium dynamical correlations in the Toda chain and other integrable models

NASA Astrophysics Data System (ADS)

Kundu, Aritra; Dhar, Abhishek

2016-12-01

We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.

Equilibrium dynamical correlations in the Toda chain and other integrable models.

PubMed

Kundu, Aritra; Dhar, Abhishek

2016-12-01

We investigate the form of equilibrium spatiotemporal correlation functions of conserved quantities in the Toda lattice and in other integrable models. From numerical simulations we find that the correlations satisfy ballistic scaling with a remarkable collapse of data from different times. We examine special limiting choices of parameter values, for which the Toda lattice tends to either the harmonic chain or the equal mass hard-particle gas. In both these limiting cases, one can obtain the correlations exactly and we find excellent agreement with the direct Toda simulation results. We also discuss a transformation to "normal mode" variables, as commonly done in hydrodynamic theory of nonintegrable systems, and find that this is useful, to some extent, even for the integrable system. The striking differences between the Toda chain and a truncated version, expected to be nonintegrable, are pointed out.

Synconset Waves and Chains: Spiking Onsets in Synchronous Populations Predict and Are Predicted by Network Structure

PubMed Central

Raghavan, Mohan; Amrutur, Bharadwaj; Narayanan, Rishikesh; Sikdar, Sujit Kumar

2013-01-01

Synfire waves are propagating spike packets in synfire chains, which are feedforward chains embedded in random networks. Although synfire waves have proved to be effective quantification for network activity with clear relations to network structure, their utilities are largely limited to feedforward networks with low background activity. To overcome these shortcomings, we describe a novel generalisation of synfire waves, and define ‘synconset wave’ as a cascade of first spikes within a synchronisation event. Synconset waves would occur in ‘synconset chains’, which are feedforward chains embedded in possibly heavily recurrent networks with heavy background activity. We probed the utility of synconset waves using simulation of single compartment neuron network models with biophysically realistic conductances, and demonstrated that the spread of synconset waves directly follows from the network connectivity matrix and is modulated by top-down inputs and the resultant oscillations. Such synconset profiles lend intuitive insights into network organisation in terms of connection probabilities between various network regions rather than an adjacency matrix. To test this intuition, we develop a Bayesian likelihood function that quantifies the probability that an observed synfire wave was caused by a given network. Further, we demonstrate it's utility in the inverse problem of identifying the network that caused a given synfire wave. This method was effective even in highly subsampled networks where only a small subset of neurons were accessible, thus showing it's utility in experimental estimation of connectomes in real neuronal-networks. Together, we propose synconset chains/waves as an effective framework for understanding the impact of network structure on function, and as a step towards developing physiology-driven network identification methods. Finally, as synconset chains extend the utilities of synfire chains to arbitrary networks, we suggest utilities of our framework to several aspects of network physiology including cell assemblies, population codes, and oscillatory synchrony. PMID:24116018

Learning In networks

NASA Technical Reports Server (NTRS)

Buntine, Wray L.

1995-01-01

Intelligent systems require software incorporating probabilistic reasoning, and often times learning. Networks provide a framework and methodology for creating this kind of software. This paper introduces network models based on chain graphs with deterministic nodes. Chain graphs are defined as a hierarchical combination of Bayesian and Markov networks. To model learning, plates on chain graphs are introduced to model independent samples. The paper concludes by discussing various operations that can be performed on chain graphs with plates as a simplification process or to generate learning algorithms.

Measurement of the total activity concentrations of Libyan oil scale

NASA Astrophysics Data System (ADS)

Da Silva, F. C. A.; Bradley, D. A.; Regan, P. H.; Rozaila, Z. Siti

2017-08-01

Twenty-three oil scale samples obtained from the Libyan oil and gas industry production facilities onshore have been measured using high-resolution gamma-ray spectrometry with a shielded HPGe detector, the work being carried out within the Environmental Radioactivity Laboratory at the University of Surrey. The main objectives of this work were to determine the extent to which the predominant radionuclides associated with the uranium and thorium natural decay chains were in secular equilibrium with their decay progeny, also to compare differences between the total activity concentrations (TAC) in secular equilibrium and disequilibrium and to evaluate the measured activities for the predominant gamma-ray emitting decay radionuclides within the 232Th and 238U chains. The oil scale NORM samples did not exhibit radioactive equilibrium between the decay progeny and longer-lived parent radionuclides of the 238U and 232Th series.

Local stability of a five dimensional food chain model in the ocean

NASA Astrophysics Data System (ADS)

Kusumawinahyu, W. M.; Hidayatulloh, M. R.

2014-02-01

This paper discuss a food chain model on a microbiology ecosystem in the ocean, where predation process occurs. Four population growth rates are discussed, namely bacteria, phytoplankton, zooplankton, and protozoa growth rate. When the growth of nutrient density is also considered, the model is governed by a five dimensional dynamical system. The system considered in this paper is a modification of a model proposed by Hadley and Forbes [1], by taking Holling Type I as the functional response. For sake of simplicity, the model needs to be scaled. Dynamical behavior, such as existence condition of equilibrium points and their local stability are addressed. There are eight equilibrium points, where two of them exist under certain conditions. Three equilibrium points are unstable, while two points stable under certain conditions and the other three points are stable if the Ruth-Hurwitz criteria are satisfied. Numerical simulations are carried out to illustrate analytical findings.

Trapped ion system for sympathetic cooling and non-equilibrium dynamics

NASA Astrophysics Data System (ADS)

Doret, Charlie; Jubin, Sierra; Stevenson, Sarah

2017-04-01

Atomic systems are superbly suited to the study of non-equilibrium dynamics. These systems' exquisite isolation from environmental perturbations leads to long relaxation times that enable exploration of far-from-equilibrium phenomena. We present progress towards trapping chains of multiple co-trapped calcium isotopes geared towards measuring thermal equilibration and sympathetic cooling rates. We also discuss plans for future experiments in non-equilibrium statistical mechanics, including exploration of the quantum-to-classical crossover between ballistic transport and diffusive, Fourier's Law conduction. This work is supported by Cottrell College Science Award from the Research Corporation for Science Advancement and by Williams College.

Closed loop supply chain network design with fuzzy tactical decisions

NASA Astrophysics Data System (ADS)

Sherafati, Mahtab; Bashiri, Mahdi

2016-09-01

One of the most strategic and the most significant decisions in supply chain management is reconfiguration of the structure and design of the supply chain network. In this paper, a closed loop supply chain network design model is presented to select the best tactical and strategic decision levels simultaneously considering the appropriate transportation mode in activated links. The strategic decisions are made for a long term; thus, it is more satisfactory and more appropriate when the decision variables are considered uncertain and fuzzy, because it is more flexible and near to the real world. This paper is the first research which considers fuzzy decision variables in the supply chain network design model. Moreover, in this study a new fuzzy optimization approach is proposed to solve a supply chain network design problem with fuzzy tactical decision variables. Finally, the proposed approach and model are verified using several numerical examples. The comparison of the results with other existing approaches confirms efficiency of the proposed approach. Moreover the results confirms that by considering the vagueness of tactical decisions some properties of the supply chain network will be improved.

A rumor transmission model with incubation in social networks

NASA Astrophysics Data System (ADS)

Jia, Jianwen; Wu, Wenjiang

2018-02-01

In this paper, we propose a rumor transmission model with incubation period and constant recruitment in social networks. By carrying out an analysis of the model, we study the stability of rumor-free equilibrium and come to the local stable condition of the rumor equilibrium. We use the geometric approach for ordinary differential equations for showing the global stability of the rumor equilibrium. And when ℜ0 = 1, the new model occurs a transcritical bifurcation. Furthermore, numerical simulations are used to support the analysis. At last, some conclusions are presented.

A Simple and Accurate Network for Hydrogen and Carbon Chemistry in the Interstellar Medium

NASA Astrophysics Data System (ADS)

Gong, Munan; Ostriker, Eve C.; Wolfire, Mark G.

2017-07-01

Chemistry plays an important role in the interstellar medium (ISM), regulating the heating and cooling of the gas and determining abundances of molecular species that trace gas properties in observations. Although solving the time-dependent equations is necessary for accurate abundances and temperature in the dynamic ISM, a full chemical network is too computationally expensive to incorporate into numerical simulations. In this paper, we propose a new simplified chemical network for hydrogen and carbon chemistry in the atomic and molecular ISM. We compare results from our chemical network in detail with results from a full photodissociation region (PDR) code, and also with the Nelson & Langer (NL99) network previously adopted in the simulation literature. We show that our chemical network gives similar results to the PDR code in the equilibrium abundances of all species over a wide range of densities, temperature, and metallicities, whereas the NL99 network shows significant disagreement. Applying our network to 1D models, we find that the CO-dominated regime delimits the coldest gas and that the corresponding temperature tracks the cosmic-ray ionization rate in molecular clouds. We provide a simple fit for the locus of CO-dominated regions as a function of gas density and column. We also compare with observations of diffuse and translucent clouds. We find that the CO, {{CH}}x, and {{OH}}x abundances are consistent with equilibrium predictions for densities n=100{--}1000 {{cm}}-3, but the predicted equilibrium C abundance is higher than that seen in observations, signaling the potential importance of non-equilibrium/dynamical effects.

Stochastic user equilibrium model with a tradable credit scheme and application in maximizing network reserve capacity

NASA Astrophysics Data System (ADS)

Han, Fei; Cheng, Lin

2017-04-01

The tradable credit scheme (TCS) outperforms congestion pricing in terms of social equity and revenue neutrality, apart from the same perfect performance on congestion mitigation. This article investigates the effectiveness and efficiency of TCS on enhancing transportation network capacity in a stochastic user equilibrium (SUE) modelling framework. First, the SUE and credit market equilibrium conditions are presented; then an equivalent general SUE model with TCS is established by virtue of two constructed functions, which can be further simplified under a specific probability distribution. To enhance the network capacity by utilizing TCS, a bi-level mathematical programming model is established for the optimal TCS design problem, with the upper level optimization objective maximizing network reserve capacity and lower level being the proposed SUE model. The heuristic sensitivity analysis-based algorithm is developed to solve the bi-level model. Three numerical examples are provided to illustrate the improvement effect of TCS on the network in different scenarios.

Boolean decision problems with competing interactions on scale-free networks: Equilibrium and nonequilibrium behavior in an external bias

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Andresen, Juan Carlos; Moore, M. A.; Katzgraber, Helmut G.

2014-02-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free networks in an external bias (magnetic field). Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First, we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show that the system has a spin-glass phase in a field, i.e., exhibits a de Almeida-Thouless line. Furthermore, we study avalanche distributions when the system is driven by a field at zero temperature to test if the system displays self-organized criticality. Numerical results suggest that avalanches (damage) can spread across the whole system with nonzero probability when the decay exponent of the interaction degree is less than or equal to 2, i.e., that Boolean decision problems on scale-free networks with competing interactions can be fragile when not in thermal equilibrium.

Are Equilibrium Multichannel Networks Predictable? the Case of the Indus River, Pakistan

NASA Astrophysics Data System (ADS)

Darby, S. E.; Carling, P. A.

2017-12-01

Focusing on the specific case of the Indus River, we argue that the equilibrium planform network structure of large, multi-channel, rivers is predictable. Between Chashma and Taunsa, Pakistan, the Indus is a 264 km long multiple-channel reach. Remote sensing imagery, including a period of time that encompasses the occurrence of major floods in 2007 and 2010, shows that Indus has a minimum of two and a maximum of nine channels, with on average four active channels during the dry season and five during the monsoon. We show that the network structure, if not detailed planform, remains stable, even for the record 2010 flood (27,100 m3s-1; recurrence interval > 100 years). Bankline recession is negligible for discharges less than a peak annual discharge of 6,000 m3s-1 ( 80% of mean annual flow). Maximum Flow Efficiency (MFE) principle demonstrates the channel network is insensitive to the monsoon floods, which typically peak at 13,200 m3s-1. Rather, the network is in near-equilibrium with the mean annual flood (7,530 m3s-1). MFE principle indicates stable networks have three to four channels, thus the observed stability in the number of active channels accords with the presence of a near-equilibrium reach-scale channel network. Insensitivity to the annual hydrological cycle demonstrates that the time-scale for network adjustment is much longer than the time-scale of the monsoon hydrograph, with the annual excess water being stored on floodplains, rather than being conveyed in an enlarged channel network. The analysis explains the lack of significant channel adjustment following the largest flood in 40 years and the extensive Indus flooding experienced on an annual basis, with its substantial impacts on the populace and agricultural production.

Self assembled linear polymeric chains with tuneable semiflexibility using isotropic interactions.

PubMed

Abraham, Alex; Chatterji, Apratim

2018-04-21

We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self-assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters, we can control the persistence length of the polymer and can even introduce a controlled number of branches. Thus we show how to achieve effective directional interactions starting from spherically symmetric potentials. The self-assembled polymers have an exponential distribution of chain lengths akin to what is observed for worm-like micellar systems. On increasing particle density, the polymeric chains self-organize to an ordered line-hexagonal phase where every chain is surrounded by six parallel chains, the transition is first order. On further increase in monomer density, the order is destroyed and we get a branched gel-like phase. This potential can be used to model semi-flexible equilibrium polymers with tunable semiflexibility and excluded volume. The use of the potential is computationally cheap and hence can be used to simulate and probe equilibrium polymer dynamics with long chains. The potential also gives a plausible method of tuning colloidal interactions in experiments such that one can obtain self-assembling polymeric chains made up of colloids and probe polymer dynamics using an optical microscope. Furthermore, we show how a modified potential leads to the observation of an intermediate nematic phase of self-assembled chains in between the low density disordered phase and the line-ordered hexagonal phase.

Self assembled linear polymeric chains with tuneable semiflexibility using isotropic interactions

NASA Astrophysics Data System (ADS)

Abraham, Alex; Chatterji, Apratim

2018-04-01

We propose a two-body spherically symmetric (isotropic) potential such that particles interacting by the potential self-assemble into linear semiflexible polymeric chains without branching. By suitable control of the potential parameters, we can control the persistence length of the polymer and can even introduce a controlled number of branches. Thus we show how to achieve effective directional interactions starting from spherically symmetric potentials. The self-assembled polymers have an exponential distribution of chain lengths akin to what is observed for worm-like micellar systems. On increasing particle density, the polymeric chains self-organize to an ordered line-hexagonal phase where every chain is surrounded by six parallel chains, the transition is first order. On further increase in monomer density, the order is destroyed and we get a branched gel-like phase. This potential can be used to model semi-flexible equilibrium polymers with tunable semiflexibility and excluded volume. The use of the potential is computationally cheap and hence can be used to simulate and probe equilibrium polymer dynamics with long chains. The potential also gives a plausible method of tuning colloidal interactions in experiments such that one can obtain self-assembling polymeric chains made up of colloids and probe polymer dynamics using an optical microscope. Furthermore, we show how a modified potential leads to the observation of an intermediate nematic phase of self-assembled chains in between the low density disordered phase and the line-ordered hexagonal phase.

Influence of Network Structure on Glass Transition Temperature of Elastomers

PubMed Central

Bandzierz, Katarzyna; Reuvekamp, Louis; Dryzek, Jerzy; Dierkes, Wilma; Blume, Anke; Bielinski, Dariusz

2016-01-01

It is generally believed that only intermolecular, elastically-effective crosslinks influence elastomer properties. The role of the intramolecular modifications of the polymer chains is marginalized. The aim of our study was the characterization of the structural parameters of cured elastomers, and determination of their influence on the behavior of the polymer network. For this purpose, styrene-butadiene rubbers (SBR), cured with various curatives, such as DCP, TMTD, TBzTD, Vulcuren®, DPG/S8, CBS/S8, MBTS/S8 and ZDT/S8, were investigated. In every series of samples a broad range of crosslink density was obtained, in addition to diverse crosslink structures, as determined by equilibrium swelling and thiol-amine analysis. Differential scanning calorimetry (DSC) and dynamic mechanical analysis (DMA) were used to study the glass transition process, and positron annihilation lifetime spectroscopy (PALS) to investigate the size of the free volumes. For all samples, the values of the glass transition temperature (Tg) increased with a rise in crosslink density. At the same time, the free volume size proportionally decreased. The changes in Tg and free volume size show significant differences between the series crosslinked with various curatives. These variations are explained on the basis of the curatives’ structure effect. Furthermore, basic structure-property relationships are provided. They enable the prediction of the effect of curatives on the structural parameters of the network, and some of the resulting properties. It is proved that the applied techniques—DSC, DMA, and PALS—can serve to provide information about the modifications to the polymer chains. Moreover, on the basis of the obtained results and considering the diversified curatives available nowadays, the usability of “part per hundred rubber” (phr) unit is questioned. PMID:28773731

Phase separation of comb polymer nanocomposite melts.

PubMed

Xu, Qinzhi; Feng, Yancong; Chen, Lan

2016-02-07

In this work, the spinodal phase demixing of branched comb polymer nanocomposite (PNC) melts is systematically investigated using the polymer reference interaction site model (PRISM) theory. To verify the reliability of the present method in characterizing the phase behavior of comb PNCs, the intermolecular correlation functions of the system for nonzero particle volume fractions are compared with our molecular dynamics simulation data. After verifying the model and discussing the structure of the comb PNCs in the dilute nanoparticle limit, the interference among the side chain number, side chain length, nanoparticle-monomer size ratio and attractive interactions between the comb polymer and nanoparticles in spinodal demixing curves is analyzed and discussed in detail. The results predict two kinds of distinct phase separation behaviors. One is called classic fluid phase boundary, which is mediated by the entropic depletion attraction and contact aggregation of nanoparticles at relatively low nanoparticle-monomer attraction strength. The second demixing transition occurs at relatively high attraction strength and involves the formation of an equilibrium physical network phase with local bridging of nanoparticles. The phase boundaries are found to be sensitive to the side chain number, side chain length, nanoparticle-monomer size ratio and attractive interactions. As the side chain length is fixed, the side chain number has a large effect on the phase behavior of comb PNCs; with increasing side chain number, the miscibility window first widens and then shrinks. When the side chain number is lower than a threshold value, the phase boundaries undergo a process from enlarging the miscibility window to narrowing as side chain length increases. Once the side chain number overtakes this threshold value, the phase boundary shifts towards less miscibility. With increasing nanoparticle-monomer size ratio, a crossover of particle size occurs, above which the phase separation is consistent with that of chain PNCs. The miscibility window for this condition gradually narrows while the other parameters of the PNCs system are held constant. These results indicate that the present PRISM theory can give molecular-level details of the underlying mechanisms of the comb PNCs. It is hoped that the results can be used to provide useful guidance for the future design control of novel, thermodynamically stable comb PNCs.

Supramolecular Polymers Based on Non-Coplanar AAA-DDD Hydrogen-Bonded Complexes.

PubMed

Mendez, Iamnica J Linares; Wang, Hong-Bo; Yuan, Ying-Xue; Wisner, James A

2018-03-01

Non-coplanar triple-hydrogen-bond arrays are connected as telechelic groups to alkyl chains and their properties as AA/BB type supramolecular polymers are examined. Viscosity studies at three temperatures are used to study the ring-chain equilibrium and determine the critical concentrations where polymer chains are formed. It is observed that neither the temperature range studied nor the alkyl chain length of one component significantly affect the polymerization properties in this system. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A new paradigm for the molecular basis of rubber elasticity

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

Hanson, David E.; Barber, John L.

The molecular basis for rubber elasticity is arguably the oldest and one of the most important questions in the field of polymer physics. The theoretical investigation of rubber elasticity began in earnest almost a century ago with the development of analytic thermodynamic models, based on simple, highly-symmetric configurations of so-called Gaussian chains, i.e. polymer chains that obey Markov statistics. Numerous theories have been proposed over the past 90 years based on the ansatz that the elastic force for individual network chains arises from the entropy change associated with the distribution of end-to-end distances of a free polymer chain. There aremore » serious philosophical objections to this assumption and others, such as the assumption that all network nodes undergo affine motion and that all of the network chains have the same length. Recently, a new paradigm for elasticity in rubber networks has been proposed that is based on mechanisms that originate at the molecular level. Using conventional statistical mechanics analyses, quantum chemistry, and molecular dynamics simulations, the fundamental entropic and enthalpic chain extension forces for polyisoprene (natural rubber) have been determined, along with estimates for the basic force constants. Concurrently, the complex morphology of natural rubber networks (the joint probability density distributions that relate the chain end-to-end distance to its contour length) has also been captured in a numerical model. When molecular chain forces are merged with the network structure in this model, it is possible to study the mechanical response to tensile and compressive strains of a representative volume element of a polymer network. As strain is imposed on a network, pathways of connected taut chains, that completely span the network along strain axis, emerge. Although these chains represent only a few percent of the total, they account for nearly all of the elastic stress at high strain. Here we provide a brief review of previous elasticity theories and their deficiencies, and present a new paradigm with an emphasis on experimental comparisons.« less

A new paradigm for the molecular basis of rubber elasticity

DOE PAGES

Hanson, David E.; Barber, John L.

2015-02-19

The molecular basis for rubber elasticity is arguably the oldest and one of the most important questions in the field of polymer physics. The theoretical investigation of rubber elasticity began in earnest almost a century ago with the development of analytic thermodynamic models, based on simple, highly-symmetric configurations of so-called Gaussian chains, i.e. polymer chains that obey Markov statistics. Numerous theories have been proposed over the past 90 years based on the ansatz that the elastic force for individual network chains arises from the entropy change associated with the distribution of end-to-end distances of a free polymer chain. There aremore » serious philosophical objections to this assumption and others, such as the assumption that all network nodes undergo affine motion and that all of the network chains have the same length. Recently, a new paradigm for elasticity in rubber networks has been proposed that is based on mechanisms that originate at the molecular level. Using conventional statistical mechanics analyses, quantum chemistry, and molecular dynamics simulations, the fundamental entropic and enthalpic chain extension forces for polyisoprene (natural rubber) have been determined, along with estimates for the basic force constants. Concurrently, the complex morphology of natural rubber networks (the joint probability density distributions that relate the chain end-to-end distance to its contour length) has also been captured in a numerical model. When molecular chain forces are merged with the network structure in this model, it is possible to study the mechanical response to tensile and compressive strains of a representative volume element of a polymer network. As strain is imposed on a network, pathways of connected taut chains, that completely span the network along strain axis, emerge. Although these chains represent only a few percent of the total, they account for nearly all of the elastic stress at high strain. Here we provide a brief review of previous elasticity theories and their deficiencies, and present a new paradigm with an emphasis on experimental comparisons.« less

Interplay of node connectivity and epidemic rates in the dynamics of epidemic networks

DOE PAGES

Kostova, Tanya

2010-07-09

We present and analyze a discrete-time susceptible-infected epidemic network model which represents each host as a separate entity and allows heterogeneous hosts and contacts. We establish a necessary and sufficient condition for global stability of the disease-free equilibrium of the system (defined as epidemic controllability) which defines the epidemic reproduction number of the network. When this condition is not fulfilled, we show that the system has a unique, locally stable equilibrium. As a result, we further derive sufficient conditions for epidemic controllability in terms of the epidemic rates and the network topology.

Dynamical analysis of a fractional SIR model with birth and death on heterogeneous complex networks

NASA Astrophysics Data System (ADS)

Huo, Jingjing; Zhao, Hongyong

2016-04-01

In this paper, a fractional SIR model with birth and death rates on heterogeneous complex networks is proposed. Firstly, we obtain a threshold value R0 based on the existence of endemic equilibrium point E∗, which completely determines the dynamics of the model. Secondly, by using Lyapunov function and Kirchhoff's matrix tree theorem, the globally asymptotical stability of the disease-free equilibrium point E0 and the endemic equilibrium point E∗ of the model are investigated. That is, when R0 < 1, the disease-free equilibrium point E0 is globally asymptotically stable and the disease always dies out; when R0 > 1, the disease-free equilibrium point E0 becomes unstable and in the meantime there exists a unique endemic equilibrium point E∗, which is globally asymptotically stable and the disease is uniformly persistent. Finally, the effects of various immunization schemes are studied and compared. Numerical simulations are given to demonstrate the main results.

Chain-Based Communication in Cylindrical Underwater Wireless Sensor Networks

PubMed Central

Javaid, Nadeem; Jafri, Mohsin Raza; Khan, Zahoor Ali; Alrajeh, Nabil; Imran, Muhammad; Vasilakos, Athanasios

2015-01-01

Appropriate network design is very significant for Underwater Wireless Sensor Networks (UWSNs). Application-oriented UWSNs are planned to achieve certain objectives. Therefore, there is always a demand for efficient data routing schemes, which can fulfill certain requirements of application-oriented UWSNs. These networks can be of any shape, i.e., rectangular, cylindrical or square. In this paper, we propose chain-based routing schemes for application-oriented cylindrical networks and also formulate mathematical models to find a global optimum path for data transmission. In the first scheme, we devise four interconnected chains of sensor nodes to perform data communication. In the second scheme, we propose routing scheme in which two chains of sensor nodes are interconnected, whereas in third scheme single-chain based routing is done in cylindrical networks. After finding local optimum paths in separate chains, we find global optimum paths through their interconnection. Moreover, we develop a computational model for the analysis of end-to-end delay. We compare the performance of the above three proposed schemes with that of Power Efficient Gathering System in Sensor Information Systems (PEGASIS) and Congestion adjusted PEGASIS (C-PEGASIS). Simulation results show that our proposed 4-chain based scheme performs better than the other selected schemes in terms of network lifetime, end-to-end delay, path loss, transmission loss, and packet sending rate. PMID:25658394

Research on the exponential growth effect on network topology: Theoretical and empirical analysis

NASA Astrophysics Data System (ADS)

Li, Shouwei; You, Zongjun

Integrated circuit (IC) industry network has been built in Yangtze River Delta with the constant expansion of IC industry. The IC industry network grows exponentially with the establishment of new companies and the establishment of contacts with old firms. Based on preferential attachment and exponential growth, the paper presents the analytical results in which the vertices degree of scale-free network follows power-law distribution p(k)˜k‑γ (γ=2β+1) and parameter β satisfies 0.5≤β≤1. At the same time, we find that the preferential attachment takes place in a dynamic local world and the size of the dynamic local world is in direct proportion to the size of whole networks. The paper also gives the analytical results of no-preferential attachment and exponential growth on random networks. The computer simulated results of the model illustrate these analytical results. Through some investigations on the enterprises, this paper at first presents the distribution of IC industry, composition of industrial chain and service chain firstly. Then, the correlative network and its analysis of industrial chain and service chain are presented. The correlative analysis of the whole IC industry is also presented at the same time. Based on the theory of complex network, the analysis and comparison of industrial chain network and service chain network in Yangtze River Delta are provided in the paper.

Net Surface Flux Budget Over Tropical Oceans Estimated from the Tropical Rainfall Measuring Mission (TRMM)

NASA Astrophysics Data System (ADS)

Fan, Tai-Fang

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Magneto - Optical Imaging of Superconducting MgB2 Thin Films

NASA Astrophysics Data System (ADS)

Hummert, Stephanie Maria

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Boron Carbide Filled Neutron Shielding Textile Polymers

NASA Astrophysics Data System (ADS)

Manzlak, Derrick Anthony

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Parallel Unstructured Grid Generation for Complex Real-World Aerodynamic Simulations

NASA Astrophysics Data System (ADS)

Zagaris, George

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Polymeric Radiation Shielding for Applications in Space: Polyimide Synthesis and Modeling of Multi-Layered Polymeric Shields

NASA Astrophysics Data System (ADS)

Schiavone, Clinton Cleveland

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Processing and Conversion of Algae to Bioethanol

NASA Astrophysics Data System (ADS)

Kampfe, Sara Katherine

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

The Development of the CALIPSO LiDAR Simulator

NASA Astrophysics Data System (ADS)

Powell, Kathleen A.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Exploring a Novel Approach to Technical Nuclear Forensics Utilizing Atomic Force Microscopy

NASA Astrophysics Data System (ADS)

Peeke, Richard Scot

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Modeling of Critically-Stratified Gravity Flows: Application to the Eel River Continental Shelf, Northern California

NASA Astrophysics Data System (ADS)

Scully, Malcolm E.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Production of Cyclohexylene-Containing Diamines in Pursuit of Novel Radiation Shielding Materials

NASA Astrophysics Data System (ADS)

Bate, Norah G.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Development of Boron-Containing Polyimide Materials and Poly(arylene Ether)s for Radiation Shielding

NASA Astrophysics Data System (ADS)

Collins, Brittani May

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Magnetization Dynamics and Anisotropy in Ferromagnetic/Antiferromagnetic Ni/NiO Bilayers

NASA Astrophysics Data System (ADS)

Petersen, Andreas

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Early time evolution of a localized nonlinear excitation in the β-FPUT chain

NASA Astrophysics Data System (ADS)

Kashyap, Rahul; Westley, Alexandra; Datta, Amitava; Sen, Surajit

2017-04-01

We present the detailed dynamics of the particles in the β-Fermi-Pasta-Ulam-Tsingou (FPUT) chain after the initiation of a localized nonlinear excitation (LNE) by squeezing a central bond in the monodispersed chain at time t = 0 while all other particles remain in their original relaxed positions. In the absence of phonons in the system, the LNE appears to initiate its relaxation process by symmetrically emitting two very weak solitary waves. The next stage involves the spreading of the LNE and the formation of nonsolitary wave-like objects to broaden the excitation region until a stage is reached when many weak solitary wave-like objects can be emitted as the system begins its journey to quasi-equilibrium and then to equilibrium. In addition to being of fundamental interest, these systems may be realized using cantilever systems and could well hold the key to constructing the next generation of broadband energy harvesting systems.

The dynamics of financial stability in complex networks

NASA Astrophysics Data System (ADS)

da Cruz, J. P.; Lind, P. G.

2012-08-01

We address the problem of banking system resilience by applying off-equilibrium statistical physics to a system of particles, representing the economic agents, modelled according to the theoretical foundation of the current banking regulation, the so called Merton-Vasicek model. Economic agents are attracted to each other to exchange `economic energy', forming a network of trades. When the capital level of one economic agent drops below a minimum, the economic agent becomes insolvent. The insolvency of one single economic agent affects the economic energy of all its neighbours which thus become susceptible to insolvency, being able to trigger a chain of insolvencies (avalanche). We show that the distribution of avalanche sizes follows a power-law whose exponent depends on the minimum capital level. Furthermore, we present evidence that under an increase in the minimum capital level, large crashes will be avoided only if one assumes that agents will accept a drop in business levels, while keeping their trading attitudes and policies unchanged. The alternative assumption, that agents will try to restore their business levels, may lead to the unexpected consequence that large crises occur with higher probability.

Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system.

PubMed

Gao, Xiangyun; Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

2018-03-01

Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion.

Modelling cointegration and Granger causality network to detect long-term equilibrium and diffusion paths in the financial system

PubMed Central

Huang, Shupei; Sun, Xiaoqi; Hao, Xiaoqing; An, Feng

2018-01-01

Microscopic factors are the basis of macroscopic phenomena. We proposed a network analysis paradigm to study the macroscopic financial system from a microstructure perspective. We built the cointegration network model and the Granger causality network model based on econometrics and complex network theory and chose stock price time series of the real estate industry and its upstream and downstream industries as empirical sample data. Then, we analysed the cointegration network for understanding the steady long-term equilibrium relationships and analysed the Granger causality network for identifying the diffusion paths of the potential risks in the system. The results showed that the influence from a few key stocks can spread conveniently in the system. The cointegration network and Granger causality network are helpful to detect the diffusion path between the industries. We can also identify and intervene in the transmission medium to curb risk diffusion. PMID:29657804

The impact of vaccine failure rate on epidemic dynamics in responsive networks.

PubMed

Liang, Yu-Hao; Juang, Jonq

2015-04-01

An SIS model based on the microscopic Markov-chain approximation is considered in this paper. It is assumed that the individual vaccination behavior depends on the contact awareness, local and global information of an epidemic. To better simulate the real situation, the vaccine failure rate is also taken into consideration. Our main conclusions are given in the following. First, we show that if the vaccine failure rate α is zero, then the epidemic eventually dies out regardless of what the network structure is or how large the effective spreading rate and the immunization response rates of an epidemic are. Second, we show that for any positive α, there exists a positive epidemic threshold depending on an adjusted network structure, which is only determined by the structure of the original network, the positive vaccine failure rate and the immunization response rate for contact awareness. Moreover, the epidemic threshold increases with respect to the strength of the immunization response rate for contact awareness. Finally, if the vaccine failure rate and the immunization response rate for contact awareness are positive, then there exists a critical vaccine failure rate αc > 0 so that the disease free equilibrium (DFE) is stable (resp., unstable) if α < αc (resp., α > αc). Numerical simulations to see the effectiveness of our theoretical results are also provided.

Fast equilibration protocol for million atom systems of highly entangled linear polyethylene chains

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

Sliozberg, Yelena R.; TKC Global, Inc., Aberdeen Proving Ground, Maryland 21005; Kröger, Martin

Equilibrated systems of entangled polymer melts cannot be produced using direct brute force equilibration due to the slow reptation dynamics exhibited by high molecular weight chains. Instead, these dense systems are produced using computational techniques such as Monte Carlo-Molecular Dynamics hybrid algorithms, though the use of soft potentials has also shown promise mainly for coarse-grained polymeric systems. Through the use of soft-potentials, the melt can be equilibrated via molecular dynamics at intermediate and long length scales prior to switching to a Lennard-Jones potential. We will outline two different equilibration protocols, which use various degrees of information to produce the startingmore » configurations. In one protocol, we use only the equilibrium bond angle, bond length, and target density during the construction of the simulation cell, where the information is obtained from available experimental data and extracted from the force field without performing any prior simulation. In the second protocol, we moreover utilize the equilibrium radial distribution function and dihedral angle distribution. This information can be obtained from experimental data or from a simulation of short unentangled chains. Both methods can be used to prepare equilibrated and highly entangled systems, but the second protocol is much more computationally efficient. These systems can be strictly monodisperse or optionally polydisperse depending on the starting chain distribution. Our protocols, which utilize a soft-core harmonic potential, will be applied for the first time to equilibrate a million particle system of polyethylene chains consisting of 1000 united atoms at various temperatures. Calculations of structural and entanglement properties demonstrate that this method can be used as an alternative towards the generation of entangled equilibrium structures.« less

Thermal response of a Fermi-Pasta-Ulam chain with Andersen thermostats

NASA Astrophysics Data System (ADS)

D'Ambrosio, Federico; Baiesi, Marco

2017-11-01

The linear response to temperature variations is well characterised for equilibrium systems but a similar theory is not available, for example, for inertial heat conducting systems, whose paradigm is the Fermi-Pasta-Ulam (FPU) model driven by two different boundary temperatures. For models of inertial systems out of equilibrium, including relaxing systems, we show that Andersen thermostats are a natural tool for studying the thermal response. We derive a fluctuation-response relation that allows to predict thermal expansion coefficients or the heat capacitance in nonequilibrium regimes. Simulations of the FPU chain of oscillators suggest that estimates of susceptibilities obtained with our relation are better than those obtained via a small perturbation.

Shock wave energy dissipation behavior (SWED) in Network forming ionic liquids (NILs): A Molecular dynamics study

NASA Astrophysics Data System (ADS)

Guda Vishnu, Karthik; Strachan, Alejandro

2017-06-01

SWED materials play a crucial role in protecting both personnel and structures in close proximity to blasts or ballistic impact. Exposure to shock waves with intensities as low as 1 MPa can cause brain injury in personnel and, hence, it is extremely important to understand the mechanisms operating in SWED materials and help design improved formulations. Recent experimental studies show that NILs containing di-ammonium cations and citrate anions with glass transition temperatures (Tg) below room temperature exhibit shockwave absorption characteristics that outperform polyurea (PU), a benchmark SWED assessment material. The experimentalists further hypothesized that the increased SWED ability in NILs with longer side chains (in di-ammonium cation) is due to a permanent structural ordering and nano-scale segregation. We use molecular dynamics simulations with the Dreiding force field to study shock propagation mechanisms in NILs. Shock propagation mechanisms in these materials are explored by performing both Hugoniostat and large scale non-equilibrium molecular dynamics (NEMD) simulations at 300 K. The simulation results show that the NIL 5-6 (5 C atoms (back bone) and 6 C atoms (side chain)) attenuates shocks better than NIL 5-3 (3 C atoms (side chain) and higher Tg) and PMMA in agreement with experimental observation. The simulations show that under shock loading the structures lose long range order; we find no evidence of nano-segregation nor or permanent structural changes.

Effect of pendent chains on the interfacial properties of thin polydimethylsiloxane (PDMS) networks.

PubMed

Landherr, Lucas J T; Cohen, Claude; Archer, Lynden A

2011-05-17

The interfacial properties of end-linked polydimethylsiloxane (PDMS) films on silicon are examined. Thin cross-linked PDMS films (∼10 μm thick) were synthesized over a self-assembled monolayer supported on a silicon wafer. By systematically varying the concentration of monofunctional PDMS in a mixture with telechelic precursor molecules, structures ranging from near-ideal elastic networks to poorly cross-linked networks composed of a preponderance of dangling/pendent chains were synthesized. Lateral force microscopy (LFM) employing bead probes was used to quantify the effect of network structure on the interfacial friction coefficient and residual force. Indentation measurements employing an AFM in force mode were used to characterize the elastic modulus and the pull-off force for the films as a function of pendent chain content. These measurements were complemented with conventional mechanical rheometry measurements on similar thick network films to determine their bulk rheological properties. All networks studied manifested interfacial friction coefficients substantially lower than that of bare silicon. PDMS networks with the lowest pendent chain content displayed friction coefficients close to 1 order of magnitude lower than that of bare silicon, whereas networks with the highest pendent chain content manifested friction coefficients about 3 times lower than that of bare silicon. At intermediate sliding velocities, a crossover in the interfacial friction coefficient was observed, wherein cross-linked PDMS films with the least amount of pendent chains exhibit the highest friction coefficient. These observations are discussed in terms of the structure of the films and relaxation dynamics of elastic strands and dangling chains in tethered network films.

Gregg T. Beckham | NREL

Science.gov Websites

Molecular Dynamics, and a suite of free energy methods such as MD Umbrella Sampling, Equilibrium Path chain on the crystal surface, and the degree of crystallinity in the substrate. We have used free energy shows the free energy results for edge, middle, and corner chains for all four types of cellulose. All

Gestures and a Chain of Signification: The Case of Equilibrium Solutions

ERIC Educational Resources Information Center

Keene, Karen Allen; Rasmussen, Chris; Stephan, Michelle

2012-01-01

This paper provides an exposition of the unfolding and growing complexities of student and instructor gesturing over time. Specifically, it provides an account of how different forms of gestures, all related to the same mathematical idea, can create a chain of signs that support and enhance increasingly sophisticated understanding of one important…

An Adaptive QSE-reduced Nuclear Reaction Network for Silicon Burning

NASA Astrophysics Data System (ADS)

Parete-Koon, Suzanne; Hix, William Raphael; Thielemann, Friedrich-Karl

2010-02-01

The nuclei of the ``iron peak'' are formed late in the evolution of massive stars and during supernovae. Silicon burning during these events is responsible for the production of a wide range of nuclei with atomic mass numbers from 28 to 64. The large number of nuclei involved make accurate modeling of silicon burning computationally expensive. Examination of the physics of silicon burning reveals that the nuclear evolution is dominated by large groups of nuclei in mutual equilibrium. We present an improvement on our hybrid equilibrium-network scheme that takes advantage of this quasi-equilibrium (QSE) to reduce the number of independent variables calculated. Because the membership and number of these groups vary as the temperature, density and electron faction change, achieving maximal efficiency requires dynamic adjustment of group number and membership. The resultant QSE-reduced network is up to 20 times faster than the full network it replaces without significant loss of accuracy. These reductions in computational cost and the number of species evolved make QSE-reduced networks well suited for inclusion within hydrodynamic simulations, particularly in multi-dimensional applications. )

Multistability of neural networks with discontinuous non-monotonic piecewise linear activation functions and time-varying delays.

PubMed

Nie, Xiaobing; Zheng, Wei Xing

2015-05-01

This paper is concerned with the problem of coexistence and dynamical behaviors of multiple equilibrium points for neural networks with discontinuous non-monotonic piecewise linear activation functions and time-varying delays. The fixed point theorem and other analytical tools are used to develop certain sufficient conditions that ensure that the n-dimensional discontinuous neural networks with time-varying delays can have at least 5(n) equilibrium points, 3(n) of which are locally stable and the others are unstable. The importance of the derived results is that it reveals that the discontinuous neural networks can have greater storage capacity than the continuous ones. Moreover, different from the existing results on multistability of neural networks with discontinuous activation functions, the 3(n) locally stable equilibrium points obtained in this paper are located in not only saturated regions, but also unsaturated regions, due to the non-monotonic structure of discontinuous activation functions. A numerical simulation study is conducted to illustrate and support the derived theoretical results. Copyright © 2015 Elsevier Ltd. All rights reserved.

Calculation of a fluctuating entropic force by phase space sampling.

PubMed

Waters, James T; Kim, Harold D

2015-07-01

A polymer chain pinned in space exerts a fluctuating force on the pin point in thermal equilibrium. The average of such fluctuating force is well understood from statistical mechanics as an entropic force, but little is known about the underlying force distribution. Here, we introduce two phase space sampling methods that can produce the equilibrium distribution of instantaneous forces exerted by a terminally pinned polymer. In these methods, both the positions and momenta of mass points representing a freely jointed chain are perturbed in accordance with the spatial constraints and the Boltzmann distribution of total energy. The constraint force for each conformation and momentum is calculated using Lagrangian dynamics. Using terminally pinned chains in space and on a surface, we show that the force distribution is highly asymmetric with both tensile and compressive forces. Most importantly, the mean of the distribution, which is equal to the entropic force, is not the most probable force even for long chains. Our work provides insights into the mechanistic origin of entropic forces, and an efficient computational tool for unbiased sampling of the phase space of a constrained system.

Efficient DFT+U calculations of ballistic electron transport: Application to Au monatomic chains with a CO impurity

NASA Astrophysics Data System (ADS)

Sclauzero, Gabriele; Dal Corso, Andrea

2013-02-01

An efficient method for computing the Landauer-Büttiker conductance of an open quantum system within DFT+U is presented. The Hubbard potential is included in electronic-structure and transport calculations as a simple renormalization of the nonlocal pseudopotential coefficients by restricting the integration for the onsite occupations within the cutoff spheres of the pseudopotential. We apply the methodology to the case of an Au monatomic chain in the presence of a CO molecule adsorbed on it. We show that the Hubbard U correction removes the spurious magnetization in the pristine Au chain at the equilibrium spacing, as well as the unphysical contribution of d electrons to the conductance, resulting in a single (spin-degenerate) transmission channel and a more realistic conductance of 1G0. We find that the conductance reduction due to CO adsorption is much larger for the atop site than for the bridge site, so that the general picture of electron transport in stretched Au chains given by the local density approximation remains valid at the equilibrium Au-Au spacing within DFT+U.

The QSE-Reduced Nuclear Reaction Network for Silicon Burning

NASA Astrophysics Data System (ADS)

Hix, W. Raphael; Parete-Koon, Suzanne T.; Freiburghaus, Christian; Thielemann, Friedrich-Karl

2007-09-01

Iron and neighboring nuclei are formed in massive stars shortly before core collapse and during their supernova outbursts, as well as during thermonuclear supernovae. Complete and incomplete silicon burning are responsible for the production of a wide range of nuclei with atomic mass numbers from 28 to 64. Because of the large number of nuclei involved, accurate modeling of silicon burning is computationally expensive. However, examination of the physics of silicon burning has revealed that the nuclear evolution is dominated by large groups of nuclei in mutual equilibrium. We present a new hybrid equilibrium-network scheme which takes advantage of this quasi-equilibrium in order to reduce the number of independent variables calculated. This allows accurate prediction of the nuclear abundance evolution, deleptonization, and energy generation at a greatly reduced computational cost when compared to a conventional nuclear reaction network. During silicon burning, the resultant QSE-reduced network is approximately an order of magnitude faster than the full network it replaces and requires the tracking of less than a third as many abundance variables, without significant loss of accuracy. These reductions in computational cost and the number of species evolved make QSE-reduced networks well suited for inclusion within hydrodynamic simulations, particularly in multidimensional applications.

The spreading dynamics of sexually transmitted diseases with birth and death on heterogeneous networks

NASA Astrophysics Data System (ADS)

Wang, Yi; Cao, Jinde; Alsaedi, Ahmed; Hayat, Tasawar

2017-02-01

In this paper, we formulate a deterministic model by including the vacant sites, which represent inactive individuals or potential contacts, to investigate the spreading dynamics of sexually transmitted diseases in heterogeneous networks. We first analytically derive the basic reproduction number R 0, which completely determines global dynamics of the system in the long run. Specifically, if R 0  <  1, the disease-free equilibrium is globally asymptotically stable, i.e. disease disappears from the network irrespective of initial infected numbers and distributions, whereas if R 0  >  1, the system is uniformly persistent around a unique endemic equilibrium, i.e. disease persists in the network. Furthermore, by using a suitable Lyapunov function the global stability of endemic equilibrium for low/high-risk infected individuals only is proved. Finally, the effects of three immunization schemes are studied and compared, and extensive numerical simulations are performed to investigate the effect of network topology and population turnover on disease spread. Our results suggest that population turnover could have great impact on the sexually transmitted disease system in heterogeneous networks, including the basic reproduction number and infection prevalence.

A complex network description on traditional Chinese medicine system

NASA Astrophysics Data System (ADS)

Sun, Anzheng; Zhang, Peipei; He, Yue; Su, Beibei; He, Da-Ren

2004-03-01

Chinese traditional philosophy believes that a healthy body can adjust itself to reach a dynamic equilibrium with the environment. At an ill state the equilibrium is lost. Any single medicine can only attack one problem and cannot recover the whole equilibrium. A prescription formulation (PF) usually contains an "emperor" or principal medicine, several "minister" or assistant medicines, some accessorial medicines, and one or two inducting or harmonizing edicines. Therefore different traditional Chinese medicine (TCM) appears in different number of PFs. The whole TCM system may be viewed as a network set composed of many complete graphs (PFs). The TCMs, which have the highest node degrees in the network, serve as the "bridges" between the complete graphs for forming the network. While the TCMs, which have lowest node degrees in the network, serve as the "emperors" in each complete graph. According to this idea we have performed a manual statistical investigation on approximately 1000 PFs and computed 8 different tatistical properties of the network. The results show that TCM system is a scale-free one and has a nice clustering structure. We are suggesting a dynamical model to describe the development of TCM system.

The Worst-Case Weighted Multi-Objective Game with an Application to Supply Chain Competitions.

PubMed

Qu, Shaojian; Ji, Ying

2016-01-01

In this paper, we propose a worst-case weighted approach to the multi-objective n-person non-zero sum game model where each player has more than one competing objective. Our "worst-case weighted multi-objective game" model supposes that each player has a set of weights to its objectives and wishes to minimize its maximum weighted sum objectives where the maximization is with respect to the set of weights. This new model gives rise to a new Pareto Nash equilibrium concept, which we call "robust-weighted Nash equilibrium". We prove that the robust-weighted Nash equilibria are guaranteed to exist even when the weight sets are unbounded. For the worst-case weighted multi-objective game with the weight sets of players all given as polytope, we show that a robust-weighted Nash equilibrium can be obtained by solving a mathematical program with equilibrium constraints (MPEC). For an application, we illustrate the usefulness of the worst-case weighted multi-objective game to a supply chain risk management problem under demand uncertainty. By the comparison with the existed weighted approach, we show that our method is more robust and can be more efficiently used for the real-world applications.

An improved spanning tree approach for the reliability analysis of supply chain collaborative network

NASA Astrophysics Data System (ADS)

Lam, C. Y.; Ip, W. H.

2012-11-01

A higher degree of reliability in the collaborative network can increase the competitiveness and performance of an entire supply chain. As supply chain networks grow more complex, the consequences of unreliable behaviour become increasingly severe in terms of cost, effort and time. Moreover, it is computationally difficult to calculate the network reliability of a Non-deterministic Polynomial-time hard (NP-hard) all-terminal network using state enumeration, as this may require a huge number of iterations for topology optimisation. Therefore, this paper proposes an alternative approach of an improved spanning tree for reliability analysis to help effectively evaluate and analyse the reliability of collaborative networks in supply chains and reduce the comparative computational complexity of algorithms. Set theory is employed to evaluate and model the all-terminal reliability of the improved spanning tree algorithm and present a case study of a supply chain used in lamp production to illustrate the application of the proposed approach.

Global value chains: Building blocks and network dynamics

NASA Astrophysics Data System (ADS)

Tsekeris, Theodore

2017-12-01

The paper employs measures and tools from complex network analysis to enhance the understanding and interpretation of structural characteristics pertaining to the Global Value Chains (GVCs) during the period 1995-2011. The analysis involves the country, sector and country-sector value chain networks to identify main drivers of structural change. The results indicate significant intertemporal changes, mirroring the increased globalization in terms of network size, strength and connectivity. They also demonstrate higher clustering and increased concentration of the most influential countries and country-sectors relative to all others in the GVC network, with the geographical dimension to prevail over the sectoral dimension in the formation of value chains. The regionalization and less hierarchical organization drive country-sector production sharing, while the sectoral value chain network has become more integrated and more competitive over time. The findings suggest that the impact of country-sector policies and/or shocks may vary with the own-group and network-wide influence of each country, take place in multiple geographical scales, as GVCs have a block structure, and involve time dynamics.

Equivalence of chain conformations in the surface region of a polymer melt and a single Gaussian chain under critical conditions.

PubMed

Skvortsov, A M; Leermakers, F A M; Fleer, G J

2013-08-07

In the melt polymer conformations are nearly ideal according to Flory's ideality hypothesis. Silberberg generalized this statement for chains in the interfacial region. We check the Silberberg argument by analyzing the conformations of a probe chain end-grafted at a solid surface in a sea of floating free chains of concentration φ by the self-consistent field (SCF) method. Apart from the grafting, probe chain and floating chains are identical. Most of the results were obtained for a standard SCF model with freely jointed chains on a six-choice lattice, where immediate step reversals are allowed. A few data were generated for a five-choice lattice, where such step reversals are forbidden. These coarse-grained models describe the equilibrium properties of flexible atactic polymer chains at the scale of the segment length. The concentration was varied over the whole range from φ = 0 (single grafted chain) to φ = 1 (probe chain in the melt). The number of contacts with the surface, average height of the free end and its dispersion, average loop and train length, tail size distribution, end-point and overall segment distributions were calculated for a grafted probe chain as a function of φ, for several chain lengths and substrate∕polymer interactions, which were varied from strong repulsion to strong adsorption. The computations show that the conformations of the probe chain in the melt do not depend on substrate∕polymer interactions and are very similar to the conformations of a single end-grafted chain under critical conditions, and can thus be described analytically. When the substrate∕polymer interaction is fixed at the value corresponding to critical conditions, all equilibrium properties of a probe chain are independent of φ, over the whole range from a dilute solution to the melt. We believe that the conformations of all flexible chains in the surface region of the melt are close to those of an appropriate single chain in critical conditions, provided that one end of the single chain is fixed at the same point as a chain in the melt.

Transportation and dynamic networks: Models, theory, and applications to supply chains, electric power, and financial networks

NASA Astrophysics Data System (ADS)

Liu, Zugang

Network systems, including transportation and logistic systems, electric power generation and distribution networks as well as financial networks, provide the critical infrastructure for the functioning of our societies and economies. The understanding of the dynamic behavior of such systems is also crucial to national security and prosperity. The identification of new connections between distinct network systems is the inspiration for the research in this dissertation. In particular, I answer two questions raised by Beckmann, McGuire, and Winsten (1956) and Copeland (1952) over half a century ago, which are, respectively, how are electric power flows related to transportation flows and does money flow like water or electricity? In addition, in this dissertation, I achieve the following: (1) I establish the relationships between transportation networks and three other classes of complex network systems: supply chain networks, electric power generation and transmission networks, and financial networks with intermediation. The establishment of such connections provides novel theoretical insights as well as new pricing mechanisms, and efficient computational methods. (2) I develop new modeling frameworks based on evolutionary variational inequality theory that capture the dynamics of such network systems in terms of the time-varying flows and incurred costs, prices, and, where applicable, profits. This dissertation studies the dynamics of such network systems by addressing both internal competition and/or cooperation, and external changes, such as varying costs and demands. (3) I focus, in depth, on electric power supply chains. By exploiting the relationships between transportation networks and electric power supply chains, I develop a large-scale network model that integrates electric power supply chains and fuel supply markets. The model captures both the economic transactions as well as the physical transmission constraints. The model is then applied to the New England electric power supply chain consisting of 6 states, 5 fuel types, 82 power generators, with a total of 573 generating units, and 10 demand markets. The empirical case study demonstrates that the regional electricity prices simulated by the model match very well the actual electricity prices in New England. I also utilize the model to study interactions between electric power supply chains and energy fuel markets.

Broken Detailed Balance of Filament Dynamics in Active Networks

NASA Astrophysics Data System (ADS)

Schmidt, Christoph F.; Gladrow, Jannes; Fakhri, Nikta; Mackintosh, Fred C.; Broedersz, Chase

Endogenous embedded semiflexible filaments such as microtubules, or added filaments such as single- walled carbon nanotubes can be used as novel tools to noninvasively track equilibrium and nonequilibrium fluctuations in biopolymer networks. We analytically calculated shape fluctuations of semi- flexible probe filaments in a viscoelastic environment, driven out of equilibrium by motor activity. Transverse bending fluctuations of the probe filaments can be decomposed into dynamic normal modes. We find that these modes no longer evolve independently under non-equilibrium driving. This effective mode coupling results in nonzero circulatory currents in a conformational phase space, reflecting a violation of detailed balance. We present predictions for the characteristic frequencies associated with these currents and investigate how the temporal signatures of motor activity determine mode correlations, which we find to be consistent with recent experiments on microtubules embedded in cytoskeletal networks.

Characterization of contact structures for the spread of infectious diseases in a pork supply chain in northern Germany by dynamic network analysis of yearly and monthly networks.

PubMed

Büttner, K; Krieter, J; Traulsen, I

2015-04-01

A major risk factor in the spread of diseases between holdings is the transport of live animals. This study analysed the animal movements of the pork supply chain of a producer group in Northern Germany. The parameters in-degree and out-degree, ingoing and outgoing infection chain, betweenness and ingoing and outgoing closeness were measured using dynamic network analysis to identify holdings with central positions in the network and to characterize the overall network topology. The potential maximum epidemic size was also estimated. All parameters were calculated for three time periods: the 3-yearly network, the yearly and the monthly networks. The yearly and the monthly networks were more fragmented than the 3-yearly network. On average, one-third of the holdings were isolated in the yearly networks and almost three quarters in the monthly networks. This represented an immense reduction in the number of holdings participating in the trade of the monthly networks. The overall network topology showed right-skewed distributions for all calculated centrality parameters indicating that network resilience was high concerning the random removal of holdings. However, for a targeted removal of holdings according to their centrality, a rapid fragmentation of the trade network could be expected. Furthermore, to capture the real importance of holdings for disease transmission, indirect trade contacts (infection chain) should be considered. In contrast to the parameters regarding direct trade contacts (degree), the infection chain parameter did not underestimate the potential risk of disease transmission. This became more obvious, the longer the observed time period was. For all three time periods, the results for the estimation of the potential maximum epidemic size illustrated that the outgoing infection chain should be chosen. It considers the chronological order and the directed nature of the contacts and has no restrictions such as the strongly connected components of a cyclic network. © 2013 Blackwell Verlag GmbH.

Hybrid modeling and empirical analysis of automobile supply chain network

NASA Astrophysics Data System (ADS)

Sun, Jun-yan; Tang, Jian-ming; Fu, Wei-ping; Wu, Bing-ying

2017-05-01

Based on the connection mechanism of nodes which automatically select upstream and downstream agents, a simulation model for dynamic evolutionary process of consumer-driven automobile supply chain is established by integrating ABM and discrete modeling in the GIS-based map. Firstly, the rationality is proved by analyzing the consistency of sales and changes in various agent parameters between the simulation model and a real automobile supply chain. Second, through complex network theory, hierarchical structures of the model and relationships of networks at different levels are analyzed to calculate various characteristic parameters such as mean distance, mean clustering coefficients, and degree distributions. By doing so, it verifies that the model is a typical scale-free network and small-world network. Finally, the motion law of this model is analyzed from the perspective of complex self-adaptive systems. The chaotic state of the simulation system is verified, which suggests that this system has typical nonlinear characteristics. This model not only macroscopically illustrates the dynamic evolution of complex networks of automobile supply chain but also microcosmically reflects the business process of each agent. Moreover, the model construction and simulation of the system by means of combining CAS theory and complex networks supplies a novel method for supply chain analysis, as well as theory bases and experience for supply chain analysis of auto companies.

Mass-action equilibrium and non-specific interactions in protein binding networks

NASA Astrophysics Data System (ADS)

Maslov, Sergei

2009-03-01

Large-scale protein binding networks serve as a paradigm of complex properties of living cells. These networks are naturally weighted with edges characterized by binding strength and protein-nodes -- by their concentrations. However, the state-of-the-art high-throughput experimental techniques generate just a binary (yes or no) information about individual interactions. As a result, most of the previous research concentrated just on topology of these networks. In a series of recent publications [1-4] my collaborators and I went beyond purely topological studies and calculated the mass-action equilibrium of a genome-wide binding network using experimentally determined protein concentrations, localizations, and reliable binding interactions in baker's yeast. We then studied how this equilibrium responds to large perturbations [1-2] and noise [3] in concentrations of proteins. We demonstrated that the change in the equilibrium concentration of a protein exponentially decays (and sign-alternates) with its network distance away from the perturbed node. This explains why, despite a globally connected topology, individual functional modules in such networks are able to operate fairly independently. In a separate study [4] we quantified the interplay between specific and non-specific binding interactions under crowded conditions inside living cells. We show how the need to limit the waste of resources constrains the number of types and concentrations of proteins that are present at the same time and at the same place in yeast cells. [1] S Maslov, I. Ispolatov, PNAS 104:13655 (2007). [2] S. Maslov, K. Sneppen, I. Ispolatov, New J. of Phys. 9: 273 (2007). [3] K-K. Yan, D. Walker, S. Maslov, PRL accepted (2008). [4] J. Zhang, S. Maslov, and E. I. Shakhnovich, Mol Syst Biol 4, 210 (2008).

Multi-equilibrium property of metabolic networks: SSI module.

PubMed

Lei, Hong-Bo; Zhang, Ji-Feng; Chen, Luonan

2011-06-20

Revealing the multi-equilibrium property of a metabolic network is a fundamental and important topic in systems biology. Due to the complexity of the metabolic network, it is generally a difficult task to study the problem as a whole from both analytical and numerical viewpoint. On the other hand, the structure-oriented modularization idea is a good choice to overcome such a difficulty, i.e. decomposing the network into several basic building blocks and then studying the whole network through investigating the dynamical characteristics of the basic building blocks and their interactions. Single substrate and single product with inhibition (SSI) metabolic module is one type of the basic building blocks of metabolic networks, and its multi-equilibrium property has important influence on that of the whole metabolic networks. In this paper, we describe what the SSI metabolic module is, characterize the rates of the metabolic reactions by Hill kinetics and give a unified model for SSI modules by using a set of nonlinear ordinary differential equations with multi-variables. Specifically, a sufficient and necessary condition is first given to describe the injectivity of a class of nonlinear systems, and then, the sufficient condition is used to study the multi-equilibrium property of SSI modules. As a main theoretical result, for the SSI modules in which each reaction has no more than one inhibitor, a sufficient condition is derived to rule out multiple equilibria, i.e. the Jacobian matrix of its rate function is nonsingular everywhere. In summary, we describe SSI modules and give a general modeling framework based on Hill kinetics, and provide a sufficient condition for ruling out multiple equilibria of a key type of SSI module.

Multi-equilibrium property of metabolic networks: SSI module

PubMed Central

2011-01-01

Background Revealing the multi-equilibrium property of a metabolic network is a fundamental and important topic in systems biology. Due to the complexity of the metabolic network, it is generally a difficult task to study the problem as a whole from both analytical and numerical viewpoint. On the other hand, the structure-oriented modularization idea is a good choice to overcome such a difficulty, i.e. decomposing the network into several basic building blocks and then studying the whole network through investigating the dynamical characteristics of the basic building blocks and their interactions. Single substrate and single product with inhibition (SSI) metabolic module is one type of the basic building blocks of metabolic networks, and its multi-equilibrium property has important influence on that of the whole metabolic networks. Results In this paper, we describe what the SSI metabolic module is, characterize the rates of the metabolic reactions by Hill kinetics and give a unified model for SSI modules by using a set of nonlinear ordinary differential equations with multi-variables. Specifically, a sufficient and necessary condition is first given to describe the injectivity of a class of nonlinear systems, and then, the sufficient condition is used to study the multi-equilibrium property of SSI modules. As a main theoretical result, for the SSI modules in which each reaction has no more than one inhibitor, a sufficient condition is derived to rule out multiple equilibria, i.e. the Jacobian matrix of its rate function is nonsingular everywhere. Conclusions In summary, we describe SSI modules and give a general modeling framework based on Hill kinetics, and provide a sufficient condition for ruling out multiple equilibria of a key type of SSI module. PMID:21689474

Intermittent many-body dynamics at equilibrium

NASA Astrophysics Data System (ADS)

Danieli, C.; Campbell, D. K.; Flach, S.

2017-06-01

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body system. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. Long excursions arise from sticky dynamics close to q -breathers localized in normal mode space. Measuring the exponent allows one to predict the transition into nonergodic dynamics. We generalize our method to Klein-Gordon lattices where the sticky dynamics is due to discrete breathers localized in real space.

Non-equilibrium phase transition in mesoscopic biochemical systems: from stochastic to nonlinear dynamics and beyond

PubMed Central

Ge, Hao; Qian, Hong

2011-01-01

A theory for an non-equilibrium phase transition in a driven biochemical network is presented. The theory is based on the chemical master equation (CME) formulation of mesoscopic biochemical reactions and the mathematical method of large deviations. The large deviations theory provides an analytical tool connecting the macroscopic multi-stability of an open chemical system with the multi-scale dynamics of its mesoscopic counterpart. It shows a corresponding non-equilibrium phase transition among multiple stochastic attractors. As an example, in the canonical phosphorylation–dephosphorylation system with feedback that exhibits bistability, we show that the non-equilibrium steady-state (NESS) phase transition has all the characteristics of classic equilibrium phase transition: Maxwell construction, a discontinuous first-derivative of the ‘free energy function’, Lee–Yang's zero for a generating function and a critical point that matches the cusp in nonlinear bifurcation theory. To the biochemical system, the mathematical analysis suggests three distinct timescales and needed levels of description. They are (i) molecular signalling, (ii) biochemical network nonlinear dynamics, and (iii) cellular evolution. For finite mesoscopic systems such as a cell, motions associated with (i) and (iii) are stochastic while that with (ii) is deterministic. Both (ii) and (iii) are emergent properties of a dynamic biochemical network. PMID:20466813

Bottlebrush-Guided Polymer Crystallization Resulting in Supersoft and Reversibly Moldable Physical Networks

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

Daniel, William F. M.; Xie, Guojun; Vatankhah Varnoosfaderani, Mohammad

The goal of this study is to use ABA triblock copolymers with central bottlebrush B segments and crystalline linear chain A segments to demonstrate the effect of side chains on the formation and mechanical properties of physical networks cross-linked by crystallites. For this purpose, a series of bottlebrush copolymers was synthesized consisting of central amorphous bottlebrush polymer segments with a varying degree of polymerization (DP) of poly(n-butyl acrylate) (PnBA) side chains and linear tail blocks of crystallizable poly(octadecyl acrylate-stat-docosyl acrylate) (poly(ODA-stat-DA)). The materials were generated by sequential atom transfer radical polymerization (ATRP) steps starting with a series of bifunctional macroinitiatorsmore » followed by the growth of two ODA-stat-DA linear-chain tails and eventually growing poly(nBA) side chains with increasing DPs. Crystallization of the poly(ODA-stat-DA) tails resulted in a series of reversible physical networks with bottlebrush strands bridging crystalline cross-links. They displayed very low moduli of elasticity of the order of 10 3–10 4 Pa. These distinct properties are due to the bottlebrush architecture, wherein densely grafted side chains play a dual role by facilitating disentanglement of the network strands and confining crystallization of the linear-chain tails. This combination leads to physical cross-linking of supersoft networks without percolation of the crystalline phase. The cross-link density was effectively controlled by the DP of the side chains with respect to the DP of the linear tails (n A). Furthermore, shorter side chains allowed for crystallization of the linear tails of neighboring bottlebrushes, while steric repulsion between longer side chains hindered the phase separation and crystallization process and prevented network formation.« less

Bottlebrush-Guided Polymer Crystallization Resulting in Supersoft and Reversibly Moldable Physical Networks

DOE PAGES

Daniel, William F. M.; Xie, Guojun; Vatankhah Varnoosfaderani, Mohammad; ...

2017-02-24

The goal of this study is to use ABA triblock copolymers with central bottlebrush B segments and crystalline linear chain A segments to demonstrate the effect of side chains on the formation and mechanical properties of physical networks cross-linked by crystallites. For this purpose, a series of bottlebrush copolymers was synthesized consisting of central amorphous bottlebrush polymer segments with a varying degree of polymerization (DP) of poly(n-butyl acrylate) (PnBA) side chains and linear tail blocks of crystallizable poly(octadecyl acrylate-stat-docosyl acrylate) (poly(ODA-stat-DA)). The materials were generated by sequential atom transfer radical polymerization (ATRP) steps starting with a series of bifunctional macroinitiatorsmore » followed by the growth of two ODA-stat-DA linear-chain tails and eventually growing poly(nBA) side chains with increasing DPs. Crystallization of the poly(ODA-stat-DA) tails resulted in a series of reversible physical networks with bottlebrush strands bridging crystalline cross-links. They displayed very low moduli of elasticity of the order of 10 3–10 4 Pa. These distinct properties are due to the bottlebrush architecture, wherein densely grafted side chains play a dual role by facilitating disentanglement of the network strands and confining crystallization of the linear-chain tails. This combination leads to physical cross-linking of supersoft networks without percolation of the crystalline phase. The cross-link density was effectively controlled by the DP of the side chains with respect to the DP of the linear tails (n A). Furthermore, shorter side chains allowed for crystallization of the linear tails of neighboring bottlebrushes, while steric repulsion between longer side chains hindered the phase separation and crystallization process and prevented network formation.« less

Network Security Risk Assessment System Based on Attack Graph and Markov Chain

NASA Astrophysics Data System (ADS)

Sun, Fuxiong; Pi, Juntao; Lv, Jin; Cao, Tian

2017-10-01

Network security risk assessment technology can be found in advance of the network problems and related vulnerabilities, it has become an important means to solve the problem of network security. Based on attack graph and Markov chain, this paper provides a Network Security Risk Assessment Model (NSRAM). Based on the network infiltration tests, NSRAM generates the attack graph by the breadth traversal algorithm. Combines with the international standard CVSS, the attack probability of atomic nodes are counted, and then the attack transition probabilities of ones are calculated by Markov chain. NSRAM selects the optimal attack path after comprehensive measurement to assessment network security risk. The simulation results show that NSRAM can reflect the actual situation of network security objectively.

Anomalous I-V curve for mono-atomic carbon chains

NASA Astrophysics Data System (ADS)

Song, Bo; Sanvito, Stefano; Fang, Haiping

2010-10-01

The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I-V curves for the chains composed of an even number of atoms and attached to gold electrodes through sulfur exhibit two plateaus where the current becomes bias independent. In contrast, when the number of carbon atoms in the chain is odd, the electric current simply increases monotonically with bias. This peculiar behavior is attributed to dimerization of the chains, directly resulting from their one-dimensional nature. The finding is expected to be helpful in designing molecular devices, such as carbon-chain-based transistors and sensors, for nanoscale and biological applications.

Systems biology and the origins of life? part II. Are biochemical networks possible ancestors of living systems? networks of catalysed chemical reactions: non-equilibrium, self-organization and evolution.

PubMed

Ricard, Jacques

2010-01-01

The present article discusses the possibility that catalysed chemical networks can evolve. Even simple enzyme-catalysed chemical reactions can display this property. The example studied is that of a two-substrate proteinoid, or enzyme, reaction displaying random binding of its substrates A and B. The fundamental property of such a system is to display either emergence or integration depending on the respective values of the probabilities that the enzyme has bound one of its substrate regardless it has bound the other substrate, or, specifically, after it has bound the other substrate. There is emergence of information if p(A)>p(AB) and p(B)>p(BA). Conversely, if p(A)

Stochastic cycle selection in active flow networks

NASA Astrophysics Data System (ADS)

Woodhouse, Francis; Forrow, Aden; Fawcett, Joanna; Dunkel, Jorn

2016-11-01

Active biological flow networks pervade nature and span a wide range of scales, from arterial blood vessels and bronchial mucus transport in humans to bacterial flow through porous media or plasmodial shuttle streaming in slime molds. Despite their ubiquity, little is known about the self-organization principles that govern flow statistics in such non-equilibrium networks. By connecting concepts from lattice field theory, graph theory and transition rate theory, we show how topology controls dynamics in a generic model for actively driven flow on a network. Through theoretical and numerical analysis we identify symmetry-based rules to classify and predict the selection statistics of complex flow cycles from the network topology. Our conceptual framework is applicable to a broad class of biological and non-biological far-from-equilibrium networks, including actively controlled information flows, and establishes a new correspondence between active flow networks and generalized ice-type models.

Adaptiveness in monotone pseudo-Boolean optimization and stochastic neural computation.

PubMed

Grossi, Giuliano

2009-08-01

Hopfield neural network (HNN) is a nonlinear computational model successfully applied in finding near-optimal solutions of several difficult combinatorial problems. In many cases, the network energy function is obtained through a learning procedure so that its minima are states falling into a proper subspace (feasible region) of the search space. However, because of the network nonlinearity, a number of undesirable local energy minima emerge from the learning procedure, significantly effecting the network performance. In the neural model analyzed here, we combine both a penalty and a stochastic process in order to enhance the performance of a binary HNN. The penalty strategy allows us to gradually lead the search towards states representing feasible solutions, so avoiding oscillatory behaviors or asymptotically instable convergence. Presence of stochastic dynamics potentially prevents the network to fall into shallow local minima of the energy function, i.e., quite far from global optimum. Hence, for a given fixed network topology, the desired final distribution on the states can be reached by carefully modulating such process. The model uses pseudo-Boolean functions both to express problem constraints and cost function; a combination of these two functions is then interpreted as energy of the neural network. A wide variety of NP-hard problems fall in the class of problems that can be solved by the model at hand, particularly those having a monotonic quadratic pseudo-Boolean function as constraint function. That is, functions easily derived by closed algebraic expressions representing the constraint structure and easy (polynomial time) to maximize. We show the asymptotic convergence properties of this model characterizing its state space distribution at thermal equilibrium in terms of Markov chain and give evidence of its ability to find high quality solutions on benchmarks and randomly generated instances of two specific problems taken from the computational graph theory.

A chemical model for the interstellar medium in galaxies

NASA Astrophysics Data System (ADS)

Bovino, S.; Grassi, T.; Capelo, Pedro R.; Schleicher, D. R. G.; Banerjee, R.

2016-05-01

Aims: We present and test chemical models for three-dimensional hydrodynamical simulations of galaxies. We explore the effect of changing key parameters such as metallicity, radiation, and non-equilibrium versus equilibrium metal cooling approximations on the transition between the gas phases in the interstellar medium. Methods: The microphysics was modelled by employing the public chemistry package KROME, and the chemical networks were tested to work in a wide range of densities and temperatures. We describe a simple H/He network following the formation of H2 and a more sophisticated network that includes metals. Photochemistry, thermal processes, and different prescriptions for the H2 catalysis on dust are presented and tested within a one-zone framework. The resulting network is made publicly available on the KROME webpage. Results: We find that employing an accurate treatment of the dust-related processes induces a faster HI-H2 transition. In addition, we show when the equilibrium assumption for metal cooling holds and how a non-equilibrium approach affects the thermal evolution of the gas and the HII-HI transition. Conclusions: These models can be employed in any hydrodynamical code via an interface to KROME and can be applied to different problems including isolated galaxies, cosmological simulations of galaxy formation and evolution, supernova explosions in molecular clouds, and the modelling of star-forming regions. The metal network can be used for a comparison with observational data of CII 158 μm emission both for high-redshift and for local galaxies.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium.

PubMed

Netz, Roland R

2018-05-14

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Fluctuation-dissipation relation and stationary distribution of an exactly solvable many-particle model for active biomatter far from equilibrium

NASA Astrophysics Data System (ADS)

Netz, Roland R.

2018-05-01

An exactly solvable, Hamiltonian-based model of many massive particles that are coupled by harmonic potentials and driven by stochastic non-equilibrium forces is introduced. The stationary distribution and the fluctuation-dissipation relation are derived in closed form for the general non-equilibrium case. Deviations from equilibrium are on one hand characterized by the difference of the obtained stationary distribution from the Boltzmann distribution; this is possible because the model derives from a particle Hamiltonian. On the other hand, the difference between the obtained non-equilibrium fluctuation-dissipation relation and the standard equilibrium fluctuation-dissipation theorem allows us to quantify non-equilibrium in an alternative fashion. Both indicators of non-equilibrium behavior, i.e., deviations from the Boltzmann distribution and deviations from the equilibrium fluctuation-dissipation theorem, can be expressed in terms of a single non-equilibrium parameter α that involves the ratio of friction coefficients and random force strengths. The concept of a non-equilibrium effective temperature, which can be defined by the relation between fluctuations and the dissipation, is by comparison with the exactly derived stationary distribution shown not to hold, even if the effective temperature is made frequency dependent. The analysis is not confined to close-to-equilibrium situations but rather is exact and thus holds for arbitrarily large deviations from equilibrium. Also, the suggested harmonic model can be obtained from non-linear mechanical network systems by an expansion in terms of suitably chosen deviatory coordinates; the obtained results should thus be quite general. This is demonstrated by comparison of the derived non-equilibrium fluctuation dissipation relation with experimental data on actin networks that are driven out of equilibrium by energy-consuming protein motors. The comparison is excellent and allows us to extract the non-equilibrium parameter α from experimental spectral response and fluctuation data.

Complex-network description of thermal quantum states in the Ising spin chain

NASA Astrophysics Data System (ADS)

Sundar, Bhuvanesh; Valdez, Marc Andrew; Carr, Lincoln D.; Hazzard, Kaden R. A.

2018-05-01

We use network analysis to describe and characterize an archetypal quantum system—an Ising spin chain in a transverse magnetic field. We analyze weighted networks for this quantum system, with link weights given by various measures of spin-spin correlations such as the von Neumann and Rényi mutual information, concurrence, and negativity. We analytically calculate the spin-spin correlations in the system at an arbitrary temperature by mapping the Ising spin chain to fermions, as well as numerically calculate the correlations in the ground state using matrix product state methods, and then analyze the resulting networks using a variety of network measures. We demonstrate that the network measures show some traits of complex networks already in this spin chain, arguably the simplest quantum many-body system. The network measures give insight into the phase diagram not easily captured by more typical quantities, such as the order parameter or correlation length. For example, the network structure varies with transverse field and temperature, and the structure in the quantum critical fan is different from the ordered and disordered phases.

Improving Department of Defense Global Distribution Performance Through Network Analysis

DTIC Science & Technology

2016-06-01

network performance increase. 14. SUBJECT TERMS supply chain metrics, distribution networks, requisition shipping time, strategic distribution database...peace and war” (p. 4). USTRANSCOM Metrics and Analysis Branch defines, develops, tracks, and maintains outcomes- based supply chain metrics to...2014a, p. 8). The Joint Staff defines a TDD standard as the maximum number of days the supply chain can take to deliver requisitioned materiel

Transitions of tethered chain molecules under tension.

PubMed

Luettmer-Strathmann, Jutta; Binder, Kurt

2014-09-21

An applied tension force changes the equilibrium conformations of a polymer chain tethered to a planar substrate and thus affects the adsorption transition as well as the coil-globule and crystallization transitions. Conversely, solvent quality and surface attraction are reflected in equilibrium force-extension curves that can be measured in experiments. To investigate these effects theoretically, we study tethered chains under tension with Wang-Landau simulations of a bond-fluctuation lattice model. Applying our model to pulling experiments on biological molecules we obtain a good description of experimental data in the intermediate force range, where universal features dominate and finite size effects are small. For tethered chains in poor solvent, we observe the predicted two-phase coexistence at transitions from the globule to stretched conformations and also discover direct transitions from crystalline to stretched conformations. A phase portrait for finite chains constructed by evaluating the density of states for a broad range of solvent conditions and tensions shows how increasing tension leads to a disappearance of the globular phase. For chains in good solvents tethered to hard and attractive surfaces we find the predicted scaling with the chain length in the low-force regime and show that our results are well described by an analytical, independent-bond approximation for the bond-fluctuation model for the highest tensions. Finally, for a hard or slightly attractive surface the stretching of a tethered chain is a conformational change that does not correspond to a phase transition. However, when the surface attraction is sufficient to adsorb a chain it will undergo a desorption transition at a critical value of the applied force. Our results for force-induced desorption show the transition to be discontinuous with partially desorbed conformations in the coexistence region.

Linear and Nonlinear Elasticity of Networks Made of Comb-like Polymers and Bottle-Brushes

NASA Astrophysics Data System (ADS)

Liang, H.; Dobrynin, A.; Everhart, M.; Daniel, W.; Vatankhah-Varnoosfaderani, M.; Sheiko, S.

We study mechanical properties of networks made of combs and bottle-brushes by computer simulations, theoretical calculations and experimental techniques. The networks are prepared by cross-linking backbones of combs or bottle-brushes with linear chains. This results in ``hybrid'' networks consisting of linear chains and strands of combs or bottle-brushes. In the framework of the phantom network model, the network modulus at small deformations G0 can be represented as a sum of contributions from linear chains, G0 , l, and strands of comb or bottle-brush, G0 , bb. If the length of extended backbone between crosslinks, Rmax, is much longer than the Kuhn length, bk, the modulus scales with the degree of polymerization of the side chains, nsc, and number of monomers between side chains, ng, as G0 , bb (nsc/ng + 1)-1. In the limit when bk becomes of the order of Rmax, the combs and bottle-brushes can be considered as semiflexible chains, resulting in a network modulus to be G0 , bb (nsc/ng + 1)-1(nsc2/2/ng) . In the nonlinear deformation regime, the strain-hardening behavior is described by the nonlinear network deformation model, which predicts that the true stress is a universal function of the structural modulus, G, first strain invariant, I1, and deformation ratio, β. The results of the computer simulations and predictions of the theoretical model are in a good agreement with experimental results. NSF DMR-1409710, DMR-1407645, DMR-1624569, DMR-1436201.

Challenges to Recruiting Population Representative Samples of Female Sex Workers in China Using Respondent Driven Sampling1

PubMed Central

Merli, M. Giovanna; Moody, James; Smith, Jeffrey; Li, Jing; Weir, Sharon; Chen, Xiangsheng

2014-01-01

We explore the network coverage of a sample of female sex workers (FSWs) in China recruited through Respondent Drive Sampling (RDS) as part of an effort to evaluate the claim of RDS of population representation with empirical data. We take advantage of unique information on the social networks of FSWs obtained from two overlapping studies --RDS and a venue-based sampling approach (PLACE) -- and use an exponential random graph modeling (ERGM) framework from local networks to construct a likely network from which our observed RDS sample is drawn. We then run recruitment chains over this simulated network to assess the assumption that the RDS chain referral process samples participants in proportion to their degree and the extent to which RDS satisfactorily covers certain parts of the network. We find evidence that, contrary to assumptions, RDS oversamples low degree nodes and geographically central areas of the network. Unlike previous evaluations of RDS which have explored the performance of RDS sampling chains on a non-hidden population, or the performance of simulated chains over previously mapped realistic social networks, our study provides a robust, empirically grounded evaluation of the performance of RDS chains on a real-world hidden population. PMID:24834869

Optimal Linear Responses for Markov Chains and Stochastically Perturbed Dynamical Systems

NASA Astrophysics Data System (ADS)

Antown, Fadi; Dragičević, Davor; Froyland, Gary

2018-03-01

The linear response of a dynamical system refers to changes to properties of the system when small external perturbations are applied. We consider the little-studied question of selecting an optimal perturbation so as to (i) maximise the linear response of the equilibrium distribution of the system, (ii) maximise the linear response of the expectation of a specified observable, and (iii) maximise the linear response of the rate of convergence of the system to the equilibrium distribution. We also consider the inhomogeneous, sequential, or time-dependent situation where the governing dynamics is not stationary and one wishes to select a sequence of small perturbations so as to maximise the overall linear response at some terminal time. We develop the theory for finite-state Markov chains, provide explicit solutions for some illustrative examples, and numerically apply our theory to stochastically perturbed dynamical systems, where the Markov chain is replaced by a matrix representation of an approximate annealed transfer operator for the random dynamical system.

ChainMail based neural dynamics modeling of soft tissue deformation for surgical simulation.

PubMed

Zhang, Jinao; Zhong, Yongmin; Smith, Julian; Gu, Chengfan

2017-07-20

Realistic and real-time modeling and simulation of soft tissue deformation is a fundamental research issue in the field of surgical simulation. In this paper, a novel cellular neural network approach is presented for modeling and simulation of soft tissue deformation by combining neural dynamics of cellular neural network with ChainMail mechanism. The proposed method formulates the problem of elastic deformation into cellular neural network activities to avoid the complex computation of elasticity. The local position adjustments of ChainMail are incorporated into the cellular neural network as the local connectivity of cells, through which the dynamic behaviors of soft tissue deformation are transformed into the neural dynamics of cellular neural network. Experiments demonstrate that the proposed neural network approach is capable of modeling the soft tissues' nonlinear deformation and typical mechanical behaviors. The proposed method not only improves ChainMail's linear deformation with the nonlinear characteristics of neural dynamics but also enables the cellular neural network to follow the principle of continuum mechanics to simulate soft tissue deformation.

Transition records of stationary Markov chains.

PubMed

Naudts, Jan; Van der Straeten, Erik

2006-10-01

In any Markov chain with finite state space the distribution of transition records always belongs to the exponential family. This observation is used to prove a fluctuation theorem, and to show that the dynamical entropy of a stationary Markov chain is linear in the number of steps. Three applications are discussed. A known result about entropy production is reproduced. A thermodynamic relation is derived for equilibrium systems with Metropolis dynamics. Finally, a link is made with recent results concerning a one-dimensional polymer model.

Open Heisenberg chain under boundary fields: A magnonic logic gate

NASA Astrophysics Data System (ADS)

Landi, Gabriel T.; Karevski, Dragi

2015-05-01

We study the spin transport in the quantum Heisenberg spin chain subject to boundary magnetic fields and driven out of equilibrium by Lindblad dissipators. An exact solution is given in terms of matrix product states, which allows us to calculate exactly the spin current for any chain size. It is found that the system undergoes a discontinuous spin-valve-like quantum phase transition from ballistic to subdiffusive spin current, depending on the value of the boundary fields. Thus, the chain behaves as an extremely sensitive magnonic logic gate operating with the boundary fields as the base element.

Targeted energy transfers and passive acoustic wave redirection in a two-dimensional granular network under periodic excitation

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

Zhang, Yijing, E-mail: yzhng123@illinois.edu; Moore, Keegan J.; Vakakis, Alexander F.

2015-12-21

We study passive pulse redirection and nonlinear targeted energy transfer in a granular network composed of two semi-infinite, ordered homogeneous granular chains mounted on linear elastic foundations and coupled by weak linear stiffnesses. Periodic excitation in the form of repetitive half-sine pulses is applied to one of the chains, designated as the “excited chain,” whereas the other chain is initially at rest and is regarded as the “absorbing chain.” We show that passive pulse redirection and targeted energy transfer from the excited to the absorbing chain can be achieved by macro-scale realization of the spatial analog of the Landau-Zener quantummore » tunneling effect. This is realized by finite stratification of the elastic foundation of the excited chain and depends on the system parameters (e.g., the percentage of stratification) and on the parameters of the periodic excitation. Utilizing empirical mode decomposition and numerical Hilbert transforms, we detect the existence of two distinct nonlinear phenomena in the periodically forced network; namely, (i) energy localization in the absorbing chain due to sustained 1:1 resonance capture leading to irreversible pulse redirection from the excited chain, and (ii) continuous energy exchanges in the form of nonlinear beats between the two chains in the absence of resonance capture. Our results extend previous findings of transient passive energy redirection in impulsively excited granular networks and demonstrate that steady state passive pulse redirection in these networks can be robustly achieved under periodic excitation.« less

Phi-value analysis of a linear, sequential reaction mechanism: theory and application to ion channel gating.

PubMed

Zhou, Yu; Pearson, John E; Auerbach, Anthony

2005-12-01

We derive the analytical form of a rate-equilibrium free-energy relationship (with slope Phi) for a bounded, linear chain of coupled reactions having arbitrary connecting rate constants. The results confirm previous simulation studies showing that Phi-values reflect the position of the perturbed reaction within the chain, with reactions occurring earlier in the sequence producing higher Phi-values than those occurring later in the sequence. The derivation includes an expression for the transmission coefficients of the overall reaction based on the rate constants of an arbitrary, discrete, finite Markov chain. The results indicate that experimental Phi-values can be used to calculate the relative heights of the energy barriers between intermediate states of the chain but provide no information about the energies of the wells along the reaction path. Application of the equations to the case of diliganded acetylcholine receptor channel gating suggests that the transition-state ensemble for this reaction is nearly flat. Although this mechanism accounts for many of the basic features of diliganded and unliganded acetylcholine receptor channel gating, the experimental rate-equilibrium free-energy relationships appear to be more linear than those predicted by the theory.

Networks 90: Polymer Networks Group Meeting (10th) and IUPAC international Symposium on Polymer Networks (10th) Held in Jerusalem on 20-25 May 1990. Programme and Abstracts

DTIC Science & Technology

1990-05-25

INCLUDING ORIENTATIONAL INTERACTIONS BETWEEN CHAIN SEGMENTS B. Deloche, E.T. Samulski (France, USA) CHAIN SEGMENT ORDERING IN STRAINED BIMODAL P-2 PDMS...theory of elastomers is difficult because it requires a detailed study of many body interactions . A theory of elasticity must address the following: (1...a Kirchhoff matrix which describes the connectivity of the network (Kc) or the linear chains (Ku). The nonbonded interactions are handled with the

Conflict and convention in dynamic networks.

PubMed

Foley, Michael; Forber, Patrick; Smead, Rory; Riedl, Christoph

2018-03-01

An important way to resolve games of conflict (snowdrift, hawk-dove, chicken) involves adopting a convention: a correlated equilibrium that avoids any conflict between aggressive strategies. Dynamic networks allow individuals to resolve conflict via their network connections rather than changing their strategy. Exploring how behavioural strategies coevolve with social networks reveals new dynamics that can help explain the origins and robustness of conventions. Here, we model the emergence of conventions as correlated equilibria in dynamic networks. Our results show that networks have the tendency to break the symmetry between the two conventional solutions in a strongly biased way. Rather than the correlated equilibrium associated with ownership norms (play aggressive at home, not away), we usually see the opposite host-guest norm (play aggressive away, not at home) evolve on dynamic networks, a phenomenon common to human interaction. We also show that learning to avoid conflict can produce realistic network structures in a way different than preferential attachment models. © 2017 The Author(s).

Evaporation in Capillary Porous Media at the Perfect Piston-Like Invasion Limit: Evidence of Nonlocal Equilibrium Effects

NASA Astrophysics Data System (ADS)

Attari Moghaddam, Alireza; Prat, Marc; Tsotsas, Evangelos; Kharaghani, Abdolreza

2017-12-01

The classical continuum modeling of evaporation in capillary porous media is revisited from pore network simulations of the evaporation process. The computed moisture diffusivity is characterized by a minimum corresponding to the transition between liquid and vapor transport mechanisms confirming previous interpretations. Also the study suggests an explanation for the scattering generally observed in the moisture diffusivity obtained from experimental data. The pore network simulations indicate a noticeable nonlocal equilibrium effect leading to a new interpretation of the vapor pressure-saturation relationship classically introduced to obtain the one-equation continuum model of evaporation. The latter should not be understood as a desorption isotherm as classically considered but rather as a signature of a nonlocal equilibrium effect. The main outcome of this study is therefore that nonlocal equilibrium two-equation model must be considered for improving the continuum modeling of evaporation.

Non-equilibrium assembly of microtubules: from molecules to autonomous chemical robots.

PubMed

Hess, H; Ross, Jennifer L

2017-09-18

Biological systems have evolved to harness non-equilibrium processes from the molecular to the macro scale. It is currently a grand challenge of chemistry, materials science, and engineering to understand and mimic biological systems that have the ability to autonomously sense stimuli, process these inputs, and respond by performing mechanical work. New chemical systems are responding to the challenge and form the basis for future responsive, adaptive, and active materials. In this article, we describe a particular biochemical-biomechanical network based on the microtubule cytoskeletal filament - itself a non-equilibrium chemical system. We trace the non-equilibrium aspects of the system from molecules to networks and describe how the cell uses this system to perform active work in essential processes. Finally, we discuss how microtubule-based engineered systems can serve as testbeds for autonomous chemical robots composed of biological and synthetic components.

Statics and dynamics of DNA knotting

NASA Astrophysics Data System (ADS)

Orlandini, Enzo

2018-02-01

Knots and entanglement in polymers and biopolymers such as DNA and proteins constitute a timely topic that spans various scientific disciplines ranging from physics to chemistry, biology and mathematics. Although in the past many advancements have been made in understanding the equilibrium knotting probability and knot complexity of long polymer chains in solutions, many questions have been addressed in recent years by both experimental and theoretical means—for instance, how the knotting probability depends on the quality of the solvent, the elastic properties of the molecule and its degree of confinement. How knots form, evolve and eventually disappear in a fluctuating chain. Are the equilibrium and non-equilibrium properties of knotted molecules affected by the knot swelling/shrinking dynamics? Moreover, thanks to the great advance in nanotechnology and micromanipulation techniques, nowadays knots can be ‘manually’ tied in a single DNA molecule, followed during their motion along the chains, forced to pass through nanopores, or stretched by external forces or elongational flows. All these experimental approaches allow access to new information on the interplay of topology and polymer physics, and this has opened new perspectives in the field. Here, we provide an overview of the current knowledge of this topic, stressing the main results obtained, including the recent developments in experimental and computational approaches. Since almost all experiments on knotting involve DNA, the review will be mainly focused on the topological properties of this fascinating and biologically relevant molecule.

Simplification of irreversible Markov chains by removal of states with fast leaving rates.

PubMed

Jia, Chen

2016-07-07

In the recent work of Ullah et al. (2012a), the authors developed an effective method to simplify reversible Markov chains by removal of states with low equilibrium occupancies. In this paper, we extend this result to irreversible Markov chains. We show that an irreversible chain can be simplified by removal of states with fast leaving rates. Moreover, we reveal that the irreversibility of the chain will always decrease after model simplification. This suggests that although model simplification can retain almost all the dynamic information of the chain, it will lose some thermodynamic information as a trade-off. Examples from biology are also given to illustrate the main results of this paper. Copyright © 2016 Elsevier Ltd. All rights reserved.

Spreading dynamics of an e-commerce preferential information model on scale-free networks

NASA Astrophysics Data System (ADS)

Wan, Chen; Li, Tao; Guan, Zhi-Hong; Wang, Yuanmei; Liu, Xiongding

2017-02-01

In order to study the influence of the preferential degree and the heterogeneity of underlying networks on the spread of preferential e-commerce information, we propose a novel susceptible-infected-beneficial model based on scale-free networks. The spreading dynamics of the preferential information are analyzed in detail using the mean-field theory. We determine the basic reproductive number and equilibria. The theoretical analysis indicates that the basic reproductive number depends mainly on the preferential degree and the topology of the underlying networks. We prove the global stability of the information-elimination equilibrium. The permanence of preferential information and the global attractivity of the information-prevailing equilibrium are also studied in detail. Some numerical simulations are presented to verify the theoretical results.

Natural Hazards and Supply Chain Disruptions

NASA Astrophysics Data System (ADS)

Haraguchi, M.

2016-12-01

Natural hazards distress the global economy through disruptions in supply chain networks. Moreover, despite increasing investment to infrastructure for disaster risk management, economic damages and losses caused by natural hazards are increasing. Manufacturing companies today have reduced inventories and streamlined logistics in order to maximize economic competitiveness. As a result, today's supply chains are profoundly susceptible to systemic risks, which are the risk of collapse of an entire network caused by a few node of the network. For instance, the prolonged floods in Thailand in 2011 caused supply chain disruptions in their primary industries, i.e. electronic and automotive industries, harming not only the Thai economy but also the global economy. Similar problems occurred after the Great East Japan Earthquake and Tsunami in 2011, the Mississippi River floods and droughts during 2011 - 2013, and the Earthquake in Kumamoto Japan in 2016. This study attempts to discover what kind of effective measures are available for private companies to manage supply chain disruptions caused by floods. It also proposes a method to estimate potential risks using a Bayesian network. The study uses a Bayesian network to create synthetic networks that include variables associated with the magnitude and duration of floods, major components of supply chains such as logistics, multiple layers of suppliers, warehouses, and consumer markets. Considering situations across different times, our study shows desirable data requirements for the analysis and effective measures to improve Value at Risk (VaR) for private enterprises and supply chains.

Equilibrium and nonequilibrium properties of Boolean decision problems on scale-free graphs with competing interactions with external biases

NASA Astrophysics Data System (ADS)

Zhu, Zheng; Andresen, Juan Carlos; Janzen, Katharina; Katzgraber, Helmut G.

2013-03-01

We study the equilibrium and nonequilibrium properties of Boolean decision problems with competing interactions on scale-free graphs in a magnetic field. Previous studies at zero field have shown a remarkable equilibrium stability of Boolean variables (Ising spins) with competing interactions (spin glasses) on scale-free networks. When the exponent that describes the power-law decay of the connectivity of the network is strictly larger than 3, the system undergoes a spin-glass transition. However, when the exponent is equal to or less than 3, the glass phase is stable for all temperatures. First we perform finite-temperature Monte Carlo simulations in a field to test the robustness of the spin-glass phase and show, in agreement with analytical calculations, that the system exhibits a de Almeida-Thouless line. Furthermore, we study avalanches in the system at zero temperature to see if the system displays self-organized criticality. This would suggest that damage (avalanches) can spread across the whole system with nonzero probability, i.e., that Boolean decision problems on scale-free networks with competing interactions are fragile when not in thermal equilibrium.

The importance of centralities in dark network value chains

NASA Astrophysics Data System (ADS)

Toth, Noemi; Gulyás, László; Legendi, Richard O.; Duijn, Paul; Sloot, Peter M. A.; Kampis, George

2013-09-01

This paper introduces three novel centrality measures based on the nodes' role in the operation of a joint task, i.e., their position in a criminal network value chain. For this, we consider networks where nodes have attributes describing their "capabilities" or "colors", i.e., the possible roles they may play in a value chain. A value chain here is understood as a series of tasks to be performed in a specific order, each requiring a specific capability. The first centrality notion measures how many value chain instances a given node participates in. The other two assess the costs of replacing a node in the value chain in case the given node is no longer available to perform the task. The first of them considers the direct distance (shortest path length) between the node in question and its nearest replacement, while the second evaluates the actual replacement process, assuming that preceding and following nodes in the network should each be able to find and contact the replacement. In this report, we demonstrate the properties of the new centrality measures using a few toy examples and compare them to classic centralities, such as betweenness, closeness and degree centrality. We also apply the new measures to randomly colored empirical networks. We find that the newly introduced centralities differ sufficiently from the classic measures, pointing towards different aspects of the network. Our results also pinpoint the difference between having a replacement node in the network and being able to find one. This is the reason why "introduction distance" often has a noticeable correlation with betweenness. Our studies show that projecting value chains over networks may significantly alter the nodes' perceived importance. These insights might have important implications for the way law enforcement or intelligence agencies look at the effectiveness of dark network disruption strategies over time.

Cluster sizes in a classical Lennard-Jones chain

NASA Astrophysics Data System (ADS)

Lee-Dadswell, G. R.; Barrett, Nicholas; Power, Michael

2017-09-01

The definitions of breaks and clusters in a one-dimensional chain in equilibrium are discussed. Analytical expressions are obtained for the expected cluster length, 〈K 〉 , as a function of temperature and pressure in a one-dimensional Lennard-Jones chain. These expressions are compared with results from molecular dynamics simulations. It is found that 〈K 〉 increases exponentially with β =1 /kBT and with pressure, P in agreement with previous results in the literature. A method is illustrated for using 〈K 〉(β ,P ) to generate a "phase diagram" for the Lennard-Jones chain. Some implications for the study of heat transport in Lennard-Jones chains are discussed.

Testing for context-dependence in a processing chain interaction among detritus-feeding aquatic insects

PubMed Central

DAUGHERTY, MATTHEW P.; JULIANO, STEVEN A.

2008-01-01

Scirtid beetles may benefit mosquitoes Ochlerotatus triseriatus (Say) by consuming whole leaves and leaving behind fine particles required by mosquito larvae. Such interactions based on the sequential use of a resource that occurs in multiple forms are known as processing chains.Models of processing chains predict that interactions can vary from commensal (0, +) to amensal (0, −), depending on how quickly resource is processed in the absence of consumers.The scirtid-O. triseriatus system was used to test the prediction derived from processing chain models that, as consumer-independent processing increases, scirtids benefit mosquitoes less. Consumer-independent processing rate was manipulated by using different leaf species that vary in decay rate, or by physically crushing a single leaf type to different degrees.Although scirtids increased the production of fine particles, the effects of scirtids on mosquitoes were weak and were not dependent on consumer-independent processing rate.In the leaf manipulation experiment, a correlation between scirtid feeding and consumer-independent processing was detected. Numerical simulations suggest that such a correlation may eliminate shifts from commensal to amensal at equilibrium; because mosquito populations are typically not at equilibrium, however, this correlation may not be important.There was evidence that mosquitoes affected scirtids negatively, which is inconsistent with the structure of processing chain interactions in models. Processing chain models need to incorporate more detail on the biology of scirtids and O. triseriatus, especially alternative mechanisms of interaction, if they are to describe scirtid-O. triseriatus dynamics accurately. PMID:19060960

Noise can speed convergence in Markov chains.

PubMed

Franzke, Brandon; Kosko, Bart

2011-10-01

A new theorem shows that noise can speed convergence to equilibrium in discrete finite-state Markov chains. The noise applies to the state density and helps the Markov chain explore improbable regions of the state space. The theorem ensures that a stochastic-resonance noise benefit exists for states that obey a vector-norm inequality. Such noise leads to faster convergence because the noise reduces the norm components. A corollary shows that a noise benefit still occurs if the system states obey an alternate norm inequality. This leads to a noise-benefit algorithm that requires knowledge of the steady state. An alternative blind algorithm uses only past state information to achieve a weaker noise benefit. Simulations illustrate the predicted noise benefits in three well-known Markov models. The first model is a two-parameter Ehrenfest diffusion model that shows how noise benefits can occur in the class of birth-death processes. The second model is a Wright-Fisher model of genotype drift in population genetics. The third model is a chemical reaction network of zeolite crystallization. A fourth simulation shows a convergence rate increase of 64% for states that satisfy the theorem and an increase of 53% for states that satisfy the corollary. A final simulation shows that even suboptimal noise can speed convergence if the noise applies over successive time cycles. Noise benefits tend to be sharpest in Markov models that do not converge quickly and that do not have strong absorbing states.

Brownian cluster dynamics with short range patchy interactions: Its application to polymers and step-growth polymerization

NASA Astrophysics Data System (ADS)

Prabhu, A.; Babu, S. B.; Dolado, J. S.; Gimel, J.-C.

2014-07-01

We present a novel simulation technique derived from Brownian cluster dynamics used so far to study the isotropic colloidal aggregation. It now implements the classical Kern-Frenkel potential to describe patchy interactions between particles. This technique gives access to static properties, dynamics and kinetics of the system, even far from the equilibrium. Particle thermal motions are modeled using billions of independent small random translations and rotations, constrained by the excluded volume and the connectivity. This algorithm, applied to a single polymer chain leads to correct static and dynamic properties, in the framework where hydrodynamic interactions are ignored. By varying patch angles, various local chain flexibilities can be obtained. We have used this new algorithm to model step-growth polymerization under various solvent qualities. The polymerization reaction is modeled by an irreversible aggregation between patches while an isotropic finite square-well potential is superimposed to mimic the solvent quality. In bad solvent conditions, a competition between a phase separation (due to the isotropic interaction) and polymerization (due to patches) occurs. Surprisingly, an arrested network with a very peculiar structure appears. It is made of strands and nodes. Strands gather few stretched chains that dip into entangled globular nodes. These nodes act as reticulation points between the strands. The system is kinetically driven and we observe a trapped arrested structure. That demonstrates one of the strengths of this new simulation technique. It can give valuable insights about mechanisms that could be involved in the formation of stranded gels.

A Theoretically Informed Model for the Rheology of Entangled Block Copolymer Nanocomposites

NASA Astrophysics Data System (ADS)

Su, Yongrui; Ramirez-Hernandez, Abelardo; Peters, Brandon; de Pablo, Juan J.

2014-03-01

The addition of nanoparticles to block copolymer systems has been shown to have important effects on their equilibrium structure and properties. Less is known about the non-equilibrium behavior of block polymer nanocomposites. A new particle-based, theoretically informed coarse-grained model for multicomponent nanocomposites is proposed to examine the effects of nanoparticles on the rheology of entangled block copolymer melts. Entanglements are treated at the two-molecule level, through slip-springs that couple the dynamics of neighboring pairs of chains. The inclusion of slip-springs changes the polymer dynamics from unentangled to entangled. The nanoparticles are functionalized with short polymer chains that can entangle with the copolymers. We study the nonlinear rheology of the resulting nanocomposites under shear flow with a dissipative particle dynamics (DPD) thermostat.

A decoy chain deployment method based on SDN and NFV against penetration attack

PubMed Central

Zhao, Qi; Zhang, Chuanhao

2017-01-01

Penetration attacks are one of the most serious network security threats. However, existing network defense technologies do not have the ability to entirely block the penetration behavior of intruders. Therefore, the network needs additional defenses. In this paper, a decoy chain deployment (DCD) method based on SDN+NFV is proposed to address this problem. This method considers about the security status of networks, and deploys decoy chains with the resource constraints. DCD changes the attack surface of the network and makes it difficult for intruders to discern the current state of the network. Simulation experiments and analyses show that DCD can effectively resist penetration attacks by increasing the time cost and complexity of a penetration attack. PMID:29216257

A decoy chain deployment method based on SDN and NFV against penetration attack.

PubMed

Zhao, Qi; Zhang, Chuanhao; Zhao, Zheng

2017-01-01

Penetration attacks are one of the most serious network security threats. However, existing network defense technologies do not have the ability to entirely block the penetration behavior of intruders. Therefore, the network needs additional defenses. In this paper, a decoy chain deployment (DCD) method based on SDN+NFV is proposed to address this problem. This method considers about the security status of networks, and deploys decoy chains with the resource constraints. DCD changes the attack surface of the network and makes it difficult for intruders to discern the current state of the network. Simulation experiments and analyses show that DCD can effectively resist penetration attacks by increasing the time cost and complexity of a penetration attack.

Non-equilibrium electrokinetic micromixer with 3D nanochannel networks.

PubMed

Choi, Eunpyo; Kwon, Kilsung; Lee, Seung Jun; Kim, Daejoong; Park, Jungyul

2015-04-21

We report an active micromixer which utilizes vortex generation due to non-equilibrium electrokinetics near the interface between a microchannnel and a nanochannel networks membrane (NCNM), constructed from geometrically controlled in situ self-assembled nanoparticles. A large interfacing area where it is possible to generate vortices can be realized, because nano-interstices between the assembled nanoparticles are intrinsically collective three-dimensional nanochannel networks, which may be compared to typical silicon-based 2D nanochannels. The proposed mixer shows a 2-fold shorter mixing time (~0.78 ms) and a 34-fold shorter mixing length (~7.86 μm) compared to conventional 2D nanochannels.

Using Nonlinear Stochastic Evolutionary Game Strategy to Model an Evolutionary Biological Network of Organ Carcinogenesis Under a Natural Selection Scheme

PubMed Central

Chen, Bor-Sen; Tsai, Kun-Wei; Li, Cheng-Wei

2015-01-01

Molecular biologists have long recognized carcinogenesis as an evolutionary process that involves natural selection. Cancer is driven by the somatic evolution of cell lineages. In this study, the evolution of somatic cancer cell lineages during carcinogenesis was modeled as an equilibrium point (ie, phenotype of attractor) shifting, the process of a nonlinear stochastic evolutionary biological network. This process is subject to intrinsic random fluctuations because of somatic genetic and epigenetic variations, as well as extrinsic disturbances because of carcinogens and stressors. In order to maintain the normal function (ie, phenotype) of an evolutionary biological network subjected to random intrinsic fluctuations and extrinsic disturbances, a network robustness scheme that incorporates natural selection needs to be developed. This can be accomplished by selecting certain genetic and epigenetic variations to modify the network structure to attenuate intrinsic fluctuations efficiently and to resist extrinsic disturbances in order to maintain the phenotype of the evolutionary biological network at an equilibrium point (attractor). However, during carcinogenesis, the remaining (or neutral) genetic and epigenetic variations accumulate, and the extrinsic disturbances become too large to maintain the normal phenotype at the desired equilibrium point for the nonlinear evolutionary biological network. Thus, the network is shifted to a cancer phenotype at a new equilibrium point that begins a new evolutionary process. In this study, the natural selection scheme of an evolutionary biological network of carcinogenesis was derived from a robust negative feedback scheme based on the nonlinear stochastic Nash game strategy. The evolvability and phenotypic robustness criteria of the evolutionary cancer network were also estimated by solving a Hamilton–Jacobi inequality – constrained optimization problem. The simulation revealed that the phenotypic shift of the lung cancer-associated cell network takes 54.5 years from a normal state to stage I cancer, 1.5 years from stage I to stage II cancer, and 2.5 years from stage II to stage III cancer, with a reasonable match for the statistical result of the average age of lung cancer. These results suggest that a robust negative feedback scheme, based on a stochastic evolutionary game strategy, plays a critical role in an evolutionary biological network of carcinogenesis under a natural selection scheme. PMID:26244004

Integrated forward and reverse supply chain: A tire case study.

PubMed

Pedram, Ali; Yusoff, Nukman Bin; Udoncy, Olugu Ezutah; Mahat, Abu Bakar; Pedram, Payam; Babalola, Ayo

2017-02-01

This paper attempts to integrate both a forward and reverse supply chain to design a closed-loop supply chain network (CLSC). The problem in the design of a CLSC network is uncertainty in demand, return products and the quality of return products. Scenario analyses are generated to overcome this uncertainty. In contrast to the existing supply chain network design models, a new application of a CLSC network was studied in this paper to reduce waste. A multi-product, multi-tier mixed integer linear model is developed for a CLSC network design. The main objective is to maximize profit and provide waste management decision support in order to minimize pollution. The result shows applicability of the model in the tire industry. The model determines the number and the locations of facilities and the material flows between these facilities. Copyright © 2016 Elsevier Ltd. All rights reserved.

High-Performance Nanocomposites Designed for Radiation Shielding in Space and an Application of GIS for Analyzing Nanopowder Dispersion in Polymer Matrixes

NASA Astrophysics Data System (ADS)

Auslander, Joseph Simcha

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Time-Resolved Magneto-Optical Imaging of Superconducting YBCO Thin Films in the High-Frequency AC Current Regime

NASA Astrophysics Data System (ADS)

Frey, Alexander

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Use of Remote Sensing to Identify Essential Habitat for Aeschynomene virginica (L.) BSP, a Threatened Tidal Freshwater Wetland Plant

NASA Astrophysics Data System (ADS)

Mountz, Elizabeth M.

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Silver-Polyimide Nanocomposite Films: Single-Stage Synthesis and Analysis of Metalized Partially-Fluorinated Polyimide BTDA/4-BDAF Prepared from Silver(I) Complexes

NASA Astrophysics Data System (ADS)

Abelard, Joshua Erold Robert

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

Multifunctional Polymer Synthesis and Incorporation of Gadolinium Compounds and Modified Tungsten Nanoparticles for Improvement of Radiation Shielding for use in Outer Space

NASA Astrophysics Data System (ADS)

Harbert, Emily Grace

We begin by defining the concept of `open' Markov processes, which are continuous-time Markov chains where probability can flow in and out through certain `boundary' states. We study open Markov processes which in the absence of such boundary flows admit equilibrium states satisfying detailed balance, meaning that the net flow of probability vanishes between all pairs of states. External couplings which fix the probabilities of boundary states can maintain such systems in non-equilibrium steady states in which non-zero probability currents flow. We show that these non-equilibrium steady states minimize a quadratic form which we call 'dissipation.' This is closely related to Prigogine's principle of minimum entropy production. We bound the rate of change of the entropy of a driven non-equilibrium steady state relative to the underlying equilibrium state in terms of the flow of probability through the boundary of the process. We then consider open Markov processes as morphisms in a symmetric monoidal category by splitting up their boundary states into certain sets of `inputs' and `outputs.' Composition corresponds to gluing the outputs of one such open Markov process onto the inputs of another so that the probability flowing out of the first process is equal to the probability flowing into the second. Tensoring in this category corresponds to placing two such systems side by side. We construct a `black-box' functor characterizing the behavior of an open Markov process in terms of the space of possible steady state probabilities and probability currents along the boundary. The fact that this is a functor means that the behavior of a composite open Markov process can be computed by composing the behaviors of the open Markov processes from which it is composed. We prove a similar black-boxing theorem for reaction networks whose dynamics are given by the non-linear rate equation. Along the way we describe a more general category of open dynamical systems where composition corresponds to gluing together open dynamical systems.

A mathematical/physics carbon emission reduction strategy for building supply chain network based on carbon tax policy

NASA Astrophysics Data System (ADS)

Li, Xueying; Peng, Ying; Zhang, Jing

2017-03-01

Under the background of a low carbon economy, this paper examines the impact of carbon tax policy on supply chain network emission reduction. The integer linear programming method is used to establish a supply chain network emission reduction such a model considers the cost of CO2 emissions, and analyses the impact of different carbon price on cost and carbon emissions in supply chains. The results show that the implementation of a carbon tax policy can reduce CO2 emissions in building supply chain, but the increase in carbon price does not produce a reduction effect, and may bring financial burden to the enterprise. This paper presents a reasonable carbon price range and provides decision makers with strategies towards realizing a low carbon building supply chain in an economical manner.

Model non-equilibrium molecular dynamics simulations of heat transfer from a hot gold surface to an alkylthiolate self-assembled monolayer.

PubMed

Zhang, Yue; Barnes, George L; Yan, Tianying; Hase, William L

2010-05-07

Model non-equilibrium molecular dynamics (MD) simulations are presented of heat transfer from a hot Au {111} substrate to an alkylthiolate self-assembled monolayer (H-SAM) to assist in obtaining an atomic-level understanding of experiments by Wang et al. (Z. Wang, J. A. Carter, A. Lagutchev, Y. K. Koh, N.-H. Seong, D. G. Cahill, and D. D. Dlott, Science, 2007, 317, 787). Different models are considered to determine how they affect the heat transfer dynamics. They include temperature equilibrated (TE) and temperature gradient (TG) thermostat models for the Au(s) surface, and soft and stiff S/Au(s) models for bonding of the S-atoms to the Au(s) surface. A detailed analysis of the non-equilibrium heat transfer at the heterogeneous interface is presented. There is a short time temperature gradient within the top layers of the Au(s) surface. The S-atoms heat rapidly, much faster than do the C-atoms in the alkylthiolate chains. A high thermal conductivity in the H-SAM, perpendicular to the interface, results in nearly identical temperatures for the CH(2) and CH(3) groups versus time. Thermal-induced disorder is analyzed for the Au(s) substrate, the S/Au(s) interface and the H-SAM. Before heat transfer occurs from the hot Au(s) substrate to the H-SAM, there is disorder at the S/Au(s) interface and within the alkylthiolate chains arising from heat-induced disorder near the surface of hot Au(s). The short-time rapid heating of the S-atoms enhances this disorder. The increasing disorder of H-SAM chains with time results from both disorder at the Au/S interface and heat transfer to the H-SAM chains.

Distinct Tensile Response of Model Semi-flexible Elastomer Networks

NASA Astrophysics Data System (ADS)

Aguilera-Mercado, Bernardo M.; Cohen, Claude; Escobedo, Fernando A.

2011-03-01

Through coarse-grained molecular modeling, we study how the elastic response strongly depends upon nanostructural heterogeneities in model networks made of semi-flexible chains exhibiting both regular and realistic connectivity. Idealized regular polymer networks have been shown to display a peculiar elastic response similar to that of super-tough natural materials (e.g., organic adhesives inside abalone shells). We investigate the impact of chain stiffness, and the effect of including tri-block copolymer chains, on the network's topology and elastic response. We find in some systems a dual tensile response: a liquid-like behavior at small deformations, and a distinct saw-tooth shaped stress-strain curve at moderate to large deformations. Additionally, stiffer regular networks exhibit a marked hysteresis over loading-unloading cycles that can be deleted by heating-cooling cycles or by performing deformations along different axes. Furthermore, small variations of chain stiffness may entirely change the nature of the network's tensile response from an entropic to an enthalpic elastic regime, and micro-phase separation of different blocks within elastomer networks may significantly enhance their mechanical strength. This work was supported by the American Chemical Society.

Specific non-monotonous interactions increase persistence of ecological networks.

PubMed

Yan, Chuan; Zhang, Zhibin

2014-03-22

The relationship between stability and biodiversity has long been debated in ecology due to opposing empirical observations and theoretical predictions. Species interaction strength is often assumed to be monotonically related to population density, but the effects on stability of ecological networks of non-monotonous interactions that change signs have not been investigated previously. We demonstrate that for four kinds of non-monotonous interactions, shifting signs to negative or neutral interactions at high population density increases persistence (a measure of stability) of ecological networks, while for the other two kinds of non-monotonous interactions shifting signs to positive interactions at high population density decreases persistence of networks. Our results reveal a novel mechanism of network stabilization caused by specific non-monotonous interaction types through either increasing stable equilibrium points or reducing unstable equilibrium points (or both). These specific non-monotonous interactions may be important in maintaining stable and complex ecological networks, as well as other networks such as genes, neurons, the internet and human societies.

Identifying protein complexes in PPI network using non-cooperative sequential game.

PubMed

Maulik, Ujjwal; Basu, Srinka; Ray, Sumanta

2017-08-21

Identifying protein complexes from protein-protein interaction (PPI) network is an important and challenging task in computational biology as it helps in better understanding of cellular mechanisms in various organisms. In this paper we propose a noncooperative sequential game based model for protein complex detection from PPI network. The key hypothesis is that protein complex formation is driven by mechanism that eventually optimizes the number of interactions within the complex leading to dense subgraph. The hypothesis is drawn from the observed network property named small world. The proposed multi-player game model translates the hypothesis into the game strategies. The Nash equilibrium of the game corresponds to a network partition where each protein either belong to a complex or form a singleton cluster. We further propose an algorithm to find the Nash equilibrium of the sequential game. The exhaustive experiment on synthetic benchmark and real life yeast networks evaluates the structural as well as biological significance of the network partitions.

Intermittent Fermi-Pasta-Ulam Dynamics at Equilibrium

NASA Astrophysics Data System (ADS)

Campbell, David; Danieli, Carlo; Flach, Sergej

The equilibrium value of an observable defines a manifold in the phase space of an ergodic and equipartitioned many-body syste. A typical trajectory pierces that manifold infinitely often as time goes to infinity. We use these piercings to measure both the relaxation time of the lowest frequency eigenmode of the Fermi-Pasta-Ulam chain, as well as the fluctuations of the subsequent dynamics in equilibrium. We show that previously obtained scaling laws for equipartition times are modified at low energy density due to an unexpected slowing down of the relaxation. The dynamics in equilibrium is characterized by a power-law distribution of excursion times far off equilibrium, with diverging variance. The long excursions arise from sticky dynamics close to regular orbits in the phase space. Our method is generalizable to large classes of many-body systems. The authors acknowledge financial support from IBS (Project Code IBS-R024-D1).

Identification of the NC1 domain of {alpha}3 chain as critical for {alpha}3{alpha}4{alpha}5 type IV collagen network assembly.

PubMed

LeBleu, Valerie; Sund, Malin; Sugimoto, Hikaru; Birrane, Gabriel; Kanasaki, Keizo; Finan, Elizabeth; Miller, Caroline A; Gattone, Vincent H; McLaughlin, Heather; Shield, Charles F; Kalluri, Raghu

2010-12-31

The network organization of type IV collagen consisting of α3, α4, and α5 chains in the glomerular basement membrane (GBM) is speculated to involve interactions of the triple helical and NC1 domain of individual α-chains, but in vivo evidence is lacking. To specifically address the contribution of the NC1 domain in the GBM collagen network organization, we generated a mouse with specific loss of α3NC1 domain while keeping the triple helical α3 chain intact by connecting it to the human α5NC1 domain. The absence of α3NC1 domain leads to the complete loss of the α4 chain. The α3 collagenous domain is incapable of incorporating the α5 chain, resulting in the impaired organization of the α3α4α5 chain-containing network. Although the α5 chain can assemble with the α1, α2, and α6 chains, such assembly is incapable of functionally replacing the α3α4α5 protomer. This novel approach to explore the assembly type IV collagen in vivo offers novel insights in the specific role of the NC1 domain in the assembly and function of GBM during health and disease.

Dynamics of a linear system coupled to a chain of light nonlinear oscillators analyzed through a continuous approximation

NASA Astrophysics Data System (ADS)

Charlemagne, S.; Ture Savadkoohi, A.; Lamarque, C.-H.

2018-07-01

The continuous approximation is used in this work to describe the dynamics of a nonlinear chain of light oscillators coupled to a linear main system. A general methodology is applied to an example where the chain has local nonlinear restoring forces. The slow invariant manifold is detected at fast time scale. At slow time scale, equilibrium and singular points are sought around this manifold in order to predict periodic regimes and strongly modulated responses of the system. Analytical predictions are in good accordance with numerical results and represent a potent tool for designing nonlinear chains for passive control purposes.

Plasmonic nanoparticle chain in a light field: a resonant optical sail.

PubMed

Albaladejo, Silvia; Sáenz, Juan José; Marqués, Manuel I

2011-11-09

Optical trapping and driving of small objects has become a topic of increasing interest in multidisciplinary sciences. We propose to use a chain made of metallic nanoparticles as a resonant light sail, attached by one end point to a transparent object and propelling it by the use of electromagnetic radiation. Driving forces exerted on the chain are theoretically studied as a function of radiation's wavelength and chain's alignments with respect to the direction of radiation. Interestingly, there is a window in the frequency spectrum in which null-torque equilibrium configuration, with minimum geometric cross section, corresponds to a maximum in the driving force.

Bias-dependent oscillatory electron transport of monatomic sulfur chains

NASA Astrophysics Data System (ADS)

Yu, Jing-Xin; Cheng, Yan; Sanvito, Stefano; Chen, Xiang-Rong

2012-03-01

The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium Green's function method. At zero bias, in contrast to the typical odd-even oscillations observed in most metallic chains, we find that the conductance oscillates with a period of four atoms. However, as the bias voltage is increased the current displays a two-atom periodicity. This emerges gradually, first for the longer chains and then, at voltages larger than 0.7 V, for lengths. The oscillatory behaviors are analyzed by the density of states and the energy-dependent and bias-dependent transmission coefficients.

Evolutionary Game Model Study of Construction Green Supply Chain Management under the Government Intervention

NASA Astrophysics Data System (ADS)

Xing, Yuanzhi; Deng, Xiaoyi

2017-11-01

The paper first has defined the concepts of green supply chain management and evolution game theory, and pointed out the characteristics of green supply chain management in construction. The main participants and key links of the construction green supply chain management are determined by constructing the organization framework. This paper established the evolutionary game model between construction enterprises and recycling enterprises for the green supply chain closed-loop structure. The waste recycling evolutionary stability equilibrium solution is obtained to explore the principle and effective scope of government policy intervention. This paper put forward the relevant countermeasures to the green supply chain management in construction recycling stage from the government point of view. The conclusion has reference value and guidance to the final product construction enterprises, recycling enterprises and the government during green supply chain.

Edge effects control helical wrapping of carbon nanotubes by polysaccharides

NASA Astrophysics Data System (ADS)

Liu, Yingzhe; Chipot, Christophe; Shao, Xueguang; Cai, Wensheng

2012-03-01

Carbon nanotubes (CNTs) wrapped by polysaccharide chains via noncovalent interactions have been shown to be soluble and dispersed in aqueous environments, and have several potential chemical and biomedical applications. The wrapping mechanism, in particular the role played by the end of the CNT, remains, however, unknown. In this work, a hybrid complex formed by an amylose (AMYL) chain and a single-walled carbon nanotube (SWNT) has been examined by means of atomistic molecular dynamics (MD) simulations to assess its propensity toward self-assembly, alongside its structural characteristics in water. To explore edge effects, the middle and end regions of the SWNT have been chosen as two initial wrapping sites, to which two relative orientations have been assigned, i.e. parallel and orthogonal. The present results prove that AMYL can wrap spontaneously around the tubular surface, starting from the end of the SWNT and driven by both favorable van der Waals attraction and hydrophobic interactions, and resulting in a perfectly compact, helical conformation stabilized by an interlaced hydrogen-bond network. Principal component analysis carried out over the MD trajectories reveals that stepwise burial of hydrophobic faces of pyranose rings controlled by hydrophobic interactions is a key step in the formation of the helix. Conversely, if wrapping proceeds from the middle of the SWNT, self-organization into a helical structure is not observed due to strong van der Waals attractions preventing the hydrophobic faces of the AMYL chain generating enough contacts with the tubular surface.Carbon nanotubes (CNTs) wrapped by polysaccharide chains via noncovalent interactions have been shown to be soluble and dispersed in aqueous environments, and have several potential chemical and biomedical applications. The wrapping mechanism, in particular the role played by the end of the CNT, remains, however, unknown. In this work, a hybrid complex formed by an amylose (AMYL) chain and a single-walled carbon nanotube (SWNT) has been examined by means of atomistic molecular dynamics (MD) simulations to assess its propensity toward self-assembly, alongside its structural characteristics in water. To explore edge effects, the middle and end regions of the SWNT have been chosen as two initial wrapping sites, to which two relative orientations have been assigned, i.e. parallel and orthogonal. The present results prove that AMYL can wrap spontaneously around the tubular surface, starting from the end of the SWNT and driven by both favorable van der Waals attraction and hydrophobic interactions, and resulting in a perfectly compact, helical conformation stabilized by an interlaced hydrogen-bond network. Principal component analysis carried out over the MD trajectories reveals that stepwise burial of hydrophobic faces of pyranose rings controlled by hydrophobic interactions is a key step in the formation of the helix. Conversely, if wrapping proceeds from the middle of the SWNT, self-organization into a helical structure is not observed due to strong van der Waals attractions preventing the hydrophobic faces of the AMYL chain generating enough contacts with the tubular surface. Electronic supplementary information (ESI) available: Table S1 shows the details of the systems for molecular dynamics simulations. Figure S1 shows time evolution of the distance RMSD over the heavy atoms of the AMYL chain with respect to the initial structure. The hydrogen-bond network including inter-residue and inter-turn hydrogen bonds monitored in the course of self-assembly is delineated in Figure S2. Figure S3 shows the equilibrium conformation of the initial right-handed AMYL chain wrapping the nanotube. See DOI: 10.1039/c2nr11979j

Coexistence and local μ-stability of multiple equilibrium points for memristive neural networks with nonmonotonic piecewise linear activation functions and unbounded time-varying delays.

PubMed

Nie, Xiaobing; Zheng, Wei Xing; Cao, Jinde

2016-12-01

In this paper, the coexistence and dynamical behaviors of multiple equilibrium points are discussed for a class of memristive neural networks (MNNs) with unbounded time-varying delays and nonmonotonic piecewise linear activation functions. By means of the fixed point theorem, nonsmooth analysis theory and rigorous mathematical analysis, it is proven that under some conditions, such n-neuron MNNs can have 5 n equilibrium points located in ℜ n , and 3 n of them are locally μ-stable. As a direct application, some criteria are also obtained on the multiple exponential stability, multiple power stability, multiple log-stability and multiple log-log-stability. All these results reveal that the addressed neural networks with activation functions introduced in this paper can generate greater storage capacity than the ones with Mexican-hat-type activation function. Numerical simulations are presented to substantiate the theoretical results. Copyright © 2016 Elsevier Ltd. All rights reserved.

Dynamic Analysis of a Reaction-Diffusion Rumor Propagation Model

NASA Astrophysics Data System (ADS)

Zhao, Hongyong; Zhu, Linhe

2016-06-01

The rapid development of the Internet, especially the emergence of the social networks, leads rumor propagation into a new media era. Rumor propagation in social networks has brought new challenges to network security and social stability. This paper, based on partial differential equations (PDEs), proposes a new SIS rumor propagation model by considering the effect of the communication between the different rumor infected users on rumor propagation. The stabilities of a nonrumor equilibrium point and a rumor-spreading equilibrium point are discussed by linearization technique and the upper and lower solutions method, and the existence of a traveling wave solution is established by the cross-iteration scheme accompanied by the technique of upper and lower solutions and Schauder’s fixed point theorem. Furthermore, we add the time delay to rumor propagation and deduce the conditions of Hopf bifurcation and stability switches for the rumor-spreading equilibrium point by taking the time delay as the bifurcation parameter. Finally, numerical simulations are performed to illustrate the theoretical results.

Supply chain planning classification

NASA Astrophysics Data System (ADS)

Hvolby, Hans-Henrik; Trienekens, Jacques; Bonde, Hans

2001-10-01

Industry experience a need to shift in focus from internal production planning towards planning in the supply network. In this respect customer oriented thinking becomes almost a common good amongst companies in the supply network. An increase in the use of information technology is needed to enable companies to better tune their production planning with customers and suppliers. Information technology opportunities and supply chain planning systems facilitate companies to monitor and control their supplier network. In spite if these developments, most links in today's supply chains make individual plans, because the real demand information is not available throughout the chain. The current systems and processes of the supply chains are not designed to meet the requirements now placed upon them. For long term relationships with suppliers and customers, an integrated decision-making process is needed in order to obtain a satisfactory result for all parties. Especially when customized production and short lead-time is in focus. An effective value chain makes inventory available and visible among the value chain members, minimizes response time and optimizes total inventory value held throughout the chain. In this paper a supply chain planning classification grid is presented based current manufacturing classifications and supply chain planning initiatives.

Qualitative analysis of Cohen-Grossberg neural networks with multiple delays

NASA Astrophysics Data System (ADS)

Ye, Hui; Michel, Anthony N.; Wang, Kaining

1995-03-01

It is well known that a class of artificial neural networks with symmetric interconnections and without transmission delays, known as Cohen-Grossberg neural networks, possesses global stability (i.e., all trajectories tend to some equilibrium). We demonstrate in the present paper that many of the qualitative properties of Cohen-Grossberg networks will not be affected by the introduction of sufficiently small delays. Specifically, we establish some bound conditions for the time delays under which a given Cohen-Grossberg network with multiple delays is globally stable and possesses the same asymptotically stable equilibria as the corresponding network without delays. An effective method of determining the asymptotic stability of an equilibrium of a Cohen-Grossberg network with multiple delays is also presented. The present results are motivated by some of the authors earlier work [Phys. Rev. E 50, 4206 (1994)] and by some of the work of Marcus and Westervelt [Phys. Rev. A 39, 347 (1989)]. These works address qualitative analyses of Hopfield neural networks with one time delay. The present work generalizes these results to Cohen-Grossberg neural networks with multiple time delays. Hopfield neural networks constitute special cases of Cohen-Grossberg neural networks.

Network-optimized congestion pricing : a parable, model and algorithm

DOT National Transportation Integrated Search

1995-05-31

This paper recites a parable, formulates a model and devises an algorithm for optimizing tolls on a road network. Such tolls induce an equilibrium traffic flow that is at once system-optimal and user-optimal. The parable introduces the network-wide c...

Making Supply Chains Resilient to Floods Using a Bayesian Network

NASA Astrophysics Data System (ADS)

Haraguchi, M.

2015-12-01

Natural hazards distress the global economy by disrupting the interconnected supply chain networks. Manufacturing companies have created cost-efficient supply chains by reducing inventories, streamlining logistics and limiting the number of suppliers. As a result, today's supply chains are profoundly susceptible to systemic risks. In Thailand, for example, the GDP growth rate declined by 76 % in 2011 due to prolonged flooding. Thailand incurred economic damage including the loss of USD 46.5 billion, approximately 70% of which was caused by major supply chain disruptions in the manufacturing sector. Similar problems occurred after the Great East Japan Earthquake and Tsunami in 2011, the Mississippi River floods and droughts during 2011 - 2013, and Hurricane Sandy in 2012. This study proposes a methodology for modeling supply chain disruptions using a Bayesian network analysis (BNA) to estimate expected values of countermeasures of floods, such as inventory management, supplier management and hard infrastructure management. We first performed a spatio-temporal correlation analysis between floods and extreme precipitation data for the last 100 years at a global scale. Then we used a BNA to create synthetic networks that include variables associated with the magnitude and duration of floods, major components of supply chains and market demands. We also included decision variables of countermeasures that would mitigate potential losses caused by supply chain disruptions. Finally, we conducted a cost-benefit analysis by estimating the expected values of these potential countermeasures while conducting a sensitivity analysis. The methodology was applied to supply chain disruptions caused by the 2011 Thailand floods. Our study demonstrates desirable typical data requirements for the analysis, such as anonymized supplier network data (i.e. critical dependencies, vulnerability information of suppliers) and sourcing data(i.e. locations of suppliers, and production rates and volume), and data from previous experiences (i.e. companies' risk mitigation strategy decisions).

A reaction-based paradigm to model reactive chemical transport in groundwater with general kinetic and equilibrium reactions.

PubMed

Zhang, Fan; Yeh, Gour-Tsyh; Parker, Jack C; Brooks, Scott C; Pace, Molly N; Kim, Young-Jin; Jardine, Philip M; Watson, David B

2007-06-16

This paper presents a reaction-based water quality transport model in subsurface flow systems. Transport of chemical species with a variety of chemical and physical processes is mathematically described by M partial differential equations (PDEs). Decomposition via Gauss-Jordan column reduction of the reaction network transforms M species reactive transport equations into two sets of equations: a set of thermodynamic equilibrium equations representing N(E) equilibrium reactions and a set of reactive transport equations of M-N(E) kinetic-variables involving no equilibrium reactions (a kinetic-variable is a linear combination of species). The elimination of equilibrium reactions from reactive transport equations allows robust and efficient numerical integration. The model solves the PDEs of kinetic-variables rather than individual chemical species, which reduces the number of reactive transport equations and simplifies the reaction terms in the equations. A variety of numerical methods are investigated for solving the coupled transport and reaction equations. Simulation comparisons with exact solutions were performed to verify numerical accuracy and assess the effectiveness of various numerical strategies to deal with different application circumstances. Two validation examples involving simulations of uranium transport in soil columns are presented to evaluate the ability of the model to simulate reactive transport with complex reaction networks involving both kinetic and equilibrium reactions.

Optimal design of supply chain network under uncertainty environment using hybrid analytical and simulation modeling approach

NASA Astrophysics Data System (ADS)

Chiadamrong, N.; Piyathanavong, V.

2017-12-01

Models that aim to optimize the design of supply chain networks have gained more interest in the supply chain literature. Mixed-integer linear programming and discrete-event simulation are widely used for such an optimization problem. We present a hybrid approach to support decisions for supply chain network design using a combination of analytical and discrete-event simulation models. The proposed approach is based on iterative procedures until the difference between subsequent solutions satisfies the pre-determined termination criteria. The effectiveness of proposed approach is illustrated by an example, which shows closer to optimal results with much faster solving time than the results obtained from the conventional simulation-based optimization model. The efficacy of this proposed hybrid approach is promising and can be applied as a powerful tool in designing a real supply chain network. It also provides the possibility to model and solve more realistic problems, which incorporate dynamism and uncertainty.

Generation of intervention strategy for a genetic regulatory network represented by a family of Markov Chains.

PubMed

Berlow, Noah; Pal, Ranadip

2011-01-01

Genetic Regulatory Networks (GRNs) are frequently modeled as Markov Chains providing the transition probabilities of moving from one state of the network to another. The inverse problem of inference of the Markov Chain from noisy and limited experimental data is an ill posed problem and often generates multiple model possibilities instead of a unique one. In this article, we address the issue of intervention in a genetic regulatory network represented by a family of Markov Chains. The purpose of intervention is to alter the steady state probability distribution of the GRN as the steady states are considered to be representative of the phenotypes. We consider robust stationary control policies with best expected behavior. The extreme computational complexity involved in search of robust stationary control policies is mitigated by using a sequential approach to control policy generation and utilizing computationally efficient techniques for updating the stationary probability distribution of a Markov chain following a rank one perturbation.

Local excitation-inhibition ratio for synfire chain propagation in feed-forward neuronal networks

NASA Astrophysics Data System (ADS)

Guo, Xinmeng; Yu, Haitao; Wang, Jiang; Liu, Jing; Cao, Yibin; Deng, Bin

2017-09-01

A leading hypothesis holds that spiking activity propagates along neuronal sub-populations which are connected in a feed-forward manner, and the propagation efficiency would be affected by the dynamics of sub-populations. In this paper, how the interaction between local excitation and inhibition effects on synfire chain propagation in feed-forward network (FFN) is investigated. The simulation results show that there is an appropriate excitation-inhibition (EI) ratio maximizing the performance of synfire chain propagation. The optimal EI ratio can significantly enhance the selectivity of FFN to synchronous signals, which thereby increases the stability to background noise. Moreover, the effect of network topology on synfire chain propagation is also investigated. It is found that synfire chain propagation can be maximized by an optimal interlayer linking probability. We also find that external noise is detrimental to synchrony propagation by inducing spiking jitter. The results presented in this paper may provide insights into the effects of network dynamics on neuronal computations.

Aligning incentives in supply chains.

PubMed

Narayanan, V G; Raman, Ananth

2004-11-01

Most companies don't worry about the behavior of their supply chain partners. Instead, they expect the supply chain to work efficiently without interference, as if guided by Adam Smith's famed invisible hand. In their study of more than 50 supply networks, V.G. Narayanan and Ananth Raman found that companies often looked out for their own interests and ignored those of their network partners. Consequently, supply chains performed poorly. Those results aren't shocking when you consider that supply chains extend across several functions and many companies, each with its own priorities and goals. Yet all those functions and firms must pull in the same direction for a chain to deliver goods and services to consumers quickly and cost-effectively. According to the authors, a supply chain works well only if the risks, costs, and rewards of doing business are distributed fairly across the network. In fact, misaligned incentives are often the cause of excess inventory, stock-outs, incorrect forecasts, inadequate sales efforts, and even poor customer service. The fates of all supply chain partners are interlinked: If the firms work together to serve consumers, they will all win. However, they can do that only if incentives are aligned. Companies must acknowledge that the problem of incentive misalignment exists and then determine its root cause and align or redesign incentives. They can improve alignment by, for instance, adopting revenue-sharing contracts, using technology to track previously hidden information, or working with intermediaries to build trust among network partners. It's also important to periodically reassess incentives, because even top-performing networks find that changes in technology or business conditions alter the alignment of incentives.

Sparse networks of directly coupled, polymorphic, and functional side chains in allosteric proteins.

PubMed

Soltan Ghoraie, Laleh; Burkowski, Forbes; Zhu, Mu

2015-03-01

Recent studies have highlighted the role of coupled side-chain fluctuations alone in the allosteric behavior of proteins. Moreover, examination of X-ray crystallography data has recently revealed new information about the prevalence of alternate side-chain conformations (conformational polymorphism), and attempts have been made to uncover the hidden alternate conformations from X-ray data. Hence, new computational approaches are required that consider the polymorphic nature of the side chains, and incorporate the effects of this phenomenon in the study of information transmission and functional interactions of residues in a molecule. These studies can provide a more accurate understanding of the allosteric behavior. In this article, we first present a novel approach to generate an ensemble of conformations and an efficient computational method to extract direct couplings of side chains in allosteric proteins, and provide sparse network representations of the couplings. We take the side-chain conformational polymorphism into account, and show that by studying the intrinsic dynamics of an inactive structure, we are able to construct a network of functionally crucial residues. Second, we show that the proposed method is capable of providing a magnified view of the coupled and conformationally polymorphic residues. This model reveals couplings between the alternate conformations of a coupled residue pair. To the best of our knowledge, this is the first computational method for extracting networks of side chains' alternate conformations. Such networks help in providing a detailed image of side-chain dynamics in functionally important and conformationally polymorphic sites, such as binding and/or allosteric sites. © 2014 Wiley Periodicals, Inc.

Low-temperature transport in out-of-equilibrium XXZ chains

NASA Astrophysics Data System (ADS)

Bertini, Bruno; Piroli, Lorenzo

2018-03-01

We study the low-temperature transport properties of out-of-equilibrium XXZ spin-1/2 chains. We consider the protocol where two semi-infinite chains are prepared in two thermal states at small but different temperatures and suddenly joined together. We focus on the qualitative and quantitative features of the profiles of local observables, which at large times t and distances x from the junction become functions of the ratio \\zeta=x/t . By means of the generalized hydrodynamic equations, we analyse the rich phenomenology arising by considering different regimes of the phase diagram. In the gapped phases, variations of the profiles are found to be exponentially small in the temperatures, but described by non-trivial functions of ζ. We provide analytical formulae for the latter, which give accurate results also for small but finite temperatures. In the gapless regime, we show how the three-step conformal predictions for the profiles of energy density and energy current are naturally recovered from the hydrodynamic equations. Moreover, we also recover the recent non-linear Luttinger liquid predictions for low-temperature transport: universal peaks of width \

Interfacial thermal transport with strong system-bath coupling: A phonon delocalization effect

NASA Astrophysics Data System (ADS)

He, Dahai; Thingna, Juzar; Cao, Jianshu

2018-05-01

We study the effect of system-bath coupling strength on quantum thermal transport through the interface of two weakly coupled anharmonic molecular chains by using a quantum self-consistent phonon approach. The approach inherently assumes that the two segments (anharmonic molecular chains) are approximately in local thermal equilibrium with respect to the baths that they are connected to and transforms the strongly anharmonic system into an effective harmonic one with a temperature-dependent transmission. Despite the approximations, the approach is ideal for our setup, wherein the weak interfacial coupling guarantees an approximate local thermal equilibrium of each segment and short chain length (less than the phonon mean-free path) ensues from the effective harmonic approximation. Remarkably, the heat current shows a resonant to bi-resonant transition due to the variations in the interfacial coupling and temperature, which is attributed to the delocalization of phonon modes. Delocalization occurs only in the strong system-bath coupling regime and we utilize it to model a thermal rectifier whose ratio can be nonmonotonically tuned not only with the intrinsic system parameters but also with the external temperature.

Modeling, analysis, and simulation of the co-development of road networks and vehicle ownership

NASA Astrophysics Data System (ADS)

Xu, Mingtao; Ye, Zhirui; Shan, Xiaofeng

2016-01-01

A two-dimensional logistic model is proposed to describe the co-development of road networks and vehicle ownership. The endogenous interaction between road networks and vehicle ownership and how natural market forces and policies transformed into their co-development are considered jointly in this model. If the involved parameters satisfy a certain condition, the proposed model can arrive at a steady equilibrium level and the final development scale will be within the maximum capacity of an urban traffic system; otherwise, the co-development process will be unstable and even manifest chaotic behavior. Then sensitivity tests are developed to determine the proper values for a series of parameters in this model. Finally, a case study, using Beijing City as an example, is conducted to explore the applicability of the proposed model to the real condition. Results demonstrate that the proposed model can effectively simulate the co-development of road network and vehicle ownership for Beijing City. Furthermore, we can obtain that their development process will arrive at a stable equilibrium level in the years 2040 and 2045 respectively, and the equilibrium values are within the maximum capacity.

A Statistical Test of Walrasian Equilibrium by Means of Complex Networks Theory

NASA Astrophysics Data System (ADS)

Bargigli, Leonardo; Viaggiu, Stefano; Lionetto, Andrea

2016-10-01

We represent an exchange economy in terms of statistical ensembles for complex networks by introducing the concept of market configuration. This is defined as a sequence of nonnegative discrete random variables {w_{ij}} describing the flow of a given commodity from agent i to agent j. This sequence can be arranged in a nonnegative matrix W which we can regard as the representation of a weighted and directed network or digraph G. Our main result consists in showing that general equilibrium theory imposes highly restrictive conditions upon market configurations, which are in most cases not fulfilled by real markets. An explicit example with reference to the e-MID interbank credit market is provided.

Entanglement distribution in star network based on spin chain in diamond

NASA Astrophysics Data System (ADS)

Zhu, Yuan-Ming; Ma, Lei

2018-06-01

After star network of spins was proposed, generating entanglement directly through spin interactions between distant parties became possible. We propose an architecture which involves coupled spin chains based on nitrogen-vacancy centers and nitrogen defect spins to expand star network. The numerical analysis shows that the maximally achievable entanglement Em exponentially decays with the length of spin chains M and spin noise. The entanglement capability of this configuration under the effect of disorder and spin loss is also studied. Moreover, it is shown that with this kind of architecture, star network of spins is feasible in measurement of magnetic-field gradient.

Stability and Bifurcation Analysis of a Three-Species Food Chain Model with Delay

NASA Astrophysics Data System (ADS)

Pal, Nikhil; Samanta, Sudip; Biswas, Santanu; Alquran, Marwan; Al-Khaled, Kamel; Chattopadhyay, Joydev

In the present paper, we study the effect of gestation delay on a tri-trophic food chain model with Holling type-II functional response. The essential mathematical features of the proposed model are analyzed with the help of equilibrium analysis, stability analysis, and bifurcation theory. Considering time-delay as the bifurcation parameter, the Hopf-bifurcation analysis is carried out around the coexisting equilibrium. The direction of Hopf-bifurcation and the stability of the bifurcating periodic solutions are determined by applying the normal form theory and center manifold theorem. We observe that if the magnitude of the delay is increased, the system loses stability and shows limit cycle oscillations through Hopf-bifurcation. The system also shows the chaotic dynamics via period-doubling bifurcation for further enhancement of time-delay. Our analytical findings are illustrated through numerical simulations.

Topological structure and mechanics of glassy polymer networks.

PubMed

Elder, Robert M; Sirk, Timothy W

2017-11-22

The influence of chain-level network architecture (i.e., topology) on mechanics was explored for unentangled polymer networks using a blend of coarse-grained molecular simulations and graph-theoretic concepts. A simple extension of the Watts-Strogatz model is proposed to control the graph properties of the network such that the corresponding physical properties can be studied with simulations. The architecture of polymer networks assembled with a dynamic curing approach were compared with the extended Watts-Strogatz model, and found to agree surprisingly well. The final cured structures of the dynamically-assembled networks were nearly an intermediate between lattice and random connections due to restrictions imposed by the finite length of the chains. Further, the uni-axial stress response, character of the bond breaking, and non-affine displacements of fully-cured glassy networks were analyzed as a function of the degree of disorder in the network architecture. It is shown that the architecture strongly affects the network stability, flow stress, onset of bond breaking, and ultimate stress while leaving the modulus and yield point nearly unchanged. The results show that internal restrictions imposed by the network architecture alter the chain-level response through changes to the crosslink dynamics in the flow regime and through the degree of coordinated chain failure at the ultimate stress. The properties considered here are shown to be sensitive to even incremental changes to the architecture and, therefore, the overall network architecture, beyond simple defects, is predicted to be a meaningful physical parameter in the mechanics of glassy polymer networks.

Perspective: Maximum caliber is a general variational principle for dynamical systems

NASA Astrophysics Data System (ADS)

Dixit, Purushottam D.; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A.

2018-01-01

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics—such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production—are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Perspective: Maximum caliber is a general variational principle for dynamical systems.

PubMed

Dixit, Purushottam D; Wagoner, Jason; Weistuch, Corey; Pressé, Steve; Ghosh, Kingshuk; Dill, Ken A

2018-01-07

We review here Maximum Caliber (Max Cal), a general variational principle for inferring distributions of paths in dynamical processes and networks. Max Cal is to dynamical trajectories what the principle of maximum entropy is to equilibrium states or stationary populations. In Max Cal, you maximize a path entropy over all possible pathways, subject to dynamical constraints, in order to predict relative path weights. Many well-known relationships of non-equilibrium statistical physics-such as the Green-Kubo fluctuation-dissipation relations, Onsager's reciprocal relations, and Prigogine's minimum entropy production-are limited to near-equilibrium processes. Max Cal is more general. While it can readily derive these results under those limits, Max Cal is also applicable far from equilibrium. We give examples of Max Cal as a method of inference about trajectory distributions from limited data, finding reaction coordinates in bio-molecular simulations, and modeling the complex dynamics of non-thermal systems such as gene regulatory networks or the collective firing of neurons. We also survey its basis in principle and some limitations.

Gel Permeation Chromatography Characterization of the Chain Length Distributions in Thiol-Acrylate Photopolymer Networks

PubMed Central

Rydholm, Amber E.; Held, Nicole L.; Bowman, Christopher N.; Anseth, Kristi S.

2008-01-01

Crosslinked, degradable networks formed from the photopolymerization of thiol and acrylate monomers are explored as potential biomaterials. The degradation behavior and material properties of these networks are influenced by the molecular weight of the nondegradable thiol-polyacrylate backbone chains that form during photopolymerization. Here, gel permeation chromatography was used to characterize the thiol-polyacrylate backbone chain lengths in degraded thiol-acrylate networks. Increasing thiol functionality from 1 to 4 increased the backbone molecular weight (M̄w = 2.3 ± 0.07 × 104 Da for monothiol and 3.6 ± 0.1 × 104 Da for tetrathiol networks). Decreasing thiol functional group concentration from 30 to 10 mol% also increased the backbone lengths (M̄w = 7.3 ± 1.1 × 104 Da for the networks containing 10 mol% thiol groups as compared to 3.6 ± 0.1 × 104 Da for 30 mol% thiol). Finally, the backbone chain lengths were probed at various stages of degradation and an increase in backbone molecular weight was observed as mass loss progressed from 10 to 70%. PMID:19079733

Equilibrium & Nonequilibrium Fluctuation Effects in Biopolymer Networks

NASA Astrophysics Data System (ADS)

Kachan, Devin Michael

Fluctuation-induced interactions are an important organizing principle in a variety of soft matter systems. In this dissertation, I explore the role of both thermal and active fluctuations within cross-linked polymer networks. The systems I study are in large part inspired by the amazing physics found within the cytoskeleton of eukaryotic cells. I first predict and verify the existence of a thermal Casimir force between cross-linkers bound to a semi-flexible polymer. The calculation is complicated by the appearance of second order derivatives in the bending Hamiltonian for such polymers, which requires a careful evaluation of the the path integral formulation of the partition function in order to arrive at the physically correct continuum limit and properly address ultraviolet divergences. I find that cross linkers interact along a filament with an attractive logarithmic potential proportional to thermal energy. The proportionality constant depends on whether and how the cross linkers constrain the relative angle between the two filaments to which they are bound. The interaction has important implications for the synthesis of biopolymer bundles within cells. I model the cross-linkers as existing in two phases: bound to the bundle and free in solution. When the cross-linkers are bound, they behave as a one-dimensional gas of particles interacting with the Casimir force, while the free phase is a simple ideal gas. Demanding equilibrium between the two phases, I find a discontinuous transition between a sparsely and a densely bound bundle. This discontinuous condensation transition induced by the long-ranged nature of the Casimir interaction allows for a similarly abrupt structural transition in semiflexible filament networks between a low cross linker density isotropic phase and a higher cross link density bundle network. This work is supported by the results of finite element Brownian dynamics simulations of semiflexible filaments and transient cross-linkers. I speculate that cells take advantage of this equilibrium effect by tuning near the transition point, where small changes in free cross-linker density will affect large structural rearrangements between free filament networks and networks of bundles. Cells are naturally found far from equilibrium, where the active influx of energy from ATP consumption controls the dynamics. Motor proteins actively generate forces within biopolymer networks, and one may ask how these differ from the random stresses characteristic of equilibrium fluctuations. Besides the trivial observation that the magnitude is independent of temperature, I find that the processive nature of the motors creates a temporally correlated, or colored, noise spectrum. I model the network with a nonlinear scalar elastic theory in the presence of active driving, and study the long distance and large scale properties of the system with renormalization group techniques. I find that there is a new critical point associated with diverging correlation time, and that the colored noise produces novel frequency dependence in the renormalized transport coefficients. Finally, I study marginally elastic solids which have vanishing shear modulus due to the presence of soft modes, modes with zero deformation cost. Although network coordination is a useful metric for determining the mechanical response of random spring networks in mechanical equilibrium, it is insufficient for describing networks under external stress. In particular, under-constrained networks which are fluid-like at zero load will dynamically stiffen at a critical strain, as observed in numerical simulations and experimentally in many biopolymer networks. Drawing upon analogies to the stress induced unjamming of emulsions, I develop a kinetic theory to explain the rigidity transition in spring and filament networks. Describing the dynamic evolution of non-affine deformation via a simple mechanistic picture, I recover the emergent nonlinear strain-stiffening behavior and compare this behavior to the yield stress flow seen in soft glassy fluids. I extend this theory to account for coordination number inhomogeneities and predict a breakdown of universal scaling near the critical point at sufficiently high disorder, and discuss the utility for this type of model in describing biopolymer networks.

Why are so many networks disassortative?

NASA Astrophysics Data System (ADS)

Johnson, Samuel; Torres, Joaquín J.; Marro, J.; Muñoz, Miguel A.

2011-03-01

A wide range of empirical networks—whether biological, technological, information-related or linguistic—generically exhibit important degree-degree anticorrelations (i.e., they are disassortative), the only exceptions being social ones, which tend to be positively correlated (assortative). Using an information-theory approach, we show that the equilibrium state of highly heterogeneous (scale-free) random networks is disassortative. This not only gives a parsimonious explanation to a long-standing question, but also provides a neutral model against which to compare experimental data and ascertain whether a given system is being driven from equilibrium by correlating mechanisms.

On the degelation of networks – Case of the radiochemical degradation of methyl methacrylate – ethylene glycol dimethacrylate copolymers

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

Richaud, Emmanuel; Gilormini, Pierre; Verdu, Jacques

2016-05-18

Methyl methacrylate networks were synthetized and submitted to radiochemical degradation. Ageing was monitored by means of sol-gel analysis and glass transition temperature measurements. Networks were shown to undergo exclusively chain scission process leading to the degelation of network. The critical conversion degree corresponding to degelation (loss of all elastically active chains) is discussed regarding a statistical theory.

Optimal control strategy for a novel computer virus propagation model on scale-free networks

NASA Astrophysics Data System (ADS)

Zhang, Chunming; Huang, Haitao

2016-06-01

This paper aims to study the combined impact of reinstalling system and network topology on the spread of computer viruses over the Internet. Based on scale-free network, this paper proposes a novel computer viruses propagation model-SLBOSmodel. A systematic analysis of this new model shows that the virus-free equilibrium is globally asymptotically stable when its spreading threshold is less than one; nevertheless, it is proved that the viral equilibrium is permanent if the spreading threshold is greater than one. Then, the impacts of different model parameters on spreading threshold are analyzed. Next, an optimally controlled SLBOS epidemic model on complex networks is also studied. We prove that there is an optimal control existing for the control problem. Some numerical simulations are finally given to illustrate the main results.

Interdependent Network Recovery Games.

PubMed

Smith, Andrew M; González, Andrés D; Dueñas-Osorio, Leonardo; D'Souza, Raissa M

2017-10-30

Recovery of interdependent infrastructure networks in the presence of catastrophic failure is crucial to the economy and welfare of society. Recently, centralized methods have been developed to address optimal resource allocation in postdisaster recovery scenarios of interdependent infrastructure systems that minimize total cost. In real-world systems, however, multiple independent, possibly noncooperative, utility network controllers are responsible for making recovery decisions, resulting in suboptimal decentralized processes. With the goal of minimizing recovery cost, a best-case decentralized model allows controllers to develop a full recovery plan and negotiate until all parties are satisfied (an equilibrium is reached). Such a model is computationally intensive for planning and negotiating, and time is a crucial resource in postdisaster recovery scenarios. Furthermore, in this work, we prove this best-case decentralized negotiation process could continue indefinitely under certain conditions. Accounting for network controllers' urgency in repairing their system, we propose an ad hoc sequential game-theoretic model of interdependent infrastructure network recovery represented as a discrete time noncooperative game between network controllers that is guaranteed to converge to an equilibrium. We further reduce the computation time needed to find a solution by applying a best-response heuristic and prove bounds on ε-Nash equilibrium, where ε depends on problem inputs. We compare best-case and ad hoc models on an empirical interdependent infrastructure network in the presence of simulated earthquakes to demonstrate the extent of the tradeoff between optimality and computational efficiency. Our method provides a foundation for modeling sociotechnical systems in a way that mirrors restoration processes in practice. © 2017 Society for Risk Analysis.

Irreversible Local Markov Chains with Rapid Convergence towards Equilibrium.

PubMed

Kapfer, Sebastian C; Krauth, Werner

2017-12-15

We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heat bath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric SEP (TASEP), and by a faster variant (lifted TASEP) that we propose here. We discuss how our irreversible hard-sphere Markov chains generalize to arbitrary repulsive pair interactions and carry over to higher dimensions through the concept of lifted Markov chains and the recently introduced factorized Metropolis acceptance rule.

Irreversible Local Markov Chains with Rapid Convergence towards Equilibrium

NASA Astrophysics Data System (ADS)

Kapfer, Sebastian C.; Krauth, Werner

2017-12-01

We study the continuous one-dimensional hard-sphere model and present irreversible local Markov chains that mix on faster time scales than the reversible heat bath or Metropolis algorithms. The mixing time scales appear to fall into two distinct universality classes, both faster than for reversible local Markov chains. The event-chain algorithm, the infinitesimal limit of one of these Markov chains, belongs to the class presenting the fastest decay. For the lattice-gas limit of the hard-sphere model, reversible local Markov chains correspond to the symmetric simple exclusion process (SEP) with periodic boundary conditions. The two universality classes for irreversible Markov chains are realized by the totally asymmetric SEP (TASEP), and by a faster variant (lifted TASEP) that we propose here. We discuss how our irreversible hard-sphere Markov chains generalize to arbitrary repulsive pair interactions and carry over to higher dimensions through the concept of lifted Markov chains and the recently introduced factorized Metropolis acceptance rule.

Energy thresholds of discrete breathers in thermal equilibrium and relaxation processes.

PubMed

Ming, Yi; Ling, Dong-Bo; Li, Hui-Min; Ding, Ze-Jun

2017-06-01

So far, only the energy thresholds of single discrete breathers in nonlinear Hamiltonian systems have been analytically obtained. In this work, the energy thresholds of discrete breathers in thermal equilibrium and the energy thresholds of long-lived discrete breathers which can remain after a long time relaxation are analytically estimated for nonlinear chains. These energy thresholds are size dependent. The energy thresholds of discrete breathers in thermal equilibrium are the same as the previous analytical results for single discrete breathers. The energy thresholds of long-lived discrete breathers in relaxation processes are different from the previous results for single discrete breathers but agree well with the published numerical results known to us. Because real systems are either in thermal equilibrium or in relaxation processes, the obtained results could be important for experimental detection of discrete breathers.

Are equilibrium multichannel networks predictable? The case of the regulated Indus River, Pakistan

NASA Astrophysics Data System (ADS)

Carling, P. A.; Trieu, H.; Hornby, D. D.; Huang, He Qing; Darby, S. E.; Sear, D. A.; Hutton, C.; Hill, C.; Ali, Z.; Ahmed, A.; Iqbal, I.; Hussain, Z.

2018-02-01

Arguably, the current planform behaviour of the Indus River is broadly predictable. Between Chashma and Taunsa, Pakistan, the Indus is a 264-km-long multiple-channel reach. Remote sensing imagery, encompassing major floods in 2007 and 2010, shows that the Indus has a minimum of two and a maximum of nine channels, with on average four active channels during the dry season and five during the annual monsoon. Thus, the network structure, if not detailed planform, remains stable even for the record 2010 flood (27,100 m3 s- 1; recurrence interval > 100 years). Bankline recession is negligible for discharges less than a peak annual discharge of 6000 m3 s- 1 ( 80% of mean annual flood). The Maximum Flow Efficiency (MFE) principle demonstrates that the channel network is insensitive to the monsoon floods, which typically peak at 13,200 m3 s- 1. Rather, the network is in near-equilibrium with the mean annual flood (7530 m3 s- 1). The MFE principle indicates that stable networks have three to four channels, thus the observed stability in the number of active channels accords with the presence of a near-equilibrium reach-scale channel network. Insensitivity to the annual hydrological cycle demonstrates that the timescale for network adjustment is much longer than the timescale of the monsoon hydrograph, with the annual excess water being stored on floodplains rather than being conveyed in an enlarged channel network. The analysis explains the lack of significant channel adjustment following the largest flood in 40 years and the extensive Indus flooding experienced on an annual basis, with its substantial impacts on the populace and agricultural production.

Green Suppliers Network Supply Chain Commitment Form

EPA Pesticide Factsheets

Online form to show your company desires to be a Green Suppliers Network supply chain. Expresses an intent to: commit to engage at least five suppliers to complete an assessment process within a 12-month period and more.

A Game Theoretic Approach for Balancing Energy Consumption in Clustered Wireless Sensor Networks.

PubMed

Yang, Liu; Lu, Yinzhi; Xiong, Lian; Tao, Yang; Zhong, Yuanchang

2017-11-17

Clustering is an effective topology control method in wireless sensor networks (WSNs), since it can enhance the network lifetime and scalability. To prolong the network lifetime in clustered WSNs, an efficient cluster head (CH) optimization policy is essential to distribute the energy among sensor nodes. Recently, game theory has been introduced to model clustering. Each sensor node is considered as a rational and selfish player which will play a clustering game with an equilibrium strategy. Then it decides whether to act as the CH according to this strategy for a tradeoff between providing required services and energy conservation. However, how to get the equilibrium strategy while maximizing the payoff of sensor nodes has rarely been addressed to date. In this paper, we present a game theoretic approach for balancing energy consumption in clustered WSNs. With our novel payoff function, realistic sensor behaviors can be captured well. The energy heterogeneity of nodes is considered by incorporating a penalty mechanism in the payoff function, so the nodes with more energy will compete for CHs more actively. We have obtained the Nash equilibrium (NE) strategy of the clustering game through convex optimization. Specifically, each sensor node can achieve its own maximal payoff when it makes the decision according to this strategy. Through plenty of simulations, our proposed game theoretic clustering is proved to have a good energy balancing performance and consequently the network lifetime is greatly enhanced.

A mixed SIR-SIS model to contain a virus spreading through networks with two degrees

NASA Astrophysics Data System (ADS)

Essouifi, Mohamed; Achahbar, Abdelfattah

Due to the fact that the “nodes” and “links” of real networks are heterogeneous, to model computer viruses prevalence throughout the Internet, we borrow the idea of the reduced scale free network which was introduced recently. The purpose of this paper is to extend the previous deterministic two subchains of Susceptible-Infected-Susceptible (SIS) model into a mixed Susceptible-Infected-Recovered and Susceptible-Infected-Susceptible (SIR-SIS) model to contain the computer virus spreading over networks with two degrees. Moreover, we develop its stochastic counterpart. Due to the high protection and security taken for hubs class, we suggest to treat it by using SIR epidemic model rather than the SIS one. The analytical study reveals that the proposed model admits a stable viral equilibrium. Thus, it is shown numerically that the mean dynamic behavior of the stochastic model is in agreement with the deterministic one. Unlike the infection densities i2 and i which both tend to a viral equilibrium for both approaches as in the previous study, i1 tends to the virus-free equilibrium. Furthermore, since a proportion of infectives are recovered, the global infection density i is minimized. Therefore, the permanent presence of viruses in the network due to the lower-degree nodes class. Many suggestions are put forward for containing viruses propagation and minimizing their damages.

Comparative study of the molecularly imprinted polymers prepared by reversible addition-fragmentation chain transfer "bulk" polymerization and traditional radical "bulk" polymerization.

PubMed

Ma, Yue; Pan, Guoqing; Zhang, Ying; Guo, Xianzhi; Zhang, Huiqi

2013-05-01

Bisphenol A (BPA) and propranolol-imprinted polymers have been prepared via both reversible addition-fragmentation chain transfer "bulk" polymerization (RAFTBP) and traditional radical "bulk" polymerization (TRBP) under similar reaction conditions, and their equilibrium binding properties were compared in detail for the first time. The chemical compositions, specific surface areas, equilibrium bindings, and selectivity of the obtained molecularly imprinted polymers (MIPs) were systematically characterized. The experimental results showed that the MIPs with molecular imprinting effects and quite fast binding kinetics could be readily prepared via RAFTBP, but they did not show improved template binding properties in comparison with those prepared via TRBP, which is in sharp contrast to many previous reports. This could be attributed to the heavily interrupted equilibrium between the dormant species and active radicals in the RAFT mechanism because of the occurrence of fast gelation during RAFTBP. The findings presented here strongly demonstrates that the application of controlled radical polymerizations (CRPs) in molecular imprinting does not always benefit the binding properties of the resultant MIPs, which is of significant importance for the rational use of CRPs in generating MIPs with improved properties. Copyright © 2013 John Wiley & Sons, Ltd.

On extinction time of a generalized endemic chain-binomial model.

PubMed

Aydogmus, Ozgur

2016-09-01

We considered a chain-binomial epidemic model not conferring immunity after infection. Mean field dynamics of the model has been analyzed and conditions for the existence of a stable endemic equilibrium are determined. The behavior of the chain-binomial process is probabilistically linked to the mean field equation. As a result of this link, we were able to show that the mean extinction time of the epidemic increases at least exponentially as the population size grows. We also present simulation results for the process to validate our analytical findings. Copyright © 2016 Elsevier Inc. All rights reserved.

Computer Simulations of Bottlebrush Melts and Soft Networks

NASA Astrophysics Data System (ADS)

Cao, Zhen; Carrillo, Jan-Michael; Sheiko, Sergei; Dobrynin, Andrey

We have studied dense bottlebrush systems in a melt and network state using a combination of the molecular dynamics simulations and analytical calculations. Our simulations show that the bottlebrush macromolecules in a melt behave as ideal chains with the effective Kuhn length bK. The bottlebrush induced bending rigidity is due to redistribution of the side chains upon backbone bending. Kuhn length of the bottlebrushes increases with increasing the side-chain degree of polymerization nsc as bK ~nsc0 . 46 . This model of bottlebrush macromolecules is extended to describe mechanical properties of bottlebrush networks in linear and nonlinear deformation regimes. In the linear deformation regime, the network shear modulus scales with the degree of polymerization of the side chains as G0 ~nsc + 1 - 1 as long as the ratio of the Kuhn length to the size of the fully extended bottlebrush backbone between crosslinks, Rmax, is smaller than unity, bK /Rmax < < 1 . Bottlebrush networks with bK /Rmax ~ 1 demonstrate behavior similar to that of networks of semiflexible chains with G0 ~nsc- 0 . 5 . In the nonlinear deformation regime, the deformation dependent shear modulus is a universal function of the first strain invariant I1 and bottlebrush backbone deformation ratio β describing stretching ability of the bottlebrush backbone between crosslinks. Nsf DMR-1409710 DMR-1436201.

Simulating Chemistry in Star Forming Environments

NASA Astrophysics Data System (ADS)

Gong, Munan

Chemistry plays an important role in the interstellar medium (ISM), regulating the heating and cooling of the gas and determining abundances of molecular species that trace gas properties in observations. One of the most abundant and important molecules in the ISM is CO. CO is a main coolant for the molecular ISM, and the CO(J = 1 - 0) line emission is a widely used observational tracer for molecular clouds. In Chapter 2, we propose a new simplified chemical network for hydrogen and carbon chemistry in the atomic and molecular ISM. We compare results from our chemical network in detail with results from a full photodissociation region (PDR) code, and also with the Nelson & Langer (NL99) network previously adopted in the simulation literature. We show that our chemical network gives similar results to the PDR code in the equilibrium abundances of all species over a wide range of densities, temperature, and metallicities, whereas the NL99 network shows significant disagreement. We also compare with observations of diffuse and translucent clouds. We find that the CO, CHx and OHx abundances are consistent with equilibrium predictions for densities n = 100 - 1000 cm-3, but the predicted equilibrium CI abundance is higher than observations, signaling the potential importance of non-equilibrium/dynamical effects. In Chapter 3, we apply our new chemistry network to a study of the XCO conversion factor, which is used to convert the CO luminosity to the total H2 mass. We use numerical simulations to investigate how XCO depends on numerical resolution, non-equilibrium chemistry, physical environment, and observational beam size. Our study employs 3D magnetohydrodynamics (MHD) simulations of galactic disks with solar neighborhood conditions, where star formation and the three-phase interstellar medium (ISM) is self-consistently generated by the interaction between gravity and stellar feedback. Synthetic CO maps are obtained by post-processing the MHD simulations with chemistry and radiation transfer. We find that CO is only an approximate tracer of H2. Nevertheless, 〈 XCO〉 = 0.7 - 1.0 x 1020 cm-2K-1km-1 s consistent with observations, insensitive to the evolutionary ISM state or the far-ultraviolet (FUV) radiation field strength. Our numerical simulations successfully reproduce the observed variations of X CO on parsec scales, as well as the dependence of X CO on extinction and the CO excitation temperature.

The bond rupture force for sulfur chains calculated from quantum chemistry simulations and its relevance to the tensile strength of vulcanized rubber

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

Hanson, David Edward; Barber, John L.

From quantum chemistry simulations using density functional theory, we obtain the total electronic energy of an eight-atom sulfur chain as its end-to-end distance is extended until S–S bond rupture occurs. We find that a sulfur chain can be extended by about 40% beyond its nominally straight conformation, where it experiences rupture at an end-to-end tension of about 1.5 nN. Using this rupture force as the chain failure limit in an explicit polymer network simulation model (EPnet), we predict the tensile failure stress for sulfur crosslinked (vulcanized) natural rubber. Furthermore, quantitative agreement with published experimental data for the failure stress ismore » obtained in these simulations if we assume that only about 30% of the sulfur chains produce viable network crosslinks. Surprisingly, we also find that the failure stress of a rubber network does not scale linearly with the chain failure force limit.« less

The bond rupture force for sulfur chains calculated from quantum chemistry simulations and its relevance to the tensile strength of vulcanized rubber

DOE PAGES

Hanson, David Edward; Barber, John L.

2017-11-20

From quantum chemistry simulations using density functional theory, we obtain the total electronic energy of an eight-atom sulfur chain as its end-to-end distance is extended until S–S bond rupture occurs. We find that a sulfur chain can be extended by about 40% beyond its nominally straight conformation, where it experiences rupture at an end-to-end tension of about 1.5 nN. Using this rupture force as the chain failure limit in an explicit polymer network simulation model (EPnet), we predict the tensile failure stress for sulfur crosslinked (vulcanized) natural rubber. Furthermore, quantitative agreement with published experimental data for the failure stress ismore » obtained in these simulations if we assume that only about 30% of the sulfur chains produce viable network crosslinks. Surprisingly, we also find that the failure stress of a rubber network does not scale linearly with the chain failure force limit.« less

SCM: A method to improve network service layout efficiency with network evolution.

PubMed

Zhao, Qi; Zhang, Chuanhao; Zhao, Zheng

2017-01-01

Network services are an important component of the Internet, which are used to expand network functions for third-party developers. Network function virtualization (NFV) can improve the speed and flexibility of network service deployment. However, with the evolution of the network, network service layout may become inefficient. Regarding this problem, this paper proposes a service chain migration (SCM) method with the framework of "software defined network + network function virtualization" (SDN+NFV), which migrates service chains to adapt to network evolution and improves the efficiency of the network service layout. SCM is modeled as an integer linear programming problem and resolved via particle swarm optimization. An SCM prototype system is designed based on an SDN controller. Experiments demonstrate that SCM could reduce the network traffic cost and energy consumption efficiently.

Recursive thoughts on the simulation of the flexible multibody dynamics of slender offshore structures

NASA Astrophysics Data System (ADS)

Schilder, J.; Ellenbroek, M.; de Boer, A.

2017-12-01

In this work, the floating frame of reference formulation is used to create a flexible multibody model of slender offshore structures such as pipelines and risers. It is shown that due to the chain-like topology of the considered structures, the equation of motion can be expressed in terms of absolute interface coordinates. In the presented form, kinematic constraint equations are satisfied explicitly and the Lagrange multipliers are eliminated from the equations. Hence, the structures can be conveniently coupled to finite element or multibody models of for example seabed and vessel. The chain-like topology enables the efficient use of recursive solution procedures for both transient dynamic analysis and equilibrium analysis. For this, the transfer matrix method is used. In order to improve the convergence of the equilibrium analysis, the analytical solution of an ideal catenary is used as an initial configuration, reducing the number of required iterations.

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

Van Hook, R. I.; Yates, A. J.

Biological assimilation and transport of cadmium were determined for an arthropod food chain in an east Tennessee grassland community. Laboratory experiments demonstrated that there were no significant differences (P greater than 0.05) in assimilation rates (17 percent assimilation per day) or biological half-lives (7 days) of 109Cd either as soluble nitrate or insoluble oxide in crickets under identical conditions. Field experiments demonstrated that primary consumers (crickets) accumulated 109Cd much more rapidly (uptake rate = 0.55 day -1) than did the spider predators (uptake rate = 0.08 day -1). Equilibrium concentrations in crickets were obtained in 9 days (0.04 ppM cadmium),more » while equilibrium was not reached in spiders during the 30- day study. Food-chain concentration of cadmium did not occur as crickets accumulated levels of cadmium 60 percent of that in their vegetation food sources and spiders accumulated only 70 percent of the cadmium present in the cricket tissues.« less

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

Van Hook, R. I.; Yates, A. J.

Biological assimilation and transport of cadmium were determined for an arthropod food chain in an east Tennessee grassland community. Laboratory experiments demonstrated that there were no significant differences (P greater than 0.05) in assimilation rates (17 percent assimilation per day) or biological half-lives (7 days) of $sup 109$Cd either as soluble nitrate or insoluble oxide in crickets under identical conditions. Field experiments demonstrated that primary consumers (crickets) accumulated $sup 109$Cd much more rapidly (uptake rate = 0.55 day$sup -1$) than did the spider predators (uptake rate = 0.08 day$sup -1$). Equilibrium concentrations in crickets were obtained in 9 days (0.04more » ppM cadmium), while equilibrium was not reached in spiders during the 30- day study. Food-chain concentration of cadmium did not occur as crickets accumulated levels of cadmium 60 percent of that in their vegetation food sources and spiders accumulated only 70 percent of the cadmium present in the cricket tissues.« less

Mathematical Model of Three Species Food Chain Interaction with Mixed Functional Response

NASA Astrophysics Data System (ADS)

Ws, Mada Sanjaya; Mohd, Ismail Bin; Mamat, Mustafa; Salleh, Zabidin

In this paper, we study mathematical model of ecology with a tritrophic food chain composed of a classical Lotka-Volterra functional response for prey and predator, and a Holling type-III functional response for predator and super predator. There are two equilibrium points of the system. In the parameter space, there are passages from instability to stability, which are called Hopf bifurcation points. For the first equilibrium point, it is possible to find bifurcation points analytically and to prove that the system has periodic solutions around these points. Furthermore the dynamical behaviors of this model are investigated. Models for biologically reasonable parameter values, exhibits stable, unstable periodic and limit cycles. The dynamical behavior is found to be very sensitive to parameter values as well as the parameters of the practical life. Computer simulations are carried out to explain the analytical findings.

The rational design of recognitive polymeric networks for sensing applications

NASA Astrophysics Data System (ADS)

Noss, Kimberly Ryanne Dial

Testosterone recognitive networks were synthesized with varying feed crosslinking percentages and length of the bi-functional crosslinking agent to analyze the effect of changing structural parameters on template binding properties such as affinity, selectivity, capacity, and diffusional transport. The crosslinking percentage of the crosslinking monomer ethylene glycol dimethacrylate was varied from 50% to 90% and associated networks experienced a 2 fold increase in capacity and a 4 fold increase in affinity with the equilibrium association constants, Ka, ranging from 0.32 +/- 0.02 x 10 4 M-1 to 1.3 +/- 0.1 x 104 M -1, respectively. The higher concentration of crosslinking monomer increased the crosslinking points available for inter-chain stabilization creating an increased number of stable cavities for template association. However, by increasing the length of the crosslinking agent and increasing the feed crosslinking percentage from 77% crosslinked poly(methacrylic acid- co-ethylene glycol dimethacrylate) (poly(MAA-co-EGDMA)) to 50% crosslinked poly(methacrylic acid-co-poly(ethylene glycol)200 dimethacrylate) (poly(MAA-co-PEG200DMA)), the mesh size of the network increased resulting in an increased template diffusion coefficient from (2.83 +/- 0.06) x 109 cm2/s to (4.3 +/- 0.06) x 109 cm2/s, respectively, which is approximately a 40% faster template diffussional transport. A 77% crosslinked poly (MAA-co-PEG200DMA) recognitive network had an association constant of (0.20 +/- 0.05) x 104 M -1 and bound (0.72 +/- 0.04) x 10-2 mmol testosterone/g dry polymer, which was less by 6 and 3 fold, respectively, compared to a similarly crosslinked poly(MAA-co-EGDMA) recognitive network. Structural manipulation of the macromolecular architecture illustrates the programmability of recognitive networks for specific template binding parameters and diffusional transport, which may lead to enhanced imprinted sensor materials and successful integration onto sensor platforms.

Global dynamics of a network-based SIQRS epidemic model with demographics and vaccination

NASA Astrophysics Data System (ADS)

Huang, Shouying; Chen, Fengde; Chen, Lijuan

2017-02-01

This paper investigates a new SIQRS epidemic model with demographics and vaccination on complex heterogeneous networks. We analytically derive the basic reproduction number R0, which determines not only the existence of endemic equilibrium but also the global dynamics of the model. The permanence of the disease and the globally asymptotical stability of disease-free equilibrium are proved in detail. By using a monotone iterative technique, we show that the unique endemic equilibrium is globally attractive under certain conditions. Our results really improve and enrich the results in Li et al (2014) [14]. Interestingly, the basic reproduction number R0 bears no relation to the degree-dependent birth, but our simulations indicate that the degree-dependent birth does affect the epidemic dynamics. Furthermore, we find that quarantine plays a more active role than vaccination in controlling the disease.

Symmetry, Hopf bifurcation, and the emergence of cluster solutions in time delayed neural networks.

PubMed

Wang, Zhen; Campbell, Sue Ann

2017-11-01

We consider the networks of N identical oscillators with time delayed, global circulant coupling, modeled by a system of delay differential equations with Z N symmetry. We first study the existence of Hopf bifurcations induced by the coupling time delay and then use symmetric Hopf bifurcation theory to determine how these bifurcations lead to different patterns of symmetric cluster oscillations. We apply our results to a case study: a network of FitzHugh-Nagumo neurons with diffusive coupling. For this model, we derive the asymptotic stability, global asymptotic stability, absolute instability, and stability switches of the equilibrium point in the plane of coupling time delay (τ) and excitability parameter (a). We investigate the patterns of cluster oscillations induced by the time delay and determine the direction and stability of the bifurcating periodic orbits by employing the multiple timescales method and normal form theory. We find that in the region where stability switching occurs, the dynamics of the system can be switched from the equilibrium point to any symmetric cluster oscillation, and back to equilibrium point as the time delay is increased.

Signal Propagation in Proteins and Relation to Equilibrium Fluctuations

PubMed Central

Chennubhotla, Chakra; Bahar, Ivet

2007-01-01

Elastic network (EN) models have been widely used in recent years for describing protein dynamics, based on the premise that the motions naturally accessible to native structures are relevant to biological function. We posit that equilibrium motions also determine communication mechanisms inherent to the network architecture. To this end, we explore the stochastics of a discrete-time, discrete-state Markov process of information transfer across the network of residues. We measure the communication abilities of residue pairs in terms of hit and commute times, i.e., the number of steps it takes on an average to send and receive signals. Functionally active residues are found to possess enhanced communication propensities, evidenced by their short hit times. Furthermore, secondary structural elements emerge as efficient mediators of communication. The present findings provide us with insights on the topological basis of communication in proteins and design principles for efficient signal transduction. While hit/commute times are information-theoretic concepts, a central contribution of this work is to rigorously show that they have physical origins directly relevant to the equilibrium fluctuations of residues predicted by EN models. PMID:17892319

The development of a green supply chain dual-objective facility by considering different levels of uncertainty

NASA Astrophysics Data System (ADS)

Khorasani, Sasan Torabzadeh; Almasifard, Maryam

2017-11-01

This paper presents a dual-objective facility programming model for a green supply chain network. The main objectives of the presented model are minimizing overall expenditure and negative environmental impacts of the supply chain. This study contributes to the existing literature by incorporating uncertainty in customer demand, suppliers, production, and casting capacity. An industrial case study is also analyzed to reveal the feasibility of the proposed model and its application. A fuzzy approach which is known as TH is used to solve the suggested dual-objective model. TH approach is integration of a max-min method (LH) and modified version of Werners' approach (MW). The outcome of this study reveals that the presented model can support green supply chain network in different levels of uncertainty. In presented model, cost and negative environmental impacts derived from the supply chain network will increase of higher levels of uncertainty.

Implementation of Network Leader Sponsored Supply Chain Management Systems: A Case Study of Supplier IT Business Value

ERIC Educational Resources Information Center

Miller, Mark S.

2010-01-01

This qualitative multiple-case study was conducted to explore and understand how the implementation of required relationship-specific supply chain management system (SCMS) dictated by the network leader within a supplier network affects a supplier organization. The study, on a very broad sense, attempted to research the current validity of how the…

Mapping supply chain risk by network analysis of product platforms

DOE PAGES

Nuss, Philip; Graedel, T. E.; Alonso, Elisa; ...

2016-10-15

Modern technology makes use of a variety of materials to allow for its proper functioning. Here, to explore in detail the relationships connecting materials to the products that require them, we map supply chains for five product platforms (a cadmium telluride solar cell, a germanium solar cell, a turbine blade, a lead acid battery, and a hard drive (HD) magnet) using a data ontology that specifies the supply chain actors (nodes) and linkages (e.g., material exchange and contractual relationships) among them. We then propose a set of network indicators (product complexity, producer diversity, supply chain length, and potential bottlenecks) tomore » assess the situation for each platform in the overall supply chain networks. Among the results of interest are the following: (1) the turbine blade displays a high product complexity, defined by the material linkages to the platform; (2) the germanium solar cell is produced by only a few manufacturers globally and requires more physical transformation steps than do the other project platforms; (3) including production quantity and sourcing countries in the assessment shows that a large portion of nodes of the supply chain of the hard-drive magnet are located in potentially unreliable countries. Finally, we conclude by discussing how the network analysis of supply chains could be combined with criticality and scenario analyses of abiotic raw materials to comprise a comprehensive picture of product platform risk.« less

Mapping supply chain risk by network analysis of product platforms

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

Nuss, Philip; Graedel, T. E.; Alonso, Elisa

Modern technology makes use of a variety of materials to allow for its proper functioning. Here, to explore in detail the relationships connecting materials to the products that require them, we map supply chains for five product platforms (a cadmium telluride solar cell, a germanium solar cell, a turbine blade, a lead acid battery, and a hard drive (HD) magnet) using a data ontology that specifies the supply chain actors (nodes) and linkages (e.g., material exchange and contractual relationships) among them. We then propose a set of network indicators (product complexity, producer diversity, supply chain length, and potential bottlenecks) tomore » assess the situation for each platform in the overall supply chain networks. Among the results of interest are the following: (1) the turbine blade displays a high product complexity, defined by the material linkages to the platform; (2) the germanium solar cell is produced by only a few manufacturers globally and requires more physical transformation steps than do the other project platforms; (3) including production quantity and sourcing countries in the assessment shows that a large portion of nodes of the supply chain of the hard-drive magnet are located in potentially unreliable countries. Finally, we conclude by discussing how the network analysis of supply chains could be combined with criticality and scenario analyses of abiotic raw materials to comprise a comprehensive picture of product platform risk.« less

Vulnerability of networks of interacting Markov chains.

PubMed

Kocarev, L; Zlatanov, N; Trajanov, D

2010-05-13

The concept of vulnerability is introduced for a model of random, dynamical interactions on networks. In this model, known as the influence model, the nodes are arranged in an arbitrary network, while the evolution of the status at a node is according to an internal Markov chain, but with transition probabilities that depend not only on the current status of that node but also on the statuses of the neighbouring nodes. Vulnerability is treated analytically and numerically for several networks with different topological structures, as well as for two real networks--the network of infrastructures and the EU power grid--identifying the most vulnerable nodes of these networks.

Visualizing changes in electron distribution in coupled chains of cytochrome bc(1) by modifying barrier for electron transfer between the FeS cluster and heme c(1).

PubMed

Cieluch, Ewelina; Pietryga, Krzysztof; Sarewicz, Marcin; Osyczka, Artur

2010-02-01

Cytochrome c(1) of Rhodobacter (Rba.) species provides a series of mutants which change barriers for electron transfer through the cofactor chains of cytochrome bc(1) by modifying heme c(1) redox midpoint potential. Analysis of post-flash electron distribution in such systems can provide useful information about the contribution of individual reactions to the overall electron flow. In Rba. capsulatus, the non-functional low-potential forms of cytochrome c(1) which are devoid of the disulfide bond naturally present in this protein revert spontaneously by introducing a second-site suppression (mutation A181T) that brings the potential of heme c(1) back to the functionally high levels, yet maintains it some 100 mV lower from the native value. Here we report that the disulfide and the mutation A181T can coexist in one protein but the mutation exerts a dominant effect on the redox properties of heme c(1) and the potential remains at the same lower value as in the disulfide-free form. This establishes effective means to modify a barrier for electron transfer between the FeS cluster and heme c(1) without breaking disulfide. A comparison of the flash-induced electron transfers in native and mutated cytochrome bc(1) revealed significant differences in the post-flash equilibrium distribution of electrons only when the connection of the chains with the quinone pool was interrupted at the level of either of the catalytic sites by the use of specific inhibitors, antimycin or myxothiazol. In the non-inhibited system no such differences were observed. We explain the results using a kinetic model in which a shift in the equilibrium of one reaction influences the equilibrium of all remaining reactions in the cofactor chains. It follows a rather simple description in which the direction of electron flow through the coupled chains of cytochrome bc(1) exclusively depends on the rates of all reversible partial reactions, including the Q/QH2 exchange rate to/from the catalytic sites. 2009 Elsevier B.V. All rights reserved.

Reliable design of a closed loop supply chain network under uncertainty: An interval fuzzy possibilistic chance-constrained model

NASA Astrophysics Data System (ADS)

Vahdani, Behnam; Tavakkoli-Moghaddam, Reza; Jolai, Fariborz; Baboli, Arman

2013-06-01

This article seeks to offer a systematic approach to establishing a reliable network of facilities in closed loop supply chains (CLSCs) under uncertainties. Facilities that are located in this article concurrently satisfy both traditional objective functions and reliability considerations in CLSC network designs. To attack this problem, a novel mathematical model is developed that integrates the network design decisions in both forward and reverse supply chain networks. The model also utilizes an effective reliability approach to find a robust network design. In order to make the results of this article more realistic, a CLSC for a case study in the iron and steel industry has been explored. The considered CLSC is multi-echelon, multi-facility, multi-product and multi-supplier. Furthermore, multiple facilities exist in the reverse logistics network leading to high complexities. Since the collection centres play an important role in this network, the reliability concept of these facilities is taken into consideration. To solve the proposed model, a novel interactive hybrid solution methodology is developed by combining a number of efficient solution approaches from the recent literature. The proposed solution methodology is a bi-objective interval fuzzy possibilistic chance-constraint mixed integer linear programming (BOIFPCCMILP). Finally, computational experiments are provided to demonstrate the applicability and suitability of the proposed model in a supply chain environment and to help decision makers facilitate their analyses.

Multiple μ-stability of neural networks with unbounded time-varying delays.

PubMed

Wang, Lili; Chen, Tianping

2014-05-01

In this paper, we are concerned with a class of recurrent neural networks with unbounded time-varying delays. Based on the geometrical configuration of activation functions, the phase space R(n) can be divided into several Φη-type subsets. Accordingly, a new set of regions Ωη are proposed, and rigorous mathematical analysis is provided to derive the existence of equilibrium point and its local μ-stability in each Ωη. It concludes that the n-dimensional neural networks can exhibit at least 3(n) equilibrium points and 2(n) of them are μ-stable. Furthermore, due to the compatible property, a set of new conditions are presented to address the dynamics in the remaining 3(n)-2(n) subset regions. As direct applications of these results, we can get some criteria on the multiple exponential stability, multiple power stability, multiple log-stability, multiple log-log-stability and so on. In addition, the approach and results can also be extended to the neural networks with K-level nonlinear activation functions and unbounded time-varying delays, in which there can store (2K+1)(n) equilibrium points, (K+1)(n) of them are locally μ-stable. Numerical examples are given to illustrate the effectiveness of our results. Copyright © 2014 Elsevier Ltd. All rights reserved.

Uncertainty Reduction for Stochastic Processes on Complex Networks

NASA Astrophysics Data System (ADS)

Radicchi, Filippo; Castellano, Claudio

2018-05-01

Many real-world systems are characterized by stochastic dynamical rules where a complex network of interactions among individual elements probabilistically determines their state. Even with full knowledge of the network structure and of the stochastic rules, the ability to predict system configurations is generally characterized by a large uncertainty. Selecting a fraction of the nodes and observing their state may help to reduce the uncertainty about the unobserved nodes. However, choosing these points of observation in an optimal way is a highly nontrivial task, depending on the nature of the stochastic process and on the structure of the underlying interaction pattern. In this paper, we introduce a computationally efficient algorithm to determine quasioptimal solutions to the problem. The method leverages network sparsity to reduce computational complexity from exponential to almost quadratic, thus allowing the straightforward application of the method to mid-to-large-size systems. Although the method is exact only for equilibrium stochastic processes defined on trees, it turns out to be effective also for out-of-equilibrium processes on sparse loopy networks.

Determining the Impact of Personal Mobility Carbon Allowance Schemes in Transportation Networks

DOE PAGES

Aziz, H. M. Abdul; Ukkusuri, Satish V.; Zhan, Xianyuan

2016-10-17

We know that personal mobility carbon allowance (PMCA) schemes are designed to reduce carbon consumption from transportation networks. PMCA schemes influence the travel decision process of users and accordingly impact the system metrics including travel time and greenhouse gas (GHG) emissions. Here, we develop a multi-user class dynamic user equilibrium model to evaluate the transportation system performance when PMCA scheme is implemented. The results using Sioux-Falls test network indicate that PMCA schemes can achieve the emissions reduction goals for transportation networks. Further, users characterized by high value of travel time are found to be less sensitive to carbon budget inmore » the context of work trips. Results also show that PMCA scheme can lead to higher emissions for a path compared with the case without PMCA because of flow redistribution. The developed network equilibrium model allows us to examine the change in system states at different carbon allocation levels and to design parameters of PMCA schemes accounting for population heterogeneity.« less

Determining the Impact of Personal Mobility Carbon Allowance Schemes in Transportation Networks

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

Aziz, H. M. Abdul; Ukkusuri, Satish V.; Zhan, Xianyuan

We know that personal mobility carbon allowance (PMCA) schemes are designed to reduce carbon consumption from transportation networks. PMCA schemes influence the travel decision process of users and accordingly impact the system metrics including travel time and greenhouse gas (GHG) emissions. Here, we develop a multi-user class dynamic user equilibrium model to evaluate the transportation system performance when PMCA scheme is implemented. The results using Sioux-Falls test network indicate that PMCA schemes can achieve the emissions reduction goals for transportation networks. Further, users characterized by high value of travel time are found to be less sensitive to carbon budget inmore » the context of work trips. Results also show that PMCA scheme can lead to higher emissions for a path compared with the case without PMCA because of flow redistribution. The developed network equilibrium model allows us to examine the change in system states at different carbon allocation levels and to design parameters of PMCA schemes accounting for population heterogeneity.« less

Simplifying silicon burning: Application of quasi-equilibrium to (alpha) network nucleosynthesis

NASA Technical Reports Server (NTRS)

Hix, W. R.; Thielemann, F.-K.; Khokhlov, A. M.; Wheeler, J. C.

1997-01-01

While the need for accurate calculation of nucleosynthesis and the resulting rate of thermonuclear energy release within hydrodynamic models of stars and supernovae is clear, the computational expense of these nucleosynthesis calculations often force a compromise in accuracy to reduce the computational cost. To redress this trade-off of accuracy for speed, the authors present an improved nuclear network which takes advantage of quasi- equilibrium in order to reduce the number of independent nuclei, and hence the computational cost of nucleosynthesis, without significant reduction in accuracy. In this paper they will discuss the first application of this method, the further reduction in size of the minimal alpha network. The resultant QSE- reduced alpha network is twice as fast as the conventional alpha network it replaces and requires the tracking of half as many abundance variables, while accurately estimating the rate of energy generation. Such reduction in cost is particularly necessary for future generation of multi-dimensional models for supernovae.

Signalling chains with probe and adjust learning

NASA Astrophysics Data System (ADS)

Gosti, Giorgio

2018-04-01

Many models explain the evolution of signalling in repeated stage games on social networks, differently in this study each signalling game evolves a communication strategy to transmit information across the network. Specifically, I formalise signalling chain games as a generalisation of Lewis' signalling games, where a number of players are placed on a chain network and play a signalling game in which they have to propagate information across the network. I show that probe and adjust learning allows the system to develop communication conventions, but it may temporarily perturb the system out of conventions. Through simulations, I evaluate how long the system takes to evolve a signalling convention and the amount of time it stays in it. This discussion presents a mechanism in which simple players can evolve signalling across a social network without necessarily understanding the entire system.

Non-Equlibrium Driven Dynamics of Continuous Attractors in Place Cell Networks

NASA Astrophysics Data System (ADS)

Zhong, Weishun; Kim, Hyun Jin; Schwab, David; Murugan, Arvind

Attractors have found much use in neuroscience as a means of information processing and decision making. Examples include associative memory with point and continuous attractors, spatial navigation and planning using place cell networks, dynamic pattern recognition among others. The functional use of such attractors requires the action of spatially and temporally varying external driving signals and yet, most theoretical work on attractors has been in the limit of small or no drive. We take steps towards understanding the non-equilibrium driven dynamics of continuous attractors in place cell networks. We establish an `equivalence principle' that relates fluctuations under a time-dependent external force to equilibrium fluctuations in a `co-moving' frame with only static forces, much like in Newtonian physics. Consequently, we analytically derive a network's capacity to encode multiple attractors as a function of the driving signal size and rate of change.

A novel game theoretic approach for modeling competitive information diffusion in social networks with heterogeneous nodes

NASA Astrophysics Data System (ADS)

Agha Mohammad Ali Kermani, Mehrdad; Fatemi Ardestani, Seyed Farshad; Aliahmadi, Alireza; Barzinpour, Farnaz

2017-01-01

Influence maximization deals with identification of the most influential nodes in a social network given an influence model. In this paper, a game theoretic framework is developed that models a competitive influence maximization problem. A novel competitive influence model is additionally proposed that incorporates user heterogeneity, message content, and network structure. The proposed game-theoretic model is solved using Nash Equilibrium in a real-world dataset. It is shown that none of the well-known strategies are stable and at least one player has the incentive to deviate from the proposed strategy. Moreover, violation of Nash equilibrium strategy by each player leads to their reduced payoff. Contrary to previous works, our results demonstrate that graph topology, as well as the nodes' sociability and initial tendency measures have an effect on the determination of the influential node in the network.

NetFlow Dynamics

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

Corbet Jr., Thomas F; Beyeler, Walter E; Vanwestrienen, Dirk

NetFlow Dynamics is a web-accessible analysis environment for simulating dynamic flows of materials on model networks. Performing a simulation requires both the NetFlow Dynamics application and a network model which is a description of the structure of the nodes and edges of a network including the flow capacity of each edge and the storage capacity of each node, and the sources and sinks of the material flowing on the network. NetFlow Dynamics consists of databases for storing network models, algorithms to calculate flows on networks, and a GIS-based graphical interface for performing simulations and viewing simulation results. Simulated flows aremore » dynamic in the sense that flows on each edge of the network and inventories at each node change with time and can be out of equilibrium with boundary conditions. Any number of network models could be simulated using Net Flow Dynamics. To date, the models simulated have been models of petroleum infrastructure. The main model has been the National Transportation Fuels Model (NTFM), a network of U.S. oil fields, transmission pipelines, rail lines, refineries, tank farms, and distribution terminals. NetFlow Dynamics supports two different flow algorithms, the Gradient Flow algorithm and the Inventory Control algorithm, that were developed specifically for the NetFlow Dynamics application. The intent is to add additional algorithms in the future as needed. The ability to select from multiple algorithms is desirable because a single algorithm never covers all analysis needs. The current algorithms use a demand-driven capacity-constrained formulation which means that the algorithms strive to use all available capacity and stored inventory to meet desired flows to sinks, subject to the capacity constraints of each network component. The current flow algorithms are best suited for problems in which a material flows on a capacity-constrained network representing a supply chain in which the material supplied can be stored at each node of the network. In the petroleum models, the flowing materials are crude oil and refined products that can be stored at tank farms, refineries, or terminals (i.e. the nodes of the network). Examples of other network models that could be simulated are currency flowing in a financial network, agricultural products moving to market, or natural gas flowing on a pipeline network.« less

Long-time behavior and Turing instability induced by cross-diffusion in a three species food chain model with a Holling type-II functional response.

PubMed

Haile, Dawit; Xie, Zhifu

2015-09-01

In this paper, we study a strongly coupled reaction-diffusion system describing three interacting species in a food chain model, where the third species preys on the second one and simultaneously the second species preys on the first one. An intra-species competition b2 among the second predator is introduced to the food chain model. This parameter produces some very interesting result in linear stability and Turing instability. We first show that the unique positive equilibrium solution is locally asymptotically stable for the corresponding ODE system when the intra-species competition exists among the second predator. The positive equilibrium solution remains linearly stable for the reaction diffusion system without cross diffusion, hence it does not belong to the classical Turing instability scheme. But it becomes linearly unstable only when cross-diffusion also plays a role in the reaction-diffusion system, hence the instability is driven solely from the effect of cross diffusion. Our results also exhibit some interesting combining effects of cross-diffusion, intra-species competitions and inter-species interactions. Numerically, we conduct a one parameter analysis which illustrate how the interactions change the existence of stable equilibrium, limit cycle, and chaos. Some interesting dynamical phenomena occur when we perform analysis of interactions in terms of self-production of prey and intra-species competition of the middle predator. By numerical simulations, it illustrates the existence of nonuniform steady solutions and new patterns such as spot patterns, strip patterns and fluctuations due to the diffusion and cross diffusion in two-dimension. Published by Elsevier Inc.

Supply Chain Engineering and the Use of a Supporting Knowledge Management Application

NASA Astrophysics Data System (ADS)

Laakmann, Frank

The future competition in markets will happen between logistics networks and no longer between enterprises. A new approach for supporting the engineering of logistics networks is developed by this research as a part of the Collaborative Research Centre (SFB) 559: "Modeling of Large Networks in Logistics" at the University of Dortmund together with the Fraunhofer-Institute of Material Flow and Logistics founded by Deutsche Forschungsgemeinschaft (DFG). Based on a reference model for logistics processes, the process chain model, a guideline for logistics engineers is developed to manage the different types of design tasks of logistics networks. The technical background of this solution is a collaborative knowledge management application. This paper will introduce how new Internet-based technologies support supply chain design projects.

Design of cold chain logistics remote monitoring system based on ZigBee and GPS location

NASA Astrophysics Data System (ADS)

Zong, Xiaoping; Shao, Heling

2017-03-01

This paper designed a remote monitoring system based on Bee Zig wireless sensor network and GPS positioning, according to the characteristics of cold chain logistics. The system consisted of the ZigBee network, gateway and monitoring center. ZigBee network temperature acquisition modules and GPS positioning acquisition module were responsible for data collection, and then send the data to the host computer through the GPRS network and Internet to realize remote monitoring of vehicle with functions of login permissions, temperature display, latitude and longitude display, historical data, real-time alarm and so on. Experiments showed that the system is stable, reliable and effective to realize the real-time remote monitoring of the vehicle in the process of cold chain transport.

Critical behavior of the contact process in a multiscale network

NASA Astrophysics Data System (ADS)

Ferreira, Silvio C.; Martins, Marcelo L.

2007-09-01

Inspired by dengue and yellow fever epidemics, we investigated the contact process (CP) in a multiscale network constituted by one-dimensional chains connected through a Barabási-Albert scale-free network. In addition to the CP dynamics inside the chains, the exchange of individuals between connected chains (travels) occurs at a constant rate. A finite epidemic threshold and an epidemic mean lifetime diverging exponentially in the subcritical phase, concomitantly with a power law divergence of the outbreak’s duration, were found. A generalized scaling function involving both regular and SF components was proposed for the quasistationary analysis and the associated critical exponents determined, demonstrating that the CP on this hybrid network and nonvanishing travel rates establishes a new universality class.

Going the Extra Mile: Enabling Joint Logistics for the Tactical War Fighter

DTIC Science & Technology

2010-05-04

few of the links when relocating hubs. Chains v. Networks Supply Chain Too brittle , long CPL, low clustering, simple pattern, simple control...Mass Service Perspective Efficiency Highly Optimized Brittle , Rigid Supply Chains vs Networked Cross-Service Mutual Support Cross-Enterprise...Storage and Distribution Centei\\" Army Logistician 39, no. 6 (November-December 2007): 40. 68 Glen R Dowling, "Army and Marine Joint Ammunition

Paradoxes of thermodynamics of swelling equilibria of polymers in liquids and vapors.

PubMed

Davankov, Vadim A; Pastukhov, Alexander V

2011-12-29

An automatic registration of the changing size of a single spherical microbead of a cross-linked polymer was applied for studying the swelling process of the bead by the sorption of vapors and/or liquids. Many representatives of all three basic types of polymeric networks, gel-type, hypercrosslinked, and macroporous, were examined. Only the first two display large volume changes and prove suitable for following the kinetics and extent of swelling by the above dilatometric technique. The results unambiguously prove that swelling of all polymeric networks in liquids is always higher than in corresponding saturated vapors (Schroeder's paradox). The general nature of this phenomenon implies that the absolute activity of any sorbate in its liquid form is always larger than in the form of its saturated vapor. Surprisingly, gels with any solvent contents, which fall into the broad range between the vapor-equilibrated and liquid-equilibrated extreme contents, retain their volumes constant in the saturated vapor atmosphere. This paradox of a wide range of gels swollen to a different extent and, nevertheless, standing in equilibrium with saturated vapor is explained by the specificity of the network polymers, namely, that the energy of the solvent-polymer interactions is easily compensated by the energy of remaining between-chain interactions at any solvent content in the above range. Therefore, the strain-free swollen gels do not generate enhanced vapor pressure, but neither display the ability to take up more sorbate from its vapor. © 2011 American Chemical Society

Computer Simulations of Bottle Brushes: From Melts to Soft Networks

DOE PAGES

Cao, Zhen; Carrillo, Jan-Michael Y.; Sheiko, Sergei S.; ...

2015-07-13

We use a combination of Molecular dynamics simulations and analytical calculations, and study dens bottle-brush systems in a melt and network State. Analysis of our simulation results shows that bottle-brush macromolecules in melt behave as ideal chains with effective Kuhn length b K. Simulations show that the bottle-brush-induced bending rigidity is due to an entropy decrease caused by redistribution of the side chains upon backbone bending. The Kuhn length of the bottle:brushes increases with increasing the side-chain degree of polymerization n sc as b K proportional to n sc 0.46. Moreover, this model of bottle brush macromolecules is extended tomore » describe mechanical properties of bottle brush networks in linear and nonlinear deformation regimes. In the linear deformation regime, the network shear modulus scales with the degree of polymerization of the side chains as G 0 proportional to (n sc + 1) -1 as long as the ratio of the Kuhn length, b K, to the size of the fully extended bottle-brush backbone between cross-links, R-max, is smaller than unity, b K/R max << 1. Bottle-brush networks With b K/R max proportional to 1 demonstrate behavior similar to that of networks Of semiflexible chains with G 0 proportional to n sc -0.5. Finally, in the nonlinear network deformation regime, the deformation-dependent shear modulus is a universal function of the first strain invariant I 1 and bottle-brush backbone deformation ratio beta describing stretching ability of the bottle-brush backbone between cross-links.« less

Hierarchicality of trade flow networks reveals complexity of products.

PubMed

Shi, Peiteng; Zhang, Jiang; Yang, Bo; Luo, Jingfei

2014-01-01

With globalization, countries are more connected than before by trading flows, which amounts to at least 36 trillion dollars today. Interestingly, around 30-60 percents of exports consist of intermediate products in global. Therefore, the trade flow network of particular product with high added values can be regarded as value chains. The problem is weather we can discriminate between these products from their unique flow network structure? This paper applies the flow analysis method developed in ecology to 638 trading flow networks of different products. We claim that the allometric scaling exponent η can be used to characterize the degree of hierarchicality of a flow network, i.e., whether the trading products flow on long hierarchical chains. Then, it is pointed out that the flow networks of products with higher added values and complexity like machinary, transport equipment etc. have larger exponents, meaning that their trade flow networks are more hierarchical. As a result, without the extra data like global input-output table, we can identify the product categories with higher complexity, and the relative importance of a country in the global value chain by the trading network solely.

Hierarchicality of Trade Flow Networks Reveals Complexity of Products

PubMed Central

Shi, Peiteng; Zhang, Jiang; Yang, Bo; Luo, Jingfei

2014-01-01

With globalization, countries are more connected than before by trading flows, which amounts to at least trillion dollars today. Interestingly, around percents of exports consist of intermediate products in global. Therefore, the trade flow network of particular product with high added values can be regarded as value chains. The problem is weather we can discriminate between these products from their unique flow network structure? This paper applies the flow analysis method developed in ecology to 638 trading flow networks of different products. We claim that the allometric scaling exponent can be used to characterize the degree of hierarchicality of a flow network, i.e., whether the trading products flow on long hierarchical chains. Then, it is pointed out that the flow networks of products with higher added values and complexity like machinary, transport equipment etc. have larger exponents, meaning that their trade flow networks are more hierarchical. As a result, without the extra data like global input-output table, we can identify the product categories with higher complexity, and the relative importance of a country in the global value chain by the trading network solely. PMID:24905753

Dynamical behaviours and control measures of rumour-spreading model with consideration of network topology

NASA Astrophysics Data System (ADS)

Zhu, Linhe; Zhao, Hongyong

2017-07-01

A series of online rumours have seriously influenced the normal production and living of people. This paper aims to study the combined impact of psychological factor, propagation delay, network topology and control strategy on rumour diffusion over the online social networks. Based on an online social network, which is seen as a scale-free network, we model the spread of rumours by using a delayed SIS (Susceptible and Infected) epidemic-like model with consideration of psychological factor and network topology. First, through theoretical analysis, we illustrate the boundedness of the density of rumour-susceptible individuals and rumour-infected individuals. Second, we obtain the basic reproduction number R0 and prove the stability of the non-rumour equilibrium point and the rumour-spreading equilibrium point. Third, control strategies, such as uniform immunisation control, proportional immunisation control, targeted immunisation control and optimum control, are put forward to restrain rumour diffusion. Meanwhile, we have compared the differences of these control strategies. Finally, some representative numerical simulations are performed to verify the theoretical analysis results.

SCM: A method to improve network service layout efficiency with network evolution

PubMed Central

Zhao, Qi; Zhang, Chuanhao

2017-01-01

Network services are an important component of the Internet, which are used to expand network functions for third-party developers. Network function virtualization (NFV) can improve the speed and flexibility of network service deployment. However, with the evolution of the network, network service layout may become inefficient. Regarding this problem, this paper proposes a service chain migration (SCM) method with the framework of “software defined network + network function virtualization” (SDN+NFV), which migrates service chains to adapt to network evolution and improves the efficiency of the network service layout. SCM is modeled as an integer linear programming problem and resolved via particle swarm optimization. An SCM prototype system is designed based on an SDN controller. Experiments demonstrate that SCM could reduce the network traffic cost and energy consumption efficiently. PMID:29267299

An improved correlation to predict molecular weight between crosslinks based on equilibrium degree of swelling of hydrogel networks.

PubMed

Jimenez-Vergara, Andrea C; Lewis, John; Hahn, Mariah S; Munoz-Pinto, Dany J

2018-04-01

Accurate characterization of hydrogel diffusional properties is of substantial importance for a range of biotechnological applications. The diffusional capacity of hydrogels has commonly been estimated using the average molecular weight between crosslinks (M c ), which is calculated based on the equilibrium degree of swelling. However, the existing correlation linking M c and equilibrium swelling fails to accurately reflect the diffusional properties of highly crosslinked hydrogel networks. Also, as demonstrated herein, the current model fails to accurately predict the diffusional properties of hydrogels when polymer concentration and molecular weight are varied simultaneously. To address these limitations, we evaluated the diffusional properties of 48 distinct hydrogel formulations using two different photoinitiator systems, employing molecular size exclusion as an alternative methodology to calculate average hydrogel mesh size. The resulting data were then utilized to develop a revised correlation between M c and hydrogel equilibrium swelling that substantially reduces the limitations associated with the current correlation. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 1339-1348, 2018. © 2017 Wiley Periodicals, Inc.

Harmonic Chain with Velocity Flips: Thermalization and Kinetic Theory

NASA Astrophysics Data System (ADS)

Lukkarinen, Jani; Marcozzi, Matteo; Nota, Alessia

2016-12-01

We consider the detailed structure of correlations in harmonic chains with pinning and a bulk velocity flip noise during the heat relaxation phase which occurs on diffusive time scales, for t=O(L^2) where L is the chain length. It has been shown earlier that for non-degenerate harmonic interactions these systems thermalize, and the dominant part of the correlations is given by local thermal equilibrium determined by a temperature profile which satisfies a linear heat equation. Here we are concerned with two new aspects about the thermalization process: the first order corrections in 1 / L to the local equilibrium correlations and the applicability of kinetic theory to study the relaxation process. Employing previously derived explicit uniform estimates for the temperature profile, we first derive an explicit form for the first order corrections to the particle position-momentum correlations. By suitably revising the definition of the Wigner transform and the kinetic scaling limit we derive a phonon Boltzmann equation whose predictions agree with the explicit computation. Comparing the two results, the corrections can be understood as arising from two different sources: a current-related term and a correction to the position-position correlations related to spatial changes in the phonon eigenbasis.

Solid-state NMR Study Reveals Collagen I Structural Modifications of Amino Acid Side Chains upon Fibrillogenesis*

PubMed Central

De Sa Peixoto, Paulo; Laurent, Guillaume; Azaïs, Thierry; Mosser, Gervaise

2013-01-01

In vivo, collagen I, the major structural protein in human body, is found assembled into fibrils. In the present work, we study a high concentrated collagen sample in its soluble, fibrillar, and denatured states using one and two dimensional {1H}-13C solid-state NMR spectroscopy. We interpret 13C chemical shift variations in terms of dihedral angle conformation changes. Our data show that fibrillogenesis increases the side chain and backbone structural complexity. Nevertheless, only three to five rotameric equilibria are found for each amino acid residue, indicating a relatively low structural heterogeneity of collagen upon fibrillogenesis. Using side chain statistical data, we calculate equilibrium constants for a great number of amino acid residues. Moreover, based on a 13C quantitative spectrum, we estimate the percentage of residues implicated in each equilibrium. Our data indicate that fibril formation greatly affects hydroxyproline and proline prolyl pucker ring conformation. Finally, we discuss the implication of these structural data and propose a model in which the attractive force of fibrillogenesis comes from a structural reorganization of 10 to 15% of the amino acids. These results allow us to further understand the self-assembling process and fibrillar structure of collagen. PMID:23341452

A Comparison of Techniques for Optimal Infrastructure Restoration

DTIC Science & Technology

2014-12-01

to solve incremental network design problems. Álvarez et al. (2014) use a continuous MILP to solve the supply chain network infras- tructure problem...S. Long, T. Shoberg, S. Corns. 2014. A mathe- matical model for supply chain network infrastructure restoration. Y. Guan, H. Liao, eds., Proceedings...Links . . . . . . . . . . . . . . . . . 36 A.5 Use Supply from a Particular Node . . . . . . . . . . . . . . . . . 37 A.6 High Demand with High Building

Optimizing decentralized production-distribution planning problem in a multi-period supply chain network under uncertainty

NASA Astrophysics Data System (ADS)

Nourifar, Raheleh; Mahdavi, Iraj; Mahdavi-Amiri, Nezam; Paydar, Mohammad Mahdi

2017-09-01

Decentralized supply chain management is found to be significantly relevant in today's competitive markets. Production and distribution planning is posed as an important optimization problem in supply chain networks. Here, we propose a multi-period decentralized supply chain network model with uncertainty. The imprecision related to uncertain parameters like demand and price of the final product is appropriated with stochastic and fuzzy numbers. We provide mathematical formulation of the problem as a bi-level mixed integer linear programming model. Due to problem's convolution, a structure to solve is developed that incorporates a novel heuristic algorithm based on Kth-best algorithm, fuzzy approach and chance constraint approach. Ultimately, a numerical example is constructed and worked through to demonstrate applicability of the optimization model. A sensitivity analysis is also made.

Creep-induced anisotropy in covalent adaptable network polymers.

PubMed

Hanzon, Drew W; He, Xu; Yang, Hua; Shi, Qian; Yu, Kai

2017-10-11

Anisotropic polymers with aligned macromolecule chains exhibit directional strengthening of mechanical and physical properties. However, manipulating the orientation of polymer chains in a fully cured thermoset is almost impossible due to its permanently crosslinked nature. In this paper, we demonstrate that rearrangeable networks with bond exchange reactions (BERs) can be utilized to tailor the anisotropic mechanical properties of thermosetting polymers. When a constant force is maintained at BER activated temperatures, the malleable thermoset creeps in the direction of stress, and macromolecule chains align themselves in the same direction. The aligned polymer chains result in an anisotropic network with a stiffer mechanical behavior in the direction of creep, while with a more compliant behavior in the transverse direction. The degree of network anisotropy is proportional to the amount of creep strain. A multi-length scale constitutive model is developed to study the creep-induced anisotropy of thermosetting polymers. The model connects the micro-scale BER kinetics, orientation of polymer chains, and directional mechanical properties of network polymers. Without any fitting parameters, it is able to predict the evolution of creep strain at different temperatures and anisotropic stress-strain behaviors of CANs after creep. Predictions on the chain orientation are verified by molecular dynamics (MD) simulation. Based on parametric studies, it is shown that the influences of creep time and temperature on the network anisotropy can be generalized into a single parameter, and the evolution of directional modulus follows an Arrhenius type time-temperature superposition principle (TTSP). The presented work provides a facile approach to transform isotropic thermosets into anisotropic ones using simple heating, and their directional properties can be readily tailored by the processing conditions.

Mechanical response of wild-type and Alport murine lens capsules during osmotic swelling.

PubMed

Gyoneva, Lazarina; Segal, Yoav; Dorfman, Kevin D; Barocas, Victor H

2013-08-01

The mechanical support of basement membranes, such as the lens capsule, is believed to arise from one of their main constituents - collagen IV. The basement membranes of the lens, kidney, and ear normally contain two different types of collagen IV networks, referred to as the major and minor chain networks. In Alport syndrome, a mutation in one of the minor chain COL4 genes leads to the absence of the minor chain network, causing life-threatening disturbances. We hypothesized that the absence of the minor chain network increases basement membrane distensibility, as measured in wild-type (n = 25) and Alport syndrome (n = 21) mice using the lens capsule as a model. Osmotic swelling experiments revealed direction-dependent changes. As a reflection of lens capsule properties, Alport lenses strained significantly more than wild-type lenses in the anterior-posterior direction, i.e. along their thickness, but not in the equatorial direction (p = 0.03 and p = 0.08, respectively). This is consistent with clinical data: Alport patients develop conical protrusions on the anterior and posterior lenticular poles. There was no evidence of significant change in total amount of collagen between Alport and wild-type lenses (p = 0.6). The observed differences in distensibility could indicate that the major chain network alone cannot fully compensate for the absence of the more highly cross-linked minor chain network, which is believed to be stronger, more stable, and resistant to deformation. The addition of mechanical information on Alport syndrome to the currently available biological data provides a fuller picture into the progression of the disease. Copyright © 2013 Elsevier Ltd. All rights reserved.

Dynamical Quasicondensation of Hard-Core Bosons at Finite Momenta: A Non-equilibrium Condensation Effect

NASA Astrophysics Data System (ADS)

Heidrich-Meisner, Fabian; Vidmar, L.; Ronzheimer, J. P.; Hodgman, S.; Schreiber, M.; Braun, S.; Langer, S.; Bloch, I.; Schneider, U.

2016-05-01

Long-range order in quantum many-body systems is usually associated with equilibrium situations. Here, we experimentally investigate the quasicondensation of strongly interacting bosons at finite momenta in a far-from-equilibrium case. We prepare an inhomogeneous initial state consisting of one-dimensional Mott insulators in the center of otherwise empty one-dimensional chains in an optical lattice with a lattice constant d. After suddenly quenching the trapping potential to zero, we observe the onset of coherence in spontaneously forming quasicondensates in the lattice. Remarkably, the emerging phase order differs from the ground-state order and is characterized by peaks at finite momenta +/-(π / 2)(ℏ / d) in the momentum distribution function. Supported by the DFG via FOR 801.

Sorptive capacity of membrane lipids, storage lipids, and proteins: a preliminary study of partitioning of organochlorines in lean fish from a PCB-contaminated freshwater lake.

PubMed

Mäenpää, Kimmo; Leppänen, Matti T; Figueiredo, Kaisa; Tigistu-Sahle, Feven; Käkelä, Reijo

2015-01-01

Knowledge on the internal distribution of halogenated organic chemicals (HOCs) would improve our understanding of dose-effect relationships and subsequently improve risk assessment of contaminated sites. Herein, we determine the concentrations of HOCs based on equilibrium partitioning in storage lipids, membrane lipids, and proteins in field-contaminated fish using equilibrium sampling devices. The study shows the importance of protein as a sorptive phase in lean fish. Our results provide a basis for using species-specific equilibrium partitioning coefficients between sorptive tissues and fish internal water as a substitute for K(ow) in, for example, upgrading models that simulate food-chain accumulation of the chemical.

Equilibration and non-equilibrium steady states in PT-symmetric Toda lattice

NASA Astrophysics Data System (ADS)

Harter, Andrew; Joglekar, Yogesh; Saxena, Avadh

The Toda lattice is a classical discrete integrable model, describing a chain of particles that interact through an exponentially decaying, pairwise potential. It also supports soliton solutions. We consider the fate of this lattice in the presence of localized, spatially separated, balanced drag (loss) and drive (gain). Such systems with balanced gain and loss undergo a transition, the so called parity-time (PT) symmetry breaking transition, from a quasi-equilibrium state to a state that is far removed from equilibrium. We determine the threshold for such a transition in the presence of stochastic and deterministic driving, and study the robustness of our results in the presence of different boundary conditions. This work is supported by DMR-1054020.

Two coupled effects of sub micron silica particles on the mechanical relaxation behavior of ethylene-propylene-diene rubber chains.

PubMed

Gu, Zhen; Zhang, Xian; Ding, Xin; Bao, Chao; Fang, Fei; Li, Shiyuan; Zhou, Haifeng; Xue, Meng; Wang, Huan; Tian, Xingyou

2014-08-28

This article studied the influence of silica (SiO2) particles on the crosslinked network and the molecular mobility of ethylene-propylene-diene (EPDM) rubber chains by dynamic mechanical analysis (DMA). When SiO2 fraction is lower than 8 phr, the chain segments that participate in the glass-rubber transition (α transition) decrease with increasing the SiO2 content, while the whole crosslinked network is almost unaffected by the presence of SiO2. When the SiO2 fraction increases to about 20 phr, there appears a new tan δ peak (α' transition) above the α transition. This could be because the crosslinking reaction took place only on a small scale and the formed network became gradually incomplete when the content of the particles exceeded some critical value, and the α' transition is attributed primarily to the motion of non-elastic network chains loosely attached to the three-dimensional network. However, at SiO2 loadings higher than 40 phr, the crosslinking density was kept basically constant. The α' transition is hindered by a restriction of the chain mobility due to SiO2. The different changes of α' transition depended on the two coupled effects of SiO2, including restricting the chain mobility and decreasing the crosslinking density. Correspondingly, with increasing the mobility of EPDM chains and SiO2-induced strengthening, the mechanical properties of EPDM composite are dramatically improved. With the addition of 20 phr of SiO2 in the EPDM, a 113% increase in the elongation at break, a 510% increase in the fracture energy, and a 283% increase in the tensile strength are achieved.

Metastates in Mean-Field Models with Random External Fields Generated by Markov Chains

NASA Astrophysics Data System (ADS)

Formentin, M.; Külske, C.; Reichenbachs, A.

2012-01-01

We extend the construction by Külske and Iacobelli of metastates in finite-state mean-field models in independent disorder to situations where the local disorder terms are a sample of an external ergodic Markov chain in equilibrium. We show that for non-degenerate Markov chains, the structure of the theorems is analogous to the case of i.i.d. variables when the limiting weights in the metastate are expressed with the aid of a CLT for the occupation time measure of the chain. As a new phenomenon we also show in a Potts example that for a degenerate non-reversible chain this CLT approximation is not enough, and that the metastate can have less symmetry than the symmetry of the interaction and a Gaussian approximation of disorder fluctuations would suggest.

A Game Theoretic Approach for Balancing Energy Consumption in Clustered Wireless Sensor Networks

PubMed Central

Lu, Yinzhi; Xiong, Lian; Tao, Yang; Zhong, Yuanchang

2017-01-01

Clustering is an effective topology control method in wireless sensor networks (WSNs), since it can enhance the network lifetime and scalability. To prolong the network lifetime in clustered WSNs, an efficient cluster head (CH) optimization policy is essential to distribute the energy among sensor nodes. Recently, game theory has been introduced to model clustering. Each sensor node is considered as a rational and selfish player which will play a clustering game with an equilibrium strategy. Then it decides whether to act as the CH according to this strategy for a tradeoff between providing required services and energy conservation. However, how to get the equilibrium strategy while maximizing the payoff of sensor nodes has rarely been addressed to date. In this paper, we present a game theoretic approach for balancing energy consumption in clustered WSNs. With our novel payoff function, realistic sensor behaviors can be captured well. The energy heterogeneity of nodes is considered by incorporating a penalty mechanism in the payoff function, so the nodes with more energy will compete for CHs more actively. We have obtained the Nash equilibrium (NE) strategy of the clustering game through convex optimization. Specifically, each sensor node can achieve its own maximal payoff when it makes the decision according to this strategy. Through plenty of simulations, our proposed game theoretic clustering is proved to have a good energy balancing performance and consequently the network lifetime is greatly enhanced. PMID:29149075

Multistability of second-order competitive neural networks with nondecreasing saturated activation functions.

PubMed

Nie, Xiaobing; Cao, Jinde

2011-11-01

In this paper, second-order interactions are introduced into competitive neural networks (NNs) and the multistability is discussed for second-order competitive NNs (SOCNNs) with nondecreasing saturated activation functions. Firstly, based on decomposition of state space, Cauchy convergence principle, and inequality technique, some sufficient conditions ensuring the local exponential stability of 2N equilibrium points are derived. Secondly, some conditions are obtained for ascertaining equilibrium points to be locally exponentially stable and to be located in any designated region. Thirdly, the theory is extended to more general saturated activation functions with 2r corner points and a sufficient criterion is given under which the SOCNNs can have (r+1)N locally exponentially stable equilibrium points. Even if there is no second-order interactions, the obtained results are less restrictive than those in some recent works. Finally, three examples with their simulations are presented to verify the theoretical analysis.

Access point selection game with mobile users using correlated equilibrium.

PubMed

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation.

Access Point Selection Game with Mobile Users Using Correlated Equilibrium

PubMed Central

Sohn, Insoo

2015-01-01

One of the most important issues in wireless local area network (WLAN) systems with multiple access points (APs) is the AP selection problem. Game theory is a mathematical tool used to analyze the interactions in multiplayer systems and has been applied to various problems in wireless networks. Correlated equilibrium (CE) is one of the powerful game theory solution concepts, which is more general than the Nash equilibrium for analyzing the interactions in multiplayer mixed strategy games. A game-theoretic formulation of the AP selection problem with mobile users is presented using a novel scheme based on a regret-based learning procedure. Through convergence analysis, we show that the joint actions based on the proposed algorithm achieve CE. Simulation results illustrate that the proposed algorithm is effective in a realistic WLAN environment with user mobility and achieves maximum system throughput based on the game-theoretic formulation. PMID:25785726

Evolutionary dynamics of group interactions on structured populations: a review

PubMed Central

Perc, Matjaž; Gómez-Gardeñes, Jesús; Szolnoki, Attila; Floría, Luis M.; Moreno, Yamir

2013-01-01

Interactions among living organisms, from bacteria colonies to human societies, are inherently more complex than interactions among particles and non-living matter. Group interactions are a particularly important and widespread class, representative of which is the public goods game. In addition, methods of statistical physics have proved valuable for studying pattern formation, equilibrium selection and self-organization in evolutionary games. Here, we review recent advances in the study of evolutionary dynamics of group interactions on top of structured populations, including lattices, complex networks and coevolutionary models. We also compare these results with those obtained on well-mixed populations. The review particularly highlights that the study of the dynamics of group interactions, like several other important equilibrium and non-equilibrium dynamical processes in biological, economical and social sciences, benefits from the synergy between statistical physics, network science and evolutionary game theory. PMID:23303223

Enhancing Electrophoretic Display Lifetime: Thiol-Polybutadiene Evaporation Barrier Property Response to Network Microstructure

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

Cook, Caitlyn Christian

An evaporation barrier is required to enhance the lifetime of electrophoretic deposition (EPD) displays. As EPD functions on the basis of reversible deposition and resuspension of colloids suspended in a solvent, evaporation of the solvent ultimately leads to device failure. Incorporation of a thiol-polybutadiene elastomer into EPD displays enabled display lifetime surpassing six months in counting and catalyzed rigid display transition into a flexible package. Final flexible display transition to mass production compels an electronic-ink approach to encapsulate display suspension within an elastomer shell. Final thiol-polybutadiene photosensitive resin network microstructure was idealized to be dense, homogeneous, and expose an elasticmore » response to deformation. Research at hand details an approach to understanding microstructural change within display elastomers. Polybutadiene-based resin properties are modified via polymer chain structure, with and without added aromatic urethane methacrylate difunctionality, and in measuring network response to variation in thiol and initiator concentration. Dynamic mechanical analysis results signify that cross-linked segments within a difunctionalized polybutadiene network were on average eight times more elastically active than that of linked segments within a non-functionalized polybutadiene network. Difunctionalized polybutadiene samples also showed a 2.5 times greater maximum elastic modulus than non-functionalized samples. Hybrid polymer composed of both polybutadiene chains encompassed TE-2000 stiffness and B-1000 elasticity for use in encapsulating display suspension. Later experiments measured kinetic and rheological response due to alteration in dithiol cross-linker chain length via real time Fourier transform infrared spectroscopy and real-time dynamic rheology. Distinct differences were discovered between dithiol resin systems, as maximum thiol conversion achieved in short and long chain length dithiols was 86% and 11%, respectively. Oscillatory real-time rheological experiments confirmed a more uniform network to better dissipate applied shear in short chain length dithiol systems, as long chain length dithiols relayed a steep internal stress build-up due to less cross-links and chain entanglements. Thorough understanding of network formation aids the production of a stronger and impermeable elastomeric barrier for preservation of EPD displays.« less

Microscale Mechanics of Actin Networks During Dynamic Assembly and Dissociation

NASA Astrophysics Data System (ADS)

Gurmessa, Bekele; Robertson-Anderson, Rae; Ross, Jennifer; Nguyen, Dan; Saleh, Omar

Actin is one of the key components of the cytoskeleton, enabling cells to move and divide while maintaining shape by dynamic polymerization, dissociation and crosslinking. Actin polymerization and network formation is driven by ATP hydrolysis and varies depending on the concentrations of actin monomers and crosslinking proteins. The viscoelastic properties of steady-state actin networks have been well-characterized, yet the mechanical properties of these non-equilibrium systems during dynamic assembly and disassembly remain to be understood. We use semipermeable microfluidic devices to induce in situ dissolution and re-polymerization of entangled and crosslinked actin networks, by varying ATP concentrations in real-time, while measuring the mechanical properties during disassembly and re-assembly. We use optical tweezers to sinusoidally oscillate embedded microspheres and measure the resulting force at set time-intervals and in different regions of the network during cyclic assembly/disassembly. We determine the time-dependent viscoelastic properties of non-equilibrium network intermediates and the reproducibility and homogeneity of network formation and dissolution. Results inform the role that cytoskeleton reorganization plays in the dynamic multifunctional mechanics of cells. NSF CAREER Award (DMR-1255446) and a Scialog Collaborative Innovation Award funded by Research Corporation for Scientific Advancement (Grant No. 24192).

Two-echelon logistics service supply chain decision game considering quality supervision

NASA Astrophysics Data System (ADS)

Shi, Jiaying

2017-10-01

Due to the increasing importance of supply chain logistics service, we established the Stackelberg game model between single integrator and single subcontractors under decentralized and centralized circumstances, and found that logistics services integrators as a leader prefer centralized decision-making but logistics service subcontractors tend to the decentralized decision-making. Then, we further analyzed why subcontractor chose to deceive and rebuilt a principal-agent game model to monitor the logistics services quality of them. Mixed Strategy Nash equilibrium and related parameters were discussed. The results show that strengthening the supervision and coordination can improve the quality level of logistics service supply chain.

Shocks, Rarefaction Waves, and Current Fluctuations for Anharmonic Chains

DOE PAGES

Mendl, Christian B.; Spohn, Herbert

2016-10-04

The nonequilibrium dynamics of anharmonic chains is studied by imposing an initial domain-wall state, in which the two half lattices are prepared in equilibrium with distinct parameters. Here, we analyse the Riemann problem for the corresponding Euler equations and, in specific cases, compare with molecular dynamics. Additionally, the fluctuations of time-integrated currents are investigated. In analogy with the KPZ equation, their typical fluctuations should be of size t 1/3 and have a Tracy–Widom GUE distributed amplitude. The proper extension to anharmonic chains is explained and tested through molecular dynamics. Our results are calibrated against the stochastic LeRoux lattice gas.

Free energy landscapes of short peptide chains using adaptively biased molecular dynamics

NASA Astrophysics Data System (ADS)

Karpusenka, Vadzim; Babin, Volodymyr; Roland, Christopher; Sagui, Celeste

2009-03-01

We present the results of a computational study of the free energy landscapes of short polypeptide chains, as a function of several reaction coordinates meant to distinguish between several known types of helices. The free energy landscapes were calculated using the recently developed adaptively biased molecular dynamics method followed up with equilibrium ``umbrella correction'' runs. Specific polypeptides investigated include small chains of pure and mixed alanine, glutamate, leucine, lysine and methionine (all amino acids with strong helix-forming propensities), as well as glycine, proline(having a low helix forming propensities), tyrosine, serine and arginine. Our results are consistent with the existing experimental and other theoretical evidence.

Canadian High Arctic Ionospheric Network (CHAIN)

NASA Astrophysics Data System (ADS)

Jayachandran, P. T.; Langley, R. B.; MacDougall, J. W.; Mushini, S. C.; Pokhotelov, D.; Hamza, A. M.; Mann, I. R.; Milling, D. K.; Kale, Z. C.; Chadwick, R.; Kelly, T.; Danskin, D. W.; Carrano, C. S.

2009-02-01

Polar cap ionospheric measurements are important for the complete understanding of the various processes in the solar wind-magnetosphere-ionosphere system as well as for space weather applications. Currently, the polar cap region is lacking high temporal and spatial resolution ionospheric measurements because of the orbit limitations of space-based measurements and the sparse network providing ground-based measurements. Canada has a unique advantage in remedying this shortcoming because it has the most accessible landmass in the high Arctic regions, and the Canadian High Arctic Ionospheric Network (CHAIN) is designed to take advantage of Canadian geographic vantage points for a better understanding of the Sun-Earth system. CHAIN is a distributed array of ground-based radio instruments in the Canadian high Arctic. The instrument components of CHAIN are 10 high data rate Global Positioning System ionospheric scintillation and total electron content monitors and six Canadian Advanced Digital Ionosondes. Most of these instruments have been sited within the polar cap region except for two GPS reference stations at lower latitudes. This paper briefly overviews the scientific capabilities, instrument components, and deployment status of CHAIN. This paper also reports a GPS signal scintillation episode associated with a magnetospheric impulse event. More details of the CHAIN project and data can be found at http://chain.physics.unb.ca/chain.

A new nuclide transport model in soil in the GENII-LIN health physics code

NASA Astrophysics Data System (ADS)

Teodori, F.

2017-11-01

The nuclide soil transfer model, originally included in the GENII-LIN software system, was intended for residual contamination from long term activities and from waste form degradation. Short life nuclides were supposed absent or at equilibrium with long life parents. Here we present an enhanced soil transport model, where short life nuclide contributions are correctly accounted. This improvement extends the code capabilities to handle incidental release of contaminant to soil, by evaluating exposure since the very beginning of the contamination event, before the radioactive decay chain equilibrium is reached.

Equilibrium vortex structures of type-II/1 superconducting films with washboard pinning landscapes

NASA Astrophysics Data System (ADS)

Wei, C. A.; Xu, X. B.; Xu, X. N.; Wang, Z. H.; Gu, M.

2018-05-01

We numerically study the equilibrium vortex structures of type-II/1 superconducting films with a periodic quasi-one-dimensional corrugated substrate. We show as a function of substrate period and pinning strength that, the vortex system displays a variety of vortex phases including arrays consisted of vortex clumps with different morphologies, ordered vortex stripes parallel and perpendicular to pinning troughs, and ordered one-dimensional vortex chains. Our simulations are helpful in understanding the structural modulations for extensive systems with both competing interactions and competing periodicities.

Vapor-liquid equilibrium and critical asymmetry of square well and short square well chain fluids.

PubMed

Li, Liyan; Sun, Fangfang; Chen, Zhitong; Wang, Long; Cai, Jun

2014-08-07

The critical behavior of square well fluids with variable interaction ranges and of short square well chain fluids have been investigated by grand canonical ensemble Monte Carlo simulations. The critical temperatures and densities were estimated by a finite-size scaling analysis with the help of histogram reweighting technique. The vapor-liquid coexistence curve in the near-critical region was determined using hyper-parallel tempering Monte Carlo simulations. The simulation results for coexistence diameters show that the contribution of |t|(1-α) to the coexistence diameter dominates the singular behavior in all systems investigated. The contribution of |t|(2β) to the coexistence diameter is larger for the system with a smaller interaction range λ. While for short square well chain fluids, longer the chain length, larger the contribution of |t|(2β). The molecular configuration greatly influences the critical asymmetry: a short soft chain fluid shows weaker critical asymmetry than a stiff chain fluid with same chain length.

Synchronization from Second Order Network Connectivity Statistics

PubMed Central

Zhao, Liqiong; Beverlin, Bryce; Netoff, Theoden; Nykamp, Duane Q.

2011-01-01

We investigate how network structure can influence the tendency for a neuronal network to synchronize, or its synchronizability, independent of the dynamical model for each neuron. The synchrony analysis takes advantage of the framework of second order networks, which defines four second order connectivity statistics based on the relative frequency of two-connection network motifs. The analysis identifies two of these statistics, convergent connections, and chain connections, as highly influencing the synchrony. Simulations verify that synchrony decreases with the frequency of convergent connections and increases with the frequency of chain connections. These trends persist with simulations of multiple models for the neuron dynamics and for different types of networks. Surprisingly, divergent connections, which determine the fraction of shared inputs, do not strongly influence the synchrony. The critical role of chains, rather than divergent connections, in influencing synchrony can be explained by their increasing the effective coupling strength. The decrease of synchrony with convergent connections is primarily due to the resulting heterogeneity in firing rates. PMID:21779239

Coopetitive Supply Chain Relationship Model: Application to the Smartphone Manufacturing Network.

PubMed

Kwok, Jeremy Jie Ming; Lee, Dong-Yup

2015-01-01

Previous researches for understanding supply chain relationship have mostly focused on its vertical collaboration between buyers and suppliers. However, there have been some instances of volatile and stable collaborative relationships amongst competitors such as Apple-Samsung product manufacturer-component supplier relationship and airline alliances, respectively, which is recognized as coopetition. Even though there have been several qualitative studies and a number of game theory models on coopetition, it is rare to find any attempts on quantitative characterization of such coopetitive dynamic behavior in supply chain relationship. Hence, in this work, we formulated a MINLP model mathematically representing coopetitive relationships in a cost efficient supply chain network. In particular, the coopetition factor was newly introduced to measure the degree of coopetition among supply chain players and determine the optimal level of coopetition to engage in. The utility and practicality of the model were strongly demonstrated using a case study of a hypothetical smartphone supply chain network under different scenarios, thus proposing their strategically viable optimal interactions. Therefore, this exploratory study can herald a new era of global coopetitive business.

Coopetitive Supply Chain Relationship Model: Application to the Smartphone Manufacturing Network

PubMed Central

Kwok, Jeremy Jie Ming; Lee, Dong-Yup

2015-01-01

Previous researches for understanding supply chain relationship have mostly focused on its vertical collaboration between buyers and suppliers. However, there have been some instances of volatile and stable collaborative relationships amongst competitors such as Apple-Samsung product manufacturer-component supplier relationship and airline alliances, respectively, which is recognized as coopetition. Even though there have been several qualitative studies and a number of game theory models on coopetition, it is rare to find any attempts on quantitative characterization of such coopetitive dynamic behavior in supply chain relationship. Hence, in this work, we formulated a MINLP model mathematically representing coopetitive relationships in a cost efficient supply chain network. In particular, the coopetition factor was newly introduced to measure the degree of coopetition among supply chain players and determine the optimal level of coopetition to engage in. The utility and practicality of the model were strongly demonstrated using a case study of a hypothetical smartphone supply chain network under different scenarios, thus proposing their strategically viable optimal interactions. Therefore, this exploratory study can herald a new era of global coopetitive business. PMID:26186227

Acid-base equilibrium dynamics in methanol and dimethyl sulfoxide probed by two-dimensional infrared spectroscopy.

PubMed

Lee, Chiho; Son, Hyewon; Park, Sungnam

2015-07-21

Two-dimensional infrared (2DIR) spectroscopy, which has been proven to be an excellent experimental method for studying thermally-driven chemical processes, was successfully used to investigate the acid dissociation equilibrium of HN3 in methanol (CH3OH) and dimethyl sulfoxide (DMSO) for the first time. Our 2DIR experimental results indicate that the acid-base equilibrium occurs on picosecond timescales in CH3OH but that it occurs on much longer timescales in DMSO. Our results imply that the different timescales of the acid-base equilibrium originate from different proton transfer mechanisms between the acidic (HN3) and basic (N3(-)) species in CH3OH and DMSO. In CH3OH, the acid-base equilibrium is assisted by the surrounding CH3OH molecules which can directly donate H(+) to N3(-) and accept H(+) from HN3 and the proton migrates through the hydrogen-bonded chain of CH3OH. On the other hand, the acid-base equilibrium in DMSO occurs through the mutual diffusion of HN3 and N3(-) or direct proton transfer. Our 2DIR experimental results corroborate different proton transfer mechanisms in the acid-base equilibrium in protic (CH3OH) and aprotic (DMSO) solvents.

Static network analysis of a pork supply chain in Northern Germany-Characterisation of the potential spread of infectious diseases via animal movements.

PubMed

Büttner, Kathrin; Krieter, Joachim; Traulsen, Arne; Traulsen, Imke

2013-07-01

Transport of live animals is a major risk factor in the spread of infectious diseases between holdings. The present study analysed the pork supply chain of a producer community in Northern Germany. The structure of trade networks can be characterised by carrying out a network analysis. To identify holdings with a central position in this directed network of pig production, several parameters describing these properties were measured (in-degree, out-degree, ingoing and outgoing infection chain, betweenness centrality and ingoing and outgoing closeness centrality). To obtain the importance of the different holding types (multiplier, farrowing farms, finishing farms and farrow-to-finishing farms) within the pyramidal structure of the pork supply chain, centrality parameters were calculated for the entire network as well as for the individual holding types. Using these centrality parameters, two types of holdings could be identified. In the network studied, finishing and farrow-to-finishing farms were more likely to be infected due to the high number of ingoing trade contacts. Due to the high number of outgoing trade contacts multipliers and farrowing farms had an increased risk to spread a disease to other holdings. However, the results of the centrality parameters degree and infection chain were not always consistent, such that the indirect trade contacts should be taken into consideration to understand the real importance of a holding in spreading or contracting an infection. Furthermore, all calculated parameters showed a highly right-skewed distribution. Networks with such a degree distribution are considered to be highly resistant concerning the random removal of nodes. But by strategic removal of the most central holdings, e.g. by trade restrictions or selective vaccination or culling, the network structure can be changed efficiently and thus decompose into fragments. Such a fragmentation of the trade networks is of particular importance from an epidemiological perspective. Copyright © 2013 Elsevier B.V. All rights reserved.

Global exponential stability of BAM neural networks with time-varying delays and diffusion terms

NASA Astrophysics Data System (ADS)

Wan, Li; Zhou, Qinghua

2007-11-01

The stability property of bidirectional associate memory (BAM) neural networks with time-varying delays and diffusion terms are considered. By using the method of variation parameter and inequality technique, the delay-independent sufficient conditions to guarantee the uniqueness and global exponential stability of the equilibrium solution of such networks are established.

Polymer scaling and dynamics in steady-state sedimentation at infinite Péclet number.

PubMed

Lehtola, V; Punkkinen, O; Ala-Nissila, T

2007-11-01

We consider the static and dynamical behavior of a flexible polymer chain under steady-state sedimentation using analytic arguments and computer simulations. The model system comprises a single coarse-grained polymer chain of N segments, which resides in a Newtonian fluid as described by the Navier-Stokes equations. The chain is driven into nonequilibrium steady state by gravity acting on each segment. The equations of motion for the segments and the Navier-Stokes equations are solved simultaneously using an immersed boundary method, where thermal fluctuations are neglected. To characterize the chain conformation, we consider its radius of gyration RG(N). We find that the presence of gravity explicitly breaks the spatial symmetry leading to anisotropic scaling of the components of RG with N along the direction of gravity RG, parallel and perpendicular to it RG, perpendicular, respectively. We numerically estimate the corresponding anisotropic scaling exponents nu parallel approximately 0.79 and nu perpendicular approximately 0.45, which differ significantly from the equilibrium scaling exponent nue=0.588 in three dimensions. This indicates that on the average, the chain becomes elongated along the sedimentation direction for large enough N. We present a generalization of the Flory scaling argument, which is in good agreement with the numerical results. It also reveals an explicit dependence of the scaling exponents on the Reynolds number. To study the dynamics of the chain, we compute its effective diffusion coefficient D(N), which does not contain Brownian motion. For the range of values of N used here, we find that both the parallel and perpendicular components of D increase with the chain length N, in contrast to the case of thermal diffusion in equilibrium. This is caused by the fluid-driven fluctuations in the internal configuration of the polymer that are magnified as polymer size becomes larger.

Water-stable helical structure of tertiary amides of bicyclic β-amino acid bearing 7-azabicyclo[2.2.1]heptane. Full control of amide cis-trans equilibrium by bridgehead substitution.

PubMed

Hosoya, Masahiro; Otani, Yuko; Kawahata, Masatoshi; Yamaguchi, Kentaro; Ohwada, Tomohiko

2010-10-27

Helical structures of oligomers of non-natural β-amino acids are significantly stabilized by intramolecular hydrogen bonding between main-chain amide moieties in many cases, but the structures are generally susceptible to the environment; that is, helices may unfold in protic solvents such as water. For the generation of non-hydrogen-bonded ordered structures of amides (tertiary amides in most cases), control of cis-trans isomerization is crucial, even though there is only a small sterical difference with respect to cis and trans orientations. We have established methods for synthesis of conformationally constrained β-proline mimics, that is, bridgehead-substituted 7-azabicyclo[2.2.1]heptane-2-endo-carboxylic acids. Our crystallographic, 1D- and 2D-NMR, and CD spectroscopic studies in solution revealed that a bridgehead methoxymethyl substituent completely biased the cis-trans equilibrium to the cis-amide structure along the main chain, and helical structures based on the cis-amide linkage were generated independently of the number of residues, from the minimalist dimer through the tetramer, hexamer, and up to the octamer, and irrespective of the solvent (e.g., water, alcohol, halogenated solvents, and cyclohexane). Generality of the control of the amide equilibrium by bridgehead substitution was also examined.

Equilibrium Polymerization of Butyl Methacrylate in Bulk and in Nanopore Confinement

NASA Astrophysics Data System (ADS)

Tian, Qian; Simon, Sindee

The equilibrium between monomer and polymer in free radical polymerization can be shifted towards monomer under nanoconfinement. This decrease in ceiling temperature is due to a decrease in the entropy associated with the constrained polymer chains, resulting in a larger negative change in entropy of reaction. Here, we investigate the equilibrium polymerization of butyl methacrylate (BMA) in bulk and in nanopore confinement with differential scanning calorimetry (DSC) using di-tert-butyl peroxide (DTBP) as initiator. This system has several advantages compare to the previously studied system of methyl methacrylate (MMA) initiated with 2,2'-azo-bis-isobutyronitrile (AIBN), namely, a reduced rate of reaction, higher boiling point of monomer, and higher initiator utilization temperature range, all of which facilitate the study of the reaction at high temperatures near the ceiling temperature. Interestingly, for BMA, there is no change in limiting conversion between material reacted in bulk and that in controlled pore glass having pore diameters of 7.5 and 50 nm. This unexpected result may be due to the greater flexibility of the PBMA chains compared to PMMA, suggesting that in the BMA/PBMA system, the degree of confinement is relatively low. Future studies will continue to investigate how the entropy change on reaction is affected by confinement.

Reentrant equilibrium disordering in nanoparticle–polymer mixtures

DOE PAGES

Meng, Dong; Kumar, Sanat K.; Grest, Gary S.; ...

2017-01-31

A large body of experimental work has established that athermal colloid/polymer mixtures undergo a sequence of transitions from a disordered fluid state to a colloidal crystal to a second disordered phase with increasing polymer concentration. These transitions are driven by polymer-mediated interparticle attraction, which is a function of both the polymer density and size. It has been posited that the disordered state at high polymer density is a consequence of strong interparticle attractions that kinetically inhibit the formation of the colloidal crystal, i.e., the formation of a non-equilibrium gel phase interferes with crystallization. Here we use molecular dynamics simulations andmore » density functional theory on polymers and nanoparticles (NPs) of comparable size and show that the crystal-disordered phase coexistence at high polymer density for sufficiently long chains corresponds to an equilibrium thermodynamic phase transition. While the crystal is, indeed, stabilized at intermediate polymer density by polymer-induced intercolloid attractions, it is destabilized at higher densities because long chains lose significant configurational entropy when they are forced to occupy all of the crystal voids. Finally, our results are in quantitative agreement with existing experimental data and show that, at least in the nanoparticle limit of sufficiently small colloidal particles, the crystal phase only has a modest range of thermodynamic stability.« less

The Worst-Case Weighted Multi-Objective Game with an Application to Supply Chain Competitions

PubMed Central

Qu, Shaojian; Ji, Ying

2016-01-01

In this paper, we propose a worst-case weighted approach to the multi-objective n-person non-zero sum game model where each player has more than one competing objective. Our “worst-case weighted multi-objective game” model supposes that each player has a set of weights to its objectives and wishes to minimize its maximum weighted sum objectives where the maximization is with respect to the set of weights. This new model gives rise to a new Pareto Nash equilibrium concept, which we call “robust-weighted Nash equilibrium”. We prove that the robust-weighted Nash equilibria are guaranteed to exist even when the weight sets are unbounded. For the worst-case weighted multi-objective game with the weight sets of players all given as polytope, we show that a robust-weighted Nash equilibrium can be obtained by solving a mathematical program with equilibrium constraints (MPEC). For an application, we illustrate the usefulness of the worst-case weighted multi-objective game to a supply chain risk management problem under demand uncertainty. By the comparison with the existed weighted approach, we show that our method is more robust and can be more efficiently used for the real-world applications. PMID:26820512

Lysozyme adsorption in pH-responsive hydrogel thin-films: the non-trivial role of acid-base equilibrium.

PubMed

Narambuena, Claudio F; Longo, Gabriel S; Szleifer, Igal

2015-09-07

We develop and apply a molecular theory to study the adsorption of lysozyme on weak polyacid hydrogel films. The theory explicitly accounts for the conformation of the network, the structure of the proteins, the size and shape of all the molecular species, their interactions as well as the chemical equilibrium of each titratable unit of both the protein and the polymer network. The driving forces for adsorption are the electrostatic attractions between the negatively charged network and the positively charged protein. The adsorption is a non-monotonic function of the solution pH, with a maximum in the region between pH 8 and 9 depending on the salt concentration of the solution. The non-monotonic adsorption is the result of increasing negative charge of the network with pH, while the positive charge of the protein decreases. At low pH the network is roughly electroneutral, while at sufficiently high pH the protein is negatively charged. Upon adsorption, the acid-base equilibrium of the different amino acids of the protein shifts in a nontrivial fashion that depends critically on the particular kind of residue and solution composition. Thus, the proteins regulate their charge and enhance adsorption under a wide range of conditions. In particular, adsorption is predicted above the protein isoelectric point where both the solution lysozyme and the polymer network are negatively charged. This behavior occurs because the pH in the interior of the gel is significantly lower than that in the bulk solution and it is also regulated by the adsorption of the protein in order to optimize protein-gel interactions. Under high pH conditions we predict that the protein changes its charge from negative in the solution to positive within the gel. The change occurs within a few nanometers at the interface of the hydrogel film. Our predictions show the non-trivial interplay between acid-base equilibrium, physical interactions and molecular organization under nanoconfined conditions, which leads to non-trivial adsorption behavior that is qualitatively different from what would be predicted from the state of the proteins in the bulk solution.

Viscoplastic fracture transition of a biopolymer gel.

PubMed

Frieberg, Bradley R; Garatsa, Ray-Shimry; Jones, Ronald L; Bachert, John O; Crawshaw, Benjamin; Liu, X Michael; Chan, Edwin P

2018-06-13

Physical gels are swollen polymer networks consisting of transient crosslink junctions associated with hydrogen or ionic bonds. Unlike covalently crosslinked gels, these physical crosslinks are reversible thus enabling these materials to display highly tunable and dynamic mechanical properties. In this work, we study the polymer composition effects on the fracture behavior of a gelatin gel, which is a thermoreversible biopolymer gel consisting of denatured collagen chains bridging physical network junctions formed from triple helices. Below the critical volume fraction for chain entanglement, which we confirm via neutron scattering measurements, we find that the fracture behavior is consistent with a viscoplastic type process characterized by hydrodynamic friction of individual polymer chains through the polymer mesh to show that the enhancement in fracture scales inversely with the squared of the mesh size of the gelatin gel network. Above this critical volume fraction, the fracture process can be described by the Lake-Thomas theory that considers fracture as a chain scission process due to chain entanglements.

Transient response of nonlinear polymer networks: A kinetic theory

NASA Astrophysics Data System (ADS)

Vernerey, Franck J.

2018-06-01

Dynamic networks are found in a majority of natural materials, but also in engineering materials, such as entangled polymers and physically cross-linked gels. Owing to their transient bond dynamics, these networks display a rich class of behaviors, from elasticity, rheology, self-healing, or growth. Although classical theories in rheology and mechanics have enabled us to characterize these materials, there is still a gap in our understanding on how individuals (i.e., the mechanics of each building blocks and its connection with others) affect the emerging response of the network. In this work, we introduce an alternative way to think about these networks from a statistical point of view. More specifically, a network is seen as a collection of individual polymer chains connected by weak bonds that can associate and dissociate over time. From the knowledge of these individual chains (elasticity, transient attachment, and detachment events), we construct a statistical description of the population and derive an evolution equation of their distribution based on applied deformation and their local interactions. We specifically concentrate on nonlinear elastic response that follows from the strain stiffening response of individual chains of finite size. Upon appropriate averaging operations and using a mean field approximation, we show that the distribution can be replaced by a so-called chain distribution tensor that is used to determine important macroscopic measures such as stress, energy storage and dissipation in the network. Prediction of the kinetic theory are then explored against known experimental measurement of polymer responses under uniaxial loading. It is found that even under the simplest assumptions of force-independent chain kinetics, the model is able to reproduce complex time-dependent behaviors of rubber and self-healing supramolecular polymers.

DCBRP: a deterministic chain-based routing protocol for wireless sensor networks.

PubMed

Marhoon, Haydar Abdulameer; Mahmuddin, M; Nor, Shahrudin Awang

2016-01-01

Wireless sensor networks (WSNs) are a promising area for both researchers and industry because of their various applications The sensor node expends the majority of its energy on communication with other nodes. Therefore, the routing protocol plays an important role in delivering network data while minimizing energy consumption as much as possible. The chain-based routing approach is superior to other approaches. However, chain-based routing protocols still expend substantial energy in the Chain Head (CH) node. In addition, these protocols also have the bottleneck issues. A novel routing protocol which is Deterministic Chain-Based Routing Protocol (DCBRP). DCBRP consists of three mechanisms: Backbone Construction Mechanism, Chain Head Selection (CHS), and the Next Hop Connection Mechanism. The CHS mechanism is presented in detail, and it is evaluated through comparison with the CCM and TSCP using an ns-3 simulator. It show that DCBRP outperforms both CCM and TSCP in terms of end-to-end delay by 19.3 and 65%, respectively, CH energy consumption by 18.3 and 23.0%, respectively, overall energy consumption by 23.7 and 31.4%, respectively, network lifetime by 22 and 38%, respectively, and the energy*delay metric by 44.85 and 77.54%, respectively. DCBRP can be used in any deterministic node deployment applications, such as smart cities or smart agriculture, to reduce energy depletion and prolong the lifetimes of WSNs.

Effect of chain rigidity on network architecture and deformation behavior of glassy polymer networks

NASA Astrophysics Data System (ADS)

Knowles, Kyler Reser

Processing carbon fiber composite laminates creates molecular-level strains in the thermoset matrix upon curing and cooling which can lead to failures such as geometry deformations, micro-cracking, and other issues. It is known strain creation is attributed to the significant volume and physical state changes undergone by the polymer matrix throughout the curing process, though storage and relaxation of cure-induced strains remain poorly understood. This dissertation establishes two approaches to address the issue. The first establishes testing methods to simultaneously measure key volumetric properties of a carbon fiber composite laminate and its polymer matrix. The second approach considers the rigidity of the polymer matrix in regards to strain storage and relaxation mechanisms which ultimately control composite performance throughout manufacturing and use. Through the use of a non-contact, full-field strain measurement technique known as digital image correlation (DIC), we describe and implement useful experiments which quantify matrix and composite parameters necessary for simulation efforts and failure models. The methods are compared to more traditional techniques and show excellent correlation. Further, we established relationships which represent matrix-fiber compatibility in regards to critical processing constraints. The second approach involves a systematic study of epoxy-amine networks which are chemically-similar but differ in chain segment rigidity. Prior research has investigated the isomer effect of glassy polymers, showing sizeable differences in thermal, volumetric, physical, and mechanical properties. This work builds on these themes and shows the apparent isomer effect is rather an effect of chain rigidity. Indeed, it was found that structurally-dissimilar polymer networks exhibit very similar properties as a consequence of their shared average network rigidity. Differences in chain packing, as a consequence of chain rigidity, were shown to alter the physical, volumetric, and mechanical properties of the glassy networks. Chain rigidity was found to directly control deformation mechanisms, which were related to the yielding behavior of the epoxy network series. The unique benefit to our approach is the ability to separate the role of rigidity - an intramolecular parameter - from intermolecular phenomena which otherwise influence network properties.

Computer Recreations.

ERIC Educational Resources Information Center

Dewdney, A. K.

1988-01-01

Describes the creation of the computer program "BOUNCE," designed to simulate a weighted piston coming into equilibrium with a cloud of bouncing balls. The model follows the ideal gas law. Utilizes the critical event technique to create the model. Discusses another program, "BOOM," which simulates a chain reaction. (CW)

A new PIC noise reduction technique

NASA Astrophysics Data System (ADS)

Barnes, D. C.

2014-10-01

Numerical solution of the Vlasov equation is considered in a general situation in which there is an underlying static solution (equilibrium). There are no further assumptions about dimensionality, smallenss of orbits, or disparate time scales. The semi-characteristic (SC) method for Vlasov solution is described. The usual characteristics of the equation, which are the single particle orbits, are modified in such a way that the equilibrium phase-space flow is removed. In this way, the shot noise introduced by the usual discrete particle representation of the equilibrium is static in time and can be removed completely by subtraction. An almost exact algorithm for this is based on the observation that a (infinitesimal or) discrete time step of any equilibrium MC realization is again a realization of the equilibrium, building up strings of associated simulation particles. In this way, the only added discretization error arises from the need to extrapolate backward in time the chain end points one dt using a canonical transformation. Previously developed energy-conserving time-implicit methods are applied without modification. 1D ES examples of Landau damping and velocity-space instability are given to illustrate the method.

The Impacts of Regulations and Financial Development on the Operations of Supply Chains with Greenhouse Gas Emissions

PubMed Central

Xiao, Zhuang; Tian, Yixiang; Yuan, Zheng

2018-01-01

To establish a micro foundation to understand the impacts of greenhouse gas (GHG) emission regulations and financial development levels on firms’ GHG emissions, we build a two-stage dynamic game model to incorporate GHG emission regulations (in terms of an emission tax) and financial development (represented by the corresponding financing cost) into a two-echelon supply chain. With the subgame perfect equilibrium, we identify the conditions to determine whether an emission regulatory policy and/or financial development can affect GHG emissions in the supply chain. We also reveal the impacts of the strictness of GHG emission regulation, the financial development level, and the unit GHG emission rate on the operations of the supply chain and the corresponding profitability implications. Managerial insights are also discussed. PMID:29470451

Thermodynamics of enzyme-catalyzed esterifications: II. Levulinic acid esterification with short-chain alcohols.

PubMed

Altuntepe, Emrah; Emel'yanenko, Vladimir N; Forster-Rotgers, Maximilian; Sadowski, Gabriele; Verevkin, Sergey P; Held, Christoph

2017-10-01

Levulinic acid was esterified with methanol, ethanol, and 1-butanol with the final goal to predict the maximum yield of these equilibrium-limited reactions as function of medium composition. In a first step, standard reaction data (standard Gibbs energy of reaction Δ R g 0 ) were determined from experimental formation properties. Unexpectedly, these Δ R g 0 values strongly deviated from data obtained with classical group contribution methods that are typically used if experimental standard data is not available. In a second step, reaction equilibrium concentrations obtained from esterification catalyzed by Novozym 435 at 323.15 K were measured, and the corresponding activity coefficients of the reacting agents were predicted with perturbed-chain statistical associating fluid theory (PC-SAFT). The so-obtained thermodynamic activities were used to determine Δ R g 0 at 323.15 K. These results could be used to cross-validate Δ R g 0 from experimental formation data. In a third step, reaction-equilibrium experiments showed that equilibrium position of the reactions under consideration depends strongly on the concentration of water and on the ratio of levulinic acid: alcohol in the initial reaction mixtures. The maximum yield of the esters was calculated using Δ R g 0 data from this work and activity coefficients of the reacting agents predicted with PC-SAFT for varying feed composition of the reaction mixtures. The use of the new Δ R g 0 data combined with PC-SAFT allowed good agreement to the measured yields, while predictions based on Δ R g 0 values obtained with group contribution methods showed high deviations to experimental yields.

Optimizing pricing and ordering strategies in a three-level supply chain under return policy

NASA Astrophysics Data System (ADS)

Noori-daryan, Mahsa; Taleizadeh, Ata Allah

2018-03-01

This paper develops an economic production quantity model in a three-echelon supply chain composing of a supplier, a manufacturer and a wholesaler under two scenarios. As the first scenario, we consider a return contract between the outside supplier and the supplier and also between the manufacturer and the wholesaler, but in the second one, the return policy between the manufacturer and the wholesaler is not applied. Here, it is assumed that shortage is permitted and demand is price-sensitive. The principal goal of the research is to maximize the total profit of the chain by optimizing the order quantity of the supplier and the selling prices of the manufacturer and the wholesaler. Nash-equilibrium approach is considered between the chain members. In the end, a numerical example is presented to clarify the applicability of the introduced model and compare the profit of the chain under two scenarios.

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

Harstad, E. N.; Harlow, Francis Harvey,; Schreyer, H. L.

Our goal is to develop constitutive relations for the behavior of a solid polymer during high-strain-rate deformations. In contrast to the classic thermodynamic techniques for deriving stress-strain response in static (equilibrium) circumstances, we employ a statistical-mechanics approach, in which we evolve a probability distribution function (PDF) for the velocity fluctuations of the repeating units of the chain. We use a Langevin description for the dynamics of a single repeating unit and a Lioville equation to describe the variations of the PDF. Moments of the PDF give the conservation equations for a single polymer chain embedded in other similar chains. Tomore » extract single-chain analytical constitutive relations these equations have been solved for representative loading paths. By this process we discover that a measure of nonuniform chain link displacement serves this purpose very well. We then derive an evolution equation for the descriptor function, with the result being a history-dependent constitutive relation.« less

Internal friction and mode relaxation in a simple chain model.

PubMed

Fugmann, S; Sokolov, I M

2009-12-21

We consider the equilibrium relaxation properties of the end-to-end distance and of the principal components in a one-dimensional polymer chain model with nonlinear interaction between the beads. While for the single-well potentials these properties are similar to the ones of a Rouse chain, for the double-well interaction potentials, modeling internal friction, they differ vastly from the ones of the harmonic chain at intermediate times and intermediate temperatures. This minimal description within a one-dimensional model mimics the relaxation properties found in much more complex polymer systems. Thus, the relaxation time of the end-to-end distance may grow by orders of magnitude at intermediate temperatures. The principal components (whose directions are shown to coincide with the normal modes of the harmonic chain, whatever interaction potential is assumed) not only display larger relaxation times but also subdiffusive scaling.

Direct Investigation of Slow Correlated Dynamics in Proteins via Dipolar Interactions

PubMed Central

Fenwick, R. Bryn; Schwieters, Charles D.; Vögeli, Beat

2016-01-01

The synchronization of native state motions as they transition between microstates influences catalysis kinetics, mediates allosteric interactions and reduces the conformational entropy of proteins. However, it has proven difficult to describe native microstates because they are usually minimally frustrated and may interconvert on the μs-ms time scale. Direct observation of concerted equilibrium fluctuations would therefore be an important tool for describing protein native states. Here we propose a strategy that relates NMR cross-correlated relaxation (CCR) rates between dipolar interactions to residual dipolar couplings (RDCs) of individual consecutive HN–N and Hα–Cα bonds, which act as a proxy for the peptide planes and the side chains respectively. Using Xplor-NIH ensemble structure calculations restrained with the RDC and CCR data we observe collective motions on time scales slower than nanoseconds in the backbone for GB3. To directly access the correlations from CCR we develop a structure-free data analysis. The resulting dynamic correlation map is consistent with the ensemble-restrained simulations and reveals a complex network. In general we find that the bond motions are on average slightly correlated, and that the local environment dominates many observations. Despite this, some patterns are typical over entire secondary structure elements. In the β-sheet, nearly all bonds are weakly correlated and there is an approximately binary alternation in correlation intensity corresponding to the solvent exposure/shielding alternation of the side chains. For α-helices there is also a weak correlation in the HN-N bonds and the degree of correlation involving Hα-Cα bonds is directly affected by side-chain fluctuations, while loops show complex and non-uniform behavior. PMID:27331619

The diminishing role of hubs in dynamical processes on complex networks.

PubMed

Quax, Rick; Apolloni, Andrea; Sloot, Peter M A

2013-11-06

It is notoriously difficult to predict the behaviour of a complex self-organizing system, where the interactions among dynamical units form a heterogeneous topology. Even if the dynamics of each microscopic unit is known, a real understanding of their contributions to the macroscopic system behaviour is still lacking. Here, we develop information-theoretical methods to distinguish the contribution of each individual unit to the collective out-of-equilibrium dynamics. We show that for a system of units connected by a network of interaction potentials with an arbitrary degree distribution, highly connected units have less impact on the system dynamics when compared with intermediately connected units. In an equilibrium setting, the hubs are often found to dictate the long-term behaviour. However, we find both analytically and experimentally that the instantaneous states of these units have a short-lasting effect on the state trajectory of the entire system. We present qualitative evidence of this phenomenon from empirical findings about a social network of product recommendations, a protein-protein interaction network and a neural network, suggesting that it might indeed be a widespread property in nature.

Acceleration of Convergence to Equilibrium in Markov Chains by Breaking Detailed Balance

NASA Astrophysics Data System (ADS)

Kaiser, Marcus; Jack, Robert L.; Zimmer, Johannes

2017-07-01

We analyse and interpret the effects of breaking detailed balance on the convergence to equilibrium of conservative interacting particle systems and their hydrodynamic scaling limits. For finite systems of interacting particles, we review existing results showing that irreversible processes converge faster to their steady state than reversible ones. We show how this behaviour appears in the hydrodynamic limit of such processes, as described by macroscopic fluctuation theory, and we provide a quantitative expression for the acceleration of convergence in this setting. We give a geometrical interpretation of this acceleration, in terms of currents that are antisymmetric under time-reversal and orthogonal to the free energy gradient, which act to drive the system away from states where (reversible) gradient-descent dynamics result in slow convergence to equilibrium.

Robustness analysis of uncertain dynamical neural networks with multiple time delays.

PubMed

Senan, Sibel

2015-10-01

This paper studies the problem of global robust asymptotic stability of the equilibrium point for the class of dynamical neural networks with multiple time delays with respect to the class of slope-bounded activation functions and in the presence of the uncertainties of system parameters of the considered neural network model. By using an appropriate Lyapunov functional and exploiting the properties of the homeomorphism mapping theorem, we derive a new sufficient condition for the existence, uniqueness and global robust asymptotic stability of the equilibrium point for the class of neural networks with multiple time delays. The obtained stability condition basically relies on testing some relationships imposed on the interconnection matrices of the neural system, which can be easily verified by using some certain properties of matrices. An instructive numerical example is also given to illustrate the applicability of our result and show the advantages of this new condition over the previously reported corresponding results. Copyright © 2015 Elsevier Ltd. All rights reserved.

A descriptive model of resting-state networks using Markov chains.

PubMed

Xie, H; Pal, R; Mitra, S

2016-08-01

Resting-state functional connectivity (RSFC) studies considering pairwise linear correlations have attracted great interests while the underlying functional network structure still remains poorly understood. To further our understanding of RSFC, this paper presents an analysis of the resting-state networks (RSNs) based on the steady-state distributions and provides a novel angle to investigate the RSFC of multiple functional nodes. This paper evaluates the consistency of two networks based on the Hellinger distance between the steady-state distributions of the inferred Markov chain models. The results show that generated steady-state distributions of default mode network have higher consistency across subjects than random nodes from various RSNs.

Convergence analysis of stochastic hybrid bidirectional associative memory neural networks with delays

NASA Astrophysics Data System (ADS)

Wan, Li; Zhou, Qinghua

2007-10-01

The stability property of stochastic hybrid bidirectional associate memory (BAM) neural networks with discrete delays is considered. Without assuming the symmetry of synaptic connection weights and the monotonicity and differentiability of activation functions, the delay-independent sufficient conditions to guarantee the exponential stability of the equilibrium solution for such networks are given by using the nonnegative semimartingale convergence theorem.

Game among interdependent networks: The impact of rationality on system robustness

NASA Astrophysics Data System (ADS)

Fan, Yuhang; Cao, Gongze; He, Shibo; Chen, Jiming; Sun, Youxian

2016-12-01

Many real-world systems are composed of interdependent networks that rely on one another. Such networks are typically designed and operated by different entities, who aim at maximizing their own payoffs. There exists a game among these entities when designing their own networks. In this paper, we study the game investigating how the rational behaviors of entities impact the system robustness. We first introduce a mathematical model to quantify the interacting payoffs among varying entities. Then we study the Nash equilibrium of the game and compare it with the optimal social welfare. We reveal that the cooperation among different entities can be reached to maximize the social welfare in continuous game only when the average degree of each network is constant. Therefore, the huge gap between Nash equilibrium and optimal social welfare generally exists. The rationality of entities makes the system inherently deficient and even renders it extremely vulnerable in some cases. We analyze our model for two concrete systems with continuous strategy space and discrete strategy space, respectively. Furthermore, we uncover some factors (such as weakening coupled strength of interdependent networks, designing a suitable topology dependence of the system) that help reduce the gap and the system vulnerability.

Diffusion of water-soluble sorptive drugs in HEMA/MAA hydrogels.

PubMed

Liu, D E; Dursch, T J; Taylor, N O; Chan, S Y; Bregante, D T; Radke, C J

2016-10-10

We measure and, for the first time, theoretically predict four prototypical aqueous-drug diffusion coefficients in five soft-contact-lens material hydrogels where solute-specific adsorption is pronounced. Two-photon fluorescence confocal microscopy and UV/Vis-absorption spectrophotometry assess transient solute concentration profiles and concentration histories, respectively. Diffusion coefficients are obtained for acetazolamide, riboflavin, sodium fluorescein, and theophylline in 2-hydroxyethyl methacrylate/methacrylic acid (HEMA/MAA) copolymer hydrogels as functions of composition, equilibrium water content (30-90%), and aqueous pH (2 and 7.4). At pH2, MAA chains are nonionic, whereas at pH7.4, MAA chains are anionic (pKa≈5.2). All studied prototypical drugs specifically interact with HEMA and nonionic MAA (at pH2) moieties. Conversely, none of the prototypical drugs adsorb specifically to anionic MAA (at pH7.4) chains. As expected, diffusivities of adsorbing solutes are significantly diminished by specific interactions with hydrogel strands. Despite similar solute size, relative diffusion coefficients in the hydrogels span several orders of magnitude because of varying degrees of solute interactions with hydrogel-polymer chains. To provide a theoretical framework for the new diffusion data, we apply an effective-medium model extended for solute-specific interactions with hydrogel copolymer strands. Sorptive-diffusion kinetics is successfully described by local equilibrium and Henry's law. All necessary parameters are determined independently. Predicted diffusivities are in good agreement with experiment. Copyright © 2016 Elsevier B.V. All rights reserved.

Efficient Interruption of Infection Chains by Targeted Removal of Central Holdings in an Animal Trade Network

PubMed Central

Büttner, Kathrin; Krieter, Joachim; Traulsen, Arne; Traulsen, Imke

2013-01-01

Centrality parameters in animal trade networks typically have right-skewed distributions, implying that these networks are highly resistant against the random removal of holdings, but vulnerable to the targeted removal of the most central holdings. In the present study, we analysed the structural changes of an animal trade network topology based on the targeted removal of holdings using specific centrality parameters in comparison to the random removal of holdings. Three different time periods were analysed: the three-year network, the yearly and the monthly networks. The aim of this study was to identify appropriate measures for the targeted removal, which lead to a rapid fragmentation of the network. Furthermore, the optimal combination of the removal of three holdings regardless of their centrality was identified. The results showed that centrality parameters based on ingoing trade contacts, e.g. in-degree, ingoing infection chain and ingoing closeness, were not suitable for a rapid fragmentation in all three time periods. More efficient was the removal based on parameters considering the outgoing trade contacts. In all networks, a maximum percentage of 7.0% (on average 5.2%) of the holdings had to be removed to reduce the size of the largest component by more than 75%. The smallest difference from the optimal combination for all three time periods was obtained by the removal based on out-degree with on average 1.4% removed holdings, followed by outgoing infection chain and outgoing closeness. The targeted removal using the betweenness centrality differed the most from the optimal combination in comparison to the other parameters which consider the outgoing trade contacts. Due to the pyramidal structure and the directed nature of the pork supply chain the most efficient interruption of the infection chain for all three time periods was obtained by using the targeted removal based on out-degree. PMID:24069293

Observation of a Discrete Time Crystal

NASA Astrophysics Data System (ADS)

Kyprianidis, A.; Zhang, J.; Hess, P.; Becker, P.; Lee, A.; Smith, J.; Pagano, G.; Potter, A.; Vishwanath, A.; Potirniche, I.-D.; Yao, N.; Monroe, C.

2017-04-01

Spontaneous symmetry breaking is a key concept in the understanding of many physical phenomena, such as the formation of spatial crystals and the phase transition from paramagnetism to magnetic order. While the breaking of time translation symmetry is forbidden in equilibrium systems, it is possible for non-equilibrium Floquet driven systems to break a discrete time translation symmetry, and we present clear signatures of the formation of such a discrete time crystal. We apply a time periodic Hamiltonian to a chain of interacting spins under many-body localization conditions and observe the system's sub-harmonic response at twice that period. This spontaneous doubling of the periodicity is robust to external perturbations. We represent the spins with a linear chain of trapped 171Yb+ ions in an rf Paul trap, generate spin-spin interactions through spin-dependent optical dipole forces, and measure each spin using state-dependent fluorescence. This work is supported by the ARO Atomic Physics Program, the AFOSR MURI on Quantum Measurement and Verification, and the NSF Physics Frontier Center at JQI.

A single particle model to simulate the dynamics of entangled polymer melts.

PubMed

Kindt, P; Briels, W J

2007-10-07

We present a computer simulation model of polymer melts representing each chain as one single particle. Besides the position coordinate of each particle, we introduce a parameter n(ij) for each pair of particles i and j within a specified distance from each other. These numbers, called entanglement numbers, describe the deviation of the system of ignored coordinates from its equilibrium state for the given configuration of the centers of mass of the polymers. The deviations of the entanglement numbers from their equilibrium values give rise to transient forces, which, together with the conservative forces derived from the potential of mean force, govern the displacements of the particles. We have applied our model to a melt of C(800)H(1602) chains at 450 K and have found good agreement with experiments and more detailed simulations. Properties addressed in this paper are radial distribution functions, dynamic structure factors, and linear as well as nonlinear rheological properties.

Formation and characterization of a multicomponent equilibrium system derived from cis- and trans-1-aminomethylcyclohexane-1,2-diol.

PubMed

Hetényi, Anasztázia; Szakonyi, Zsolt; Klika, Karel D; Pihlaja, Kalevi; Fülöp, Ferenc

2003-03-21

Both cis and trans isomers of amino diols 3-6 were prepared stereoselectively. In the reactions between 3-6 and phenyl isothiocyanate, the ring closure proceeded regioselectively and resulted only in spiro derivatives of 2-phenyliminooxazolidines 9, 10, 13, and 14. The reaction of cis- (or trans-)1-aminomethylcyclohexane-1,2-diol 4 (or 6) with 1 equiv of an aromatic aldehyde 15a-g in EtOH at room temperature resulted in a complex, multicomponent equilibrium mixture of 16a-g and 18a-g (or 17a-g and 19a-g), in each case consisting of a five-component, ring-chain tautomeric system 16A-E (or 17A-E), involving the Schiff base, two epimeric spirooxazolidines, two epimeric condensed 1,3-oxazines, and some of the four tricyclic compounds 18A-D (or 19A-D). The five-component, ring-chain equilibria were found to be adequately described by the Hammett-Brown linear free energy equation.

Economic impacts of a California tsunami

USGS Publications Warehouse

Rose, Adam; Wing, Ian Sue; Wei, Dan; Wein, Anne

2016-01-01

The economic consequences of a tsunami scenario for Southern California are estimated using computable general equilibrium analysis. The economy is modeled as a set of interconnected supply chains interacting through markets but with explicit constraints stemming from property damage and business downtime. Economic impacts are measured by the reduction of Gross Domestic Product for Southern California, Rest of California, and U.S. economies. For California, total economic impacts represent the general equilibrium (essentially quantity and price multiplier) effects of lost production in industries upstream and downstream in the supply-chain of sectors that are directly impacted by port cargo disruptions at Port of Los Angeles and Port of Long Beach (POLA/POLB), property damage along the coast, and evacuation of potentially inundated areas. These impacts are estimated to be $2.2 billion from port disruptions, $0.9 billion from property damages, and $2.8 billion from evacuations. Various economic-resilience tactics can potentially reduce the direct and total impacts by 80–85%.

Spectrin tetramer-dimer equilibrium and the stability of erythrocyte membrane skeletons

NASA Astrophysics Data System (ADS)

Liu, Shih-Chun; Palek, Jiri

1980-06-01

The inner side of the red-cell membrane is laminated by a two-dimensional network of membrane proteins which include spectrin, actin and some other components1-4. After extraction of lipids and integral proteins from the membrane, this membrane skeleton can be visualized as a ball-shaped network consisting of twisted fibres1-4 and globular protrusions4; however, the assembly of the individual proteins in the membrane skeleton is not well understood. Spectrin can be eluted from the membrane in the form of dimers and tetramers5-8. Electron microscopic study with low-angle shadowing technique shows that spectrin dimers are two parallel strands of twisted fibres presumably representing bands 1 and 2 of spectrin9. Spectrin tetramers presumably formed by head-to-head associations of two dimers are twice as long9. In solution, the spectrin dimer-tetramer equilibrium depends on temperature and salt concentration7,8; however, it is not known whether the same equilibrium exists in the membrane and whether it affects the physical properties of the membrane, such as its structural stability and deformability. We now demonstrate that spectrin dimers and tetramers are in a reversible equilibrium in the membrane and that in physiological conditions this equilibrium favours spectrin tetramers. Furthermore, we show that transformation of spectrin tetramers to dimers, as induced by ghost incubation in hypotonic conditions, diminishes the structural stability of the Triton-insoluble membrane skeletons.

An experimental study of the Online Information Paradox: Does en-route information improve road network performance?

PubMed

Wijayaratna, Kasun P; Dixit, Vinayak V; Denant-Boemont, Laurent; Waller, S Travis

2017-01-01

This study investigates the empirical presence of a theoretical transportation paradox, defined as the "Online Information Paradox" (OIP). The paradox suggests that, for certain road networks, the provision of online information deteriorate travel conditions for all users of that network relative to the situation where no online information is provided to users. The analytical presence of the paradox was derived for a specific network structure by using two equilibrium models, the first being the Expected User Equilibrium (EUE) solution (no information scenario) and the other being the User Equilibrium with Recourse (UER) solution (with information scenario). An incentivised computerised route choice game was designed using the concepts of experimental economics and administered in a controlled laboratory environment to investigate the physical presence of the paradox. Aggregate statistics of path flows and Total System Travel Costs (TSTC) were used to compare the experimental results with the theoretical findings. A total of 12 groups of 12 participants completed the experiment and the OIP and the occurrence of the OIP being significant was observed in 11 of the 12 cases. Though information increased travel costs for users on average, it reduced the volatility of travel costs experienced in the no information scenario indicating that information can achieve a more reliable system. Further replications of similar experiments and more importantly field based identification of the phenomena will force transport professionals to be aware of the emergence of the paradox. In addition, studies such as this emphasise the need for the adoption of adaptive traffic assignment techniques to appropriately model the acquisition of information on a road network.

Adsorption of different amphiphilic molecules onto polystyrene latices.

PubMed

Jódar-Reyes, A B; Ortega-Vinuesa, J L; Martín-Rodríguez, A

2005-02-15

In order to know the influence of the surface characteristics and the chain properties on the adsorption of amphiphilic molecules onto polystyrene latex, a set of experiments to study the adsorption of ionic surfactants, nonionic surfactants and an amphiphilic synthetic peptide on different latex dispersions was performed. The adsorbed amount versus the equilibrium surfactant concentration was determined. The main adsorption mechanism was the hydrophobic attraction between the nonpolar tail of the molecule and the hydrophobic regions of the latex surface. This attraction overcame the electrostatic repulsion between chains and latex surface with identical charge sign. However, the electrostatic interactions chain-surface and chain-chain also played a role. General patterns for the adsorption of ionic chains on charged latex surfaces could be established. Regarding the shape, the isotherms presented different plateaus corresponding to electrostatic effects and conformational changes. The surfactant size also affects the adsorption results: the higher the hydrophilic moiety in the surfactant molecule the lower the adsorbed amount.

Step Density Profiles in Localized Chains

NASA Astrophysics Data System (ADS)

De Roeck, Wojciech; Dhar, Abhishek; Huveneers, François; Schütz, Marius

2017-06-01

We consider two types of strongly disordered one-dimensional Hamiltonian systems coupled to baths (energy or particle reservoirs) at the boundaries: strongly disordered quantum spin chains and disordered classical harmonic oscillators. These systems are believed to exhibit localization, implying in particular that the conductivity decays exponentially in the chain length L. We ask however for the profile of the (very slowly) transported quantity in the steady state. We find that this profile is a step-function, jumping in the middle of the chain from the value set by the left bath to the value set by the right bath. This is confirmed by numerics on a disordered quantum spin chain of 9 spins and on much longer chains of harmonic oscillators. From theoretical arguments, we find that the width of the step grows not faster than √{L}, and we confirm this numerically for harmonic oscillators. In this case, we also observe a drastic breakdown of local equilibrium at the step, resulting in a heavily oscillating temperature profile.

Identification and partial characterization of a low affinity metal-binding site in the light chain of tetanus toxin.

PubMed

Wright, J F; Pernollet, M; Reboul, A; Aude, C; Colomb, M G

1992-05-05

Tetanus toxin was shown to contain a metal-binding site for zinc and copper. Equilibrium dialysis binding experiments using 65Zn indicated an association constant of 9-15 microM, with one zinc-binding site/toxin molecule. The zinc-binding site was localized to the toxin light chain as determined by binding of 65Zn to the light chain but not to the heavy chain after separation by sodium dodecyl sulfate-polyacrylamide gel electrophoresis and transfer to Immobilon membranes. Copper was an efficient inhibitor of 65Zn binding to tetanus toxin and caused two peptide bond cleavages in the toxin light chain in the presence of ascorbate. These metal-catalyzed oxidative cleavages were inhibited by the presence of zinc. Partial characterization of metal-catalyzed oxidative modifications of a peptide based on a putative metal-binding site (HELIH) in the toxin light chain was used to map the metal-binding site in the protein.

Dissolution of covalent adaptable network polymers in organic solvent

NASA Astrophysics Data System (ADS)

Yu, Kai; Yang, Hua; Dao, Binh H.; Shi, Qian; Yakacki, Christopher M.

2017-12-01

It was recently reported that thermosetting polymers can be fully dissolved in a proper organic solvent utilizing a bond-exchange reaction (BER), where small molecules diffuse into the polymer, break the long polymer chains into short segments, and eventually dissolve the network when sufficient solvent is provided. The solvent-assisted dissolution approach was applied to fully recycle thermosets and their fiber composites. This paper presents the first multi-scale modeling framework to predict the dissolution kinetics and mechanics of thermosets in organic solvent. The model connects the micro-scale network dynamics with macro-scale material properties: in the micro-scale, a model is developed based on the kinetics of BERs to describe the cleavage rate of polymer chains and evolution of chain segment length during the dissolution. The micro-scale model is then fed into a continuum-level model with considerations of the transportation of solvent molecules and chain segments in the system. The model shows good prediction on conversion rate of functional groups, degradation of network mechanical properties, and dissolution rate of thermosets during the dissolution. It identifies the underlying kinetic factors governing the dissolution process, and reveals the influence of different material and processing variables on the dissolution process, such as time, temperature, catalyst concentration, and chain length between cross-links.

Defining the Synthetic Biology Supply Chain

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

Frazar, Sarah L.; Hund, Gretchen E.; Bonheyo, George T.

In this article, a team of experts in synthetic biology, data analytics, and national security describe the overall supply chain surrounding synthetic biology. The team analyzes selected interactions within that network to better understand the risks raised by synthetic biology and identifies opportunities for risk mitigation. To introduce the concept, the article will briefly describe how an understanding of supply chains has been important in promoting nuclear nonproliferation objectives. The article concludes by assessing the structure and networks identified in the supply chains to reveal potential opportunities for future biodefense research and development; options for additional information exchange; and meansmore » to interdict, detect, or deter suspicious activity.« less

Interfacial welding of dynamic covalent network polymers

NASA Astrophysics Data System (ADS)

Yu, Kai; Shi, Qian; Li, Hao; Jabour, John; Yang, Hua; Dunn, Martin L.; Wang, Tiejun; Qi, H. Jerry

2016-09-01

Dynamic covalent network (or covalent adaptable network) polymers can rearrange their macromolecular chain network by bond exchange reactions (BERs) where an active unit replaces a unit in an existing bond to form a new bond. Such macromolecular events, when they occur in large amounts, can attribute to unusual properties that are not seen in conventional covalent network polymers, such as shape reforming and surface welding; the latter further enables the important attributes of material malleability and powder-based reprocessing. In this paper, a multiscale modeling framework is developed to study the surface welding of thermally induced dynamic covalent network polymers. At the macromolecular network level, a lattice model is developed to describe the chain density evolution across the interface and its connection to bulk stress relaxation due to BERs. The chain density evolution rule is then fed into a continuum level interfacial model that takes into account surface roughness and applied pressure to predict the effective elastic modulus and interfacial fracture energy of welded polymers. The model yields particularly accessible results where the moduli and interfacial strength of the welded samples as a function of temperature and pressure can be predicted with four parameters, three of which can be measured directly. The model identifies the dependency of surface welding efficiency on the applied thermal and mechanical fields: the pressure will affect the real contact area under the consideration of surface roughness of dynamic covalent network polymers; the chain density increment on the real contact area of interface is only dependent on the welding time and temperature. The modeling approach shows good agreement with experiments and can be extended to other types of dynamic covalent network polymers using different stimuli for BERs, such as light and moisture etc.

Observation of a commensurate array of flux chains in tilted flux lattices in Bi-Sr-Ca-Cu-O single crystals

NASA Astrophysics Data System (ADS)

Bolle, C. A.; Gammel, P. L.; Grier, D. G.; Murray, C. A.; Bishop, D. J.; Mitzi, D. B.; Kapitulnik, A.

1991-01-01

We report the observation of a novel flux-lattice structure, a commensurate array of flux-line chains. Our experiments consist of the magnetic decoration of the flux lattices in single crystals of Ba-Sr-Ca-Cu-O where the magnetic field is applied at an angle with respect to the conducting planes. For a narrow range of angles, the equilibrium structure is one with uniformly spaced chains with a higher line density of vortices than the background lattice. Our observations are in qualitative agreement with theories which suggest that, in strongly anisotropic materials the vortices develop an attractive interaction in tilted magnetic fields.

Coexistence of Native and Denatured Phases in a Single Proteinlike Molecule

NASA Astrophysics Data System (ADS)

Du, Rose; Grosberg, Alexander Yu.; Tanaka, Toyoichi

1999-11-01

In order to understand the nuclei which develop during the course of protein folding and unfolding, we examine equilibrium coexistence of phases within a single heteropolymer chain. We computationally generate the phase segregation by applying a ``folding pressure,'' or adding an energetic bonus for native monomer-monomer contacts. The computer models reveal that in a polymer system some nuclei hinder folding via topological constraints. Using this insight, we show that the critical nucleus size is of the order of the entire chain and that unfolding time scales as exp\\(cN2/3\\), in the large N limit, N and c being the chain length and a constant, respectively.

A correlated ab initio study of linear carbon-chain radicals CnH (n = 2-7)

NASA Technical Reports Server (NTRS)

Woon, D. E.; Loew, G. H. (Principal Investigator)

1995-01-01

Linear carbon-chain radicals CnH for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2 sigma+ to 2 pi as the chain is extended. For C4H, the 2 sigma+ state was found to lie only 72 cm-1 below the 2 pi state in the estimated complete basis set limit for valence correlation. The C2H- and C3H- anions have also been characterized.

Distribution strategy of energy supply chain based on corporate social responsibility

NASA Astrophysics Data System (ADS)

Song, Qiaona

2018-02-01

From corporate social responsibilities influence on the consumer`s preferences, applying the basic Idea of game theory, the study on tactics of profit distribution of the one-period game between manufacturer and vendor in energy supply chain,then the repetitive game results of the two partners are discussed. The results show that alliance pricing is the unique nash equilibrium of the one-period game between manufacturer and vendor,and the expect profit of both manufacturer and vendor will increase after cooperation in the range of agreed value of the profit distribution factor. It`s optimal for manufacturer and vendor to insist on alliance pricing for their long-term benefits in energy supply chain.

Process and data fragmentation-oriented enterprise network integration with collaboration modelling and collaboration agents

NASA Astrophysics Data System (ADS)

Li, Qing; Wang, Ze-yuan; Cao, Zhi-chao; Du, Rui-yang; Luo, Hao

2015-08-01

With the process of globalisation and the development of management models and information technology, enterprise cooperation and collaboration has developed from intra-enterprise integration, outsourcing and inter-enterprise integration, and supply chain management, to virtual enterprises and enterprise networks. Some midfielder enterprises begin to serve for different supply chains. Therefore, they combine related supply chains into a complex enterprise network. The main challenges for enterprise network's integration and collaboration are business process and data fragmentation beyond organisational boundaries. This paper reviews the requirements of enterprise network's integration and collaboration, as well as the development of new information technologies. Based on service-oriented architecture (SOA), collaboration modelling and collaboration agents are introduced to solve problems of collaborative management for service convergence under the condition of process and data fragmentation. A model-driven methodology is developed to design and deploy the integrating framework. An industrial experiment is designed and implemented to illustrate the usage of developed technologies in this paper.

Hybrid function projective synchronization in complex dynamical networks

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

Wei, Qiang; Wang, Xing-yuan, E-mail: wangxy@dlut.edu.cn; Hu, Xiao-peng

2014-02-15

This paper investigates hybrid function projective synchronization in complex dynamical networks. When the complex dynamical networks could be synchronized up to an equilibrium or periodic orbit, a hybrid feedback controller is designed to realize the different component of vector of node could be synchronized up to different desired scaling function in complex dynamical networks with time delay. Hybrid function projective synchronization (HFPS) in complex dynamical networks with constant delay and HFPS in complex dynamical networks with time-varying coupling delay are researched, respectively. Finally, the numerical simulations show the effectiveness of theoretical analysis.

Beta-Strand Interfaces of Non-Dimeric Protein Oligomers Are Characterized by Scattered Charged Residue Patterns

PubMed Central

Feverati, Giovanni; Achoch, Mounia; Zrimi, Jihad; Vuillon, Laurent; Lesieur, Claire

2012-01-01

Protein oligomers are formed either permanently, transiently or even by default. The protein chains are associated through intermolecular interactions constituting the protein interface. The protein interfaces of 40 soluble protein oligomers of stœchiometries above two are investigated using a quantitative and qualitative methodology, which analyzes the x-ray structures of the protein oligomers and considers their interfaces as interaction networks. The protein oligomers of the dataset share the same geometry of interface, made by the association of two individual β-strands (β-interfaces), but are otherwise unrelated. The results show that the β-interfaces are made of two interdigitated interaction networks. One of them involves interactions between main chain atoms (backbone network) while the other involves interactions between side chain and backbone atoms or between only side chain atoms (side chain network). Each one has its own characteristics which can be associated to a distinct role. The secondary structure of the β-interfaces is implemented through the backbone networks which are enriched with the hydrophobic amino acids favored in intramolecular β-sheets (MCWIV). The intermolecular specificity is provided by the side chain networks via positioning different types of charged residues at the extremities (arginine) and in the middle (glutamic acid and histidine) of the interface. Such charge distribution helps discriminating between sequences of intermolecular β-strands, of intramolecular β-strands and of β-strands forming β-amyloid fibers. This might open new venues for drug designs and predictive tool developments. Moreover, the β-strands of the cholera toxin B subunit interface, when produced individually as synthetic peptides, are capable of inhibiting the assembly of the toxin into pentamers. Thus, their sequences contain the features necessary for a β-interface formation. Such β-strands could be considered as ‘assemblons’, independent associating units, by homology to the foldons (independent folding unit). Such property would be extremely valuable in term of assembly inhibitory drug development. PMID:22496732

Retailer Stackelberg game in a supply chain with pricing and service decisions and simple price discount contract.

PubMed

Sadjadi, Seyed Jafar; Asadi, Hashem; Sadeghian, Ramin; Sahebi, Hadi

2018-01-01

This paper studies the Retailer Stackelberg game in a supply chain consisting of two manufacturers and one retailer where they compete simultaneously under three factors including price, service and simple price discount contract. It is assumed that the second manufacturer provides service directly to his customers, and the retailer provides service for the first product's customers, while the retailer buys the first product under price discount from the first manufacturer. The analysis of the optimal equilibrium solutions and the results of the numerical examples show that if a manufacturer chooses the appropriate range of discount rate, he will gain more profit than when there is no discount given to the retailer. This situation can be considered as an effective tool for the coordination of the first manufacturer and the retailer to offer discount by manufacturer and to provide the service by the retailer. We obtain equilibrium solution of Retailer Stackelberg game and analyze the numerical examples under two cases: a) the manufacturers sell their products to the retailer without price discount contract. b) The first manufacturer sells his products to the retailer with the simple price discount contract. The preliminary results show that the service and the price discount contract can improve the performance of supply chain.

Retailer Stackelberg game in a supply chain with pricing and service decisions and simple price discount contract

PubMed Central

Sadjadi, Seyed Jafar; Sadeghian, Ramin; Sahebi, Hadi

2018-01-01

This paper studies the Retailer Stackelberg game in a supply chain consisting of two manufacturers and one retailer where they compete simultaneously under three factors including price, service and simple price discount contract. It is assumed that the second manufacturer provides service directly to his customers, and the retailer provides service for the first product’s customers, while the retailer buys the first product under price discount from the first manufacturer. The analysis of the optimal equilibrium solutions and the results of the numerical examples show that if a manufacturer chooses the appropriate range of discount rate, he will gain more profit than when there is no discount given to the retailer. This situation can be considered as an effective tool for the coordination of the first manufacturer and the retailer to offer discount by manufacturer and to provide the service by the retailer. We obtain equilibrium solution of Retailer Stackelberg game and analyze the numerical examples under two cases: a) the manufacturers sell their products to the retailer without price discount contract. b) The first manufacturer sells his products to the retailer with the simple price discount contract. The preliminary results show that the service and the price discount contract can improve the performance of supply chain. PMID:29649315

Contingent approach to Internet-based supply network integration

NASA Astrophysics Data System (ADS)

Ho, Jessica; Boughton, Nick; Kehoe, Dennis; Michaelides, Zenon

2001-10-01

The Internet is playing an increasingly important role in enhancing the operations of supply networks as many organizations begin to recognize the benefits of Internet- enabled supply arrangements. However, the developments and applications to-date do not extend significantly beyond the dyadic model, whereas the real advantages are to be made with the external and network models to support a coordinated and collaborative based approach. The DOMAIN research group at the University of Liverpool is currently defining new Internet- enabled approaches to enable greater collaboration across supply chains. Different e-business models and tools are focusing on different applications. Using inappropriate e- business models, tools or techniques will bring negative results instead of benefits to all the tiers in the supply network. Thus there are a number of issues to be considered before addressing Internet based supply network integration, in particular an understanding of supply chain management, the emergent business models and evaluating the effects of deploying e-business to the supply network or a particular tier. It is important to utilize a contingent approach to selecting the right e-business model to meet the specific supply chain requirements. This paper addresses the issues and provides a case study on the indirect materials supply networks.

Vibrational non-equilibrium in the hydrogen-oxygen reaction. Comparison with experiment

NASA Astrophysics Data System (ADS)

Skrebkov, Oleg V.

2015-03-01

A theoretical model is proposed for the chemical and vibrational kinetics of hydrogen oxidation based on consistent accounting of the vibrational non-equilibrium of the HO2 radical that forms as a result of the bimolecular recombination H+O2 → HO2. In the proposed model, the chain branching H+O2 = O+OH and inhibiting H+O2+M = HO2+M formal reactions are treated (in the terms of elementary processes) as a single multi-channel process of forming, intramolecular energy redistribution between modes, relaxation, and unimolecular decay of the comparatively long-lived vibrationally excited HO2 radical, which is able to react and exchange energy with the other components of the mixture. The model takes into account the vibrational non-equilibrium of the starting (primary) H2 and O2 molecules, as well as the most important molecular intermediates HO2, OH, O2(1Δ), and the main reaction product H2O. It is shown that the hydrogen-oxygen reaction proceeds in the absence of vibrational equilibrium, and the vibrationally excited HO2(v) radical acts as a key intermediate in a fundamentally important chain branching process and in the generation of electronically excited species O2(1Δ), O(1D), and OH(2Σ+). The calculated results are compared with the shock tube experimental data for strongly diluted H2-O2 mixtures at 1000 < T < 2500 K, 0.5 < p < 4 atm. It is demonstrated that this approach is promising from the standpoint of reconciling the predictions of the theoretical model with experimental data obtained by different authors for various compositions and conditions using different methods. For T < 1500 K, the nature of the hydrogen-oxygen reaction is especially non-equilibrium, and the vibrational non-equilibrium of the HO2 radical is the essence of this process. The quantitative estimation of the vibrational relaxation characteristic time of the HO2 radical in its collisions with H2 molecules has been obtained as a result of the comparison of different experimental data on induction time measurements with the relevant calculations.

How tension propagates for a driven semi-flexible chain while translocating through a nano-pore

NASA Astrophysics Data System (ADS)

Adhikari, Ramesh; Bhattacharya, Aniket

2013-03-01

Driven translocation of a stiff chain through a nano-pore is studied using Langevin dynamics in two dimension (2D). We observe that for a given chain length N the mean first passage time (MFPT) < τ > increases for a stiffer chain and the translocation exponent α (< τ > ~Nα) satisfies the inequality 2 ν < α < 1 + ν , where ν is the equilibrium Flory exponent for a given chain stiffness. We calculate the residence time of the individual monomers and observe that the peak position of the residence time W (m) as a function of the monomer index m shifts at a lower m-value with increasing chain stiffness κb. Finally, we provide qualitative physical explanation for dependence of various quantities on chain stiffness κb by using ideas from Sakaue's tension propagation(TP) theory [Phys. Rev. E 76, 021803 (2007)] and its recent implementation into a Brownian dynamics tension propagation (BDTP) scheme for a finite chain by Ikonen et al. [J. Chem. Phys. 137, 085101 (2012); Phys. Rev. E 85, 051803 (2012)]for a semi-flexible chain. Partially supported by UCF Office of Research and Commercialization & College of Science SEED grant.

Tracing information flow on a global scale using Internet chain-letter data

PubMed Central

Liben-Nowell, David; Kleinberg, Jon

2008-01-01

Although information, news, and opinions continuously circulate in the worldwide social network, the actual mechanics of how any single piece of information spreads on a global scale have been a mystery. Here, we trace such information-spreading processes at a person-by-person level using methods to reconstruct the propagation of massively circulated Internet chain letters. We find that rather than fanning out widely, reaching many people in very few steps according to “small-world” principles, the progress of these chain letters proceeds in a narrow but very deep tree-like pattern, continuing for several hundred steps. This suggests a new and more complex picture for the spread of information through a social network. We describe a probabilistic model based on network clustering and asynchronous response times that produces trees with this characteristic structure on social-network data. PMID:18353985

The Canadian High Arctic Ionospheric Network (CHAIN)

NASA Astrophysics Data System (ADS)

Jayachandran, P. T.; Langley, R. B.; MacDougall, J. W.; Mushini, S. C.; Pokhotelov, D.; Chadwick, R.; Kelly, T.

2009-05-01

Polar cap ionospheric measurements are important for the complete understanding of the various processes in the solar wind - magnetosphere - ionosphere (SW-M-I) system as well as for space weather applications. Currently the polar cap region is lacking high temporal and spatial resolution ionospheric measurements because of the orbit limitations of space-based measurements and the sparse network providing ground- based measurements. Canada has a unique advantage in remedying this shortcoming because it has the most accessible landmass in the high Arctic regions and the Canadian High Arctic Ionospheric Network (CHAIN) is designed to take advantage of Canadian geographic vantage points for a better understanding of the Sun-Earth system. CHAIN is a distributed array of ground-based radio instruments in the Canadian high Arctic. The instruments components of CHAIN are ten high data-rate Global Positioning System ionospheric scintillation and total electron content monitors and six Canadian Advanced Digital Ionosondes. Most of these instruments have been sited within the polar cap region except for two GPS reference stations at lower latitudes. This paper briefly overviews the scientific capabilities, instrument components, and deployment status of CHAIN.

An Adaptive QSE-reduced Nuclear Reaction Network for Silicon Burning

NASA Astrophysics Data System (ADS)

Parete-Koon, Suzanne; Hix, W.; Thielemann, F.

2008-03-01

The nuclei of the "iron peak" are formed in massive stars shortly before core collapse and during their supernova outbursts as well as during thermonuclear supernovae. Complete and incomplete silicon burning during these events are responsible for the production of a wide range of nuclei with atomic mass numbers from 28 to 64. Because of the large number of nuclei involved, accurate modeling of silicon burning is computationally expensive. However, examination of the physics of silicon burning has revealed that the nuclear evolution is dominated by large groups of nuclei in mutual equilibrium. We present an improvement on our hybrid equilibrium-network scheme which takes advantage of this quasi-equilibrium in order to reduce the number of independent variables calculated. Because the size and membership of these groups vary as the temperature, density and electron faction change, achieving maximal efficiency requires dynamic adjustment of group number and membership. Toward this end, we are implementing a scheme beginning with a single QSE (NSE) group at appropriately high temperature, then progressing through 2, 3 and 4 group stages (with successively more independent variables) as temperature declines. This combination allows accurate prediction of the nuclear abundance evolution, deleptonization and energy generation at a further reduced computational cost when compared to a conventional nuclear reaction network or our previous 3 fixed group QSE-reduced network. During silicon burning, the resultant QSE-reduced network is up to 20 times faster than the full network it replaces without significant loss of accuracy. These reductions in computational cost and the number of species evolved make QSE-reduced networks well suited for inclusion within hydrodynamic simulations, particularly in multi-dimensional applications. This work has been supported by the National Science Foundation, by the Department of Energy's Scientic Discovery through Advanced Computing Programs, and by the Joint Institute for Heavy Ion Research at ORNL.

Assortative mating and mutation diffusion in spatial evolutionary systems

NASA Astrophysics Data System (ADS)

Paley, C. J.; Taraskin, S. N.; Elliott, S. R.

2010-04-01

The influence of spatial structure on the equilibrium properties of a sexual population model defined on networks is studied numerically. Using a small-world-like topology of the networks as an investigative tool, the contributions to the fitness of assortative mating and of global mutant spread properties are considered. Simple measures of nearest-neighbor correlations and speed of spread of mutants through the system have been used to confirm that both of these dynamics are important contributory factors to the fitness. It is found that assortative mating increases the fitness of populations. Quick global spread of favorable mutations is shown to be a key factor increasing the equilibrium fitness of populations.

Active DNA gels

NASA Astrophysics Data System (ADS)

Saleh, Omar A.; Fygenson, Deborah K.; Bertrand, Olivier J. N.; Park, Chang Young

2013-02-01

Research into the mechanics and fluctuations of living cells has revealed the key role played by the cytoskeleton, a gel of stiff filaments driven out of equilibrium by force-generating motor proteins. Inspired by the extraordinary mechanical functions that the cytoskeleton imparts to the cell, we sought to create an artificial gel with similar characteristics. We identified DNA, and DNA-based motor proteins, as functional counterparts to the constituents of the cytoskeleton. We used DNA selfassembly to create a gel, and characterized its fluctuations and mechanics both before and after activation by the motor. We found that certain aspects of the DNA gel quantitatively match those of cytoskeletal networks, indicating the universal features of motor-driven, non-equilibrium networks.

Mussel-inspired histidine-based transient network metal coordination hydrogels

PubMed Central

Fullenkamp, Dominic E.; He, Lihong; Barrett, Devin G.; Burghardt, Wesley R.; Messersmith, Phillip B.

2013-01-01

Transient network hydrogels cross-linked through histidine-divalent cation coordination bonds were studied by conventional rheologic methods using histidine-modified star poly(ethylene glycol) (PEG) polymers. These materials were inspired by the mussel, which is thought to use histidine-metal coordination bonds to impart self-healing properties in the mussel byssal thread. Hydrogel viscoelastic mechanical properties were studied as a function of metal, pH, concentration, and ionic strength. The equilibrium metal-binding constants were determined by dilute solution potentiometric titration of monofunctional histidine-modified methoxy-PEG and were found to be consistent with binding constants of small molecule analogs previously studied. pH-dependent speciation curves were then calculated using the equilibrium constants determined by potentiometric titration, providing insight into the pH dependence of histidine-metal ion coordination and guiding the design of metal coordination hydrogels. Gel relaxation dynamics were found to be uncorrelated with the equilibrium constants measured, but were correlated to the expected coordination bond dissociation rate constants. PMID:23441102

Knowledge Management through the Equilibrium Pattern Model for Learning

NASA Astrophysics Data System (ADS)

Sarirete, Akila; Noble, Elizabeth; Chikh, Azeddine

Contemporary students are characterized by having very applied learning styles and methods of acquiring knowledge. This behavior is consistent with the constructivist models where students are co-partners in the learning process. In the present work the authors developed a new model of learning based on the constructivist theory coupled with the cognitive development theory of Piaget. The model considers the level of learning based on several stages and the move from one stage to another requires learners' challenge. At each time a new concept is introduced creates a disequilibrium that needs to be worked out to return back to its equilibrium stage. This process of "disequilibrium/equilibrium" has been analyzed and validated using a course in computer networking as part of Cisco Networking Academy Program at Effat College, a women college in Saudi Arabia. The model provides a theoretical foundation for teaching especially in a complex knowledge domain such as engineering and can be used in a knowledge economy.

The feasibility of equilibria in large ecosystems: A primary but neglected concept in the complexity-stability debate

PubMed Central

Dougoud, Michaël; Rohr, Rudolf P.

2018-01-01

The consensus that complexity begets stability in ecosystems was challenged in the seventies, a result recently extended to ecologically-inspired networks. The approaches assume the existence of a feasible equilibrium, i.e. with positive abundances. However, this key assumption has not been tested. We provide analytical results complemented by simulations which show that equilibrium feasibility vanishes in species rich systems. This result leaves us in the uncomfortable situation in which the existence of a feasible equilibrium assumed in local stability criteria is far from granted. We extend our analyses by changing interaction structure and intensity, and find that feasibility and stability is warranted irrespective of species richness with weak interactions. Interestingly, we find that the dynamical behaviour of ecologically inspired architectures is very different and richer than that of unstructured systems. Our results suggest that a general understanding of ecosystem dynamics requires focusing on the interplay between interaction strength and network architecture. PMID:29420532

Nonequilibrium dynamic critical scaling of the quantum Ising chain.

PubMed

Kolodrubetz, Michael; Clark, Bryan K; Huse, David A

2012-07-06

We solve for the time-dependent finite-size scaling functions of the one-dimensional transverse-field Ising chain during a linear-in-time ramp of the field through the quantum critical point. We then simulate Mott-insulating bosons in a tilted potential, an experimentally studied system in the same equilibrium universality class, and demonstrate that universality holds for the dynamics as well. We find qualitatively athermal features of the scaling functions, such as negative spin correlations, and we show that they should be robustly observable within present cold atom experiments.

Stability of an SAIRS alcoholism model on scale-free networks

NASA Astrophysics Data System (ADS)

Xiang, Hong; Liu, Ying-Ping; Huo, Hai-Feng

2017-05-01

A new SAIRS alcoholism model with birth and death on complex heterogeneous networks is proposed. The total population of our model is partitioned into four compartments: the susceptible individual, the light problem alcoholic, the heavy problem alcoholic and the recovered individual. The spread of alcoholism threshold R0 is calculated by the next generation matrix method. When R0 < 1, the alcohol free equilibrium is globally asymptotically stable, then the alcoholics will disappear. When R0 > 1, the alcoholism equilibrium is global attractivity, then the number of alcoholics will remain stable and alcoholism will become endemic. Furthermore, the modified SAIRS alcoholism model on weighted contact network is introduced. Dynamical behavior of the modified model is also studied. Numerical simulations are also presented to verify and extend theoretical results. Our results show that it is very important to treat alcoholics to control the spread of the alcoholism.

Broken Detailed Balance of Filament Dynamics in Active Networks

NASA Astrophysics Data System (ADS)

Gladrow, J.; Fakhri, N.; MacKintosh, F. C.; Schmidt, C. F.; Broedersz, C. P.

2016-06-01

Myosin motor proteins drive vigorous steady-state fluctuations in the actin cytoskeleton of cells. Endogenous embedded semiflexible filaments such as microtubules, or added filaments such as single-walled carbon nanotubes are used as novel tools to noninvasively track equilibrium and nonequilibrium fluctuations in such biopolymer networks. Here, we analytically calculate shape fluctuations of semiflexible probe filaments in a viscoelastic environment, driven out of equilibrium by motor activity. Transverse bending fluctuations of the probe filaments can be decomposed into dynamic normal modes. We find that these modes no longer evolve independently under nonequilibrium driving. This effective mode coupling results in nonzero circulatory currents in a conformational phase space, reflecting a violation of detailed balance. We present predictions for the characteristic frequencies associated with these currents and investigate how the temporal signatures of motor activity determine mode correlations, which we find to be consistent with recent experiments on microtubules embedded in cytoskeletal networks.

First-principles study on electron transport properties of carbon-silicon mixed chains

NASA Astrophysics Data System (ADS)

Hu, Wei; Zhou, Qinghua; Liang, Yan; Liu, Wenhua; Wang, Tao; Wan, Haiqing

2018-03-01

In this paper, the transport properties of carbon-silicon mixed chains are studied by using the first-principles. We studied five atomic chain models. In these studies, we found that the equilibrium conductances of atomic chains appear to oscillate, the maximum conductance and the minimum conductance are more than twice the difference. Their I-V curves are linear and show the behavior of metal resistance, M5 system and M2 system current ratio is the largest in 0.9 V, which is 3.3, showing a good molecular switch behavior. In the case of bias, while the bias voltage increases, the transmission peaks move from the Fermi level. The resonance transmission peak height is reduced near the Fermi level. In the higher energy range, a large resonance transmission peak reappears, there is still no energy cut-off range.

Buckling of paramagnetic chains in soft gels

NASA Astrophysics Data System (ADS)

Huang, Shilin; Pessot, Giorgio; Cremer, Peet; Weeber, Rudolf; Holm, Christian; Nowak, Johannes; Odenbach, Stefan; Menzel, Andreas M.; Auernhammer, Günter K.

We study the magneto-elastic coupling behavior of paramagnetic chains in soft polymer gels exposed to external magnetic fields. To this end, a laser scanning confocal microscope is used to observe the morphology of the paramagnetic chains together with the deformation field of the surrounding gel network. The paramagnetic chains in soft polymer gels show rich morphological shape changes under oblique magnetic fields, in particular a pronounced buckling deformation. The details of the resulting morphological shapes depend on the length of the chain, the strength of the external magnetic field, and the modulus of the gel. Based on the observation that the magnetic chains are strongly coupled to the surrounding polymer network, a simplified model is developed to describe their buckling behavior. A coarse-grained molecular dynamics simulation model featuring an increased matrix stiffness on the surfaces of the particles leads to morphologies in agreement with the experimentally observed buckling effects.

A mixed integer linear programming model for operational planning of a biodiesel supply chain network from used cooking oil

NASA Astrophysics Data System (ADS)

Jonrinaldi, Hadiguna, Rika Ampuh; Salastino, Rades

2017-11-01

Environmental consciousness has paid many attention nowadays. It is not only about how to recycle, remanufacture or reuse used end products but it is also how to optimize the operations of the reverse system. A previous research has proposed a design of reverse supply chain of biodiesel network from used cooking oil. However, the research focused on the design of the supply chain strategy not the operations of the supply chain. It only decided how to design the structure of the supply chain in the next few years, and the process of each stage will be conducted in the supply chain system in general. The supply chain system has not considered operational policies to be conducted by the companies in the supply chain. Companies need a policy for each stage of the supply chain operations to be conducted so as to produce the optimal supply chain system, including how to use all the resources that have been designed in order to achieve the objectives of the supply chain system. Therefore, this paper proposes a model to optimize the operational planning of a biodiesel supply chain network from used cooking oil. A mixed integer linear programming is developed to model the operational planning of biodiesel supply chain in order to minimize the total operational cost of the supply chain. Based on the implementation of the model developed, the total operational cost of the biodiesel supply chain incurred by the system is less than the total operational cost of supply chain based on the previous research during seven days of operational planning about amount of 2,743,470.00 or 0.186%. Production costs contributed to 74.6 % of total operational cost and the cost of purchasing the used cooking oil contributed to 24.1 % of total operational cost. So, the system should pay more attention to these two aspects as changes in the value of these aspects will cause significant effects to the change in the total operational cost of the supply chain.

Network Aggregation in Transportation Planning : Volume II : A Fixed Point Method for Treating Traffic Equilibria

DOT National Transportation Integrated Search

1978-04-01

Volume 2 defines a new algorithm for the network equilibrium model that works in the space of path flows and is based on the theory of fixed point method. The goals of the study were broadly defined as the identification of aggregation practices and ...

Performance and Fault-Tolerance of Neural Networks for Optimization

DTIC Science & Technology

1991-06-01

initialization to overcome the unstable equilibrium point at uij--O. "’ used the initial values Vij--0.5+6 with small, uniform noise _10-7򔄮 -7 . The...connectionist network: Investigations of acquired dyslexia . Technical Report CRG-TR-89-3, Dept. of Computer Science, University of Toronto, May 1989

Modeling the effects of pH and ionic strength on swelling of anionic polyelectrolyte gels

NASA Astrophysics Data System (ADS)

Drozdov, A. D.; deClaville Christiansen, J.

2015-07-01

A constitutive model is developed for the elastic response of an anionic polyelectrolyte gel under swelling in water with an arbitrary pH and an arbitrary molar fraction of dissolved monovalent salt. A gel is treated as a three-phase medium consisting of a solid phase (polymer network), solvent (water), and solute (mobile ions). Transport of solvent and solute is thought of as their diffusion through the polymer network accelerated by an electric field formed by mobile and fixed ions and accompanied by chemical reactions (dissociation of functional groups attached to polymer chains and formation of ion pairs between bound charges and mobile counter-ions). Constitutive equations are derived by means of the free energy imbalance inequality for an arbitrary three-dimensional deformation with finite strains. These relations are applied to analyze equilibrium swelling diagrams on poly(acrylic acid) gel, poly(methacrylic acid) gel, and three composite hydrogels under water uptake in a bath (i) with a fixed molar fraction of salt and varied pH, and (ii) with a fixed pH and varied molar fraction of salt. To validate the ability of the model to predict observations quantitatively, material constants are found by matching swelling curves under one type of experimental conditions and results of simulation are compared with experimental data in the other type of tests.

Structure Analysis of Jungle-Gym-Type Gels by Brownian Dynamics Simulation

NASA Astrophysics Data System (ADS)

Ohta, Noriyoshi; Ono, Kohki; Takasu, Masako; Furukawa, Hidemitsu

2008-02-01

We investigated the structure and the formation process of two kinds of gels by Brownian dynamics simulation. The effect of flexibility of main chain oligomer was studied. From our results, hard gel with rigid main chain forms more homogeneous network structure than soft gel with flexible main chain. In soft gel, many small loops are formed, and clusters tend to shrink. This heterogeneous network structure may be caused by microgels. In the low density case, soft gel shows more heterogeneity than the high density case.

How the flow affects the phase behaviour and microstructure of polymer nanocomposites.

PubMed

Stephanou, Pavlos S

2015-02-14

We address the issue of flow effects on the phase behaviour of polymer nanocomposite melts by making use of a recently reported Hamiltonian set of evolution equations developed on principles of non-equilibrium thermodynamics. To this end, we calculate the spinodal curve, by computing values for the nanoparticle radius as a function of the polymer radius-of-gyration for which the second derivative of the generalized free energy of the system becomes zero. Under equilibrium conditions, we recover the phase diagram predicted by Mackay et al. [Science 311, 1740 (2006)]. Under non-equilibrium conditions, we account for the extra terms in the free energy due to changes in the conformations of polymer chains by the shear flow. Overall, our model predicts that flow enhances miscibility, since the corresponding miscibility window opens up for non-zero shear rate values.

The molecular kink paradigm for rubber elasticity: Numerical simulations of explicit polyisoprene networks at low to moderate tensile strains

NASA Astrophysics Data System (ADS)

Hanson, David E.

2011-08-01

Based on recent molecular dynamics and ab initio simulations of small isoprene molecules, we propose a new ansatz for rubber elasticity. We envision a network chain as a series of independent molecular kinks, each comprised of a small number of backbone units, and the strain as being imposed along the contour of the chain. We treat chain extension in three distinct force regimes: (Ia) near zero strain, where we assume that the chain is extended within a well defined tube, with all of the kinks participating simultaneously as entropic elastic springs, (II) when the chain becomes sensibly straight, giving rise to a purely enthalpic stretching force (until bond rupture occurs) and, (Ib) a linear entropic regime, between regimes Ia and II, in which a force limit is imposed by tube deformation. In this intermediate regime, the molecular kinks are assumed to be gradually straightened until the chain becomes a series of straight segments between entanglements. We assume that there exists a tube deformation tension limit that is inversely proportional to the chain path tortuosity. Here we report the results of numerical simulations of explicit three-dimensional, periodic, polyisoprene networks, using these extension-only force models. At low strain, crosslink nodes are moved affinely, up to an arbitrary node force limit. Above this limit, non-affine motion of the nodes is allowed to relax unbalanced chain forces. Our simulation results are in good agreement with tensile stress vs. strain experiments.

The molecular kink paradigm for rubber elasticity: numerical simulations of explicit polyisoprene networks at low to moderate tensile strains.

PubMed

Hanson, David E

2011-08-07

Based on recent molecular dynamics and ab initio simulations of small isoprene molecules, we propose a new ansatz for rubber elasticity. We envision a network chain as a series of independent molecular kinks, each comprised of a small number of backbone units, and the strain as being imposed along the contour of the chain. We treat chain extension in three distinct force regimes: (Ia) near zero strain, where we assume that the chain is extended within a well defined tube, with all of the kinks participating simultaneously as entropic elastic springs, (II) when the chain becomes sensibly straight, giving rise to a purely enthalpic stretching force (until bond rupture occurs) and, (Ib) a linear entropic regime, between regimes Ia and II, in which a force limit is imposed by tube deformation. In this intermediate regime, the molecular kinks are assumed to be gradually straightened until the chain becomes a series of straight segments between entanglements. We assume that there exists a tube deformation tension limit that is inversely proportional to the chain path tortuosity. Here we report the results of numerical simulations of explicit three-dimensional, periodic, polyisoprene networks, using these extension-only force models. At low strain, crosslink nodes are moved affinely, up to an arbitrary node force limit. Above this limit, non-affine motion of the nodes is allowed to relax unbalanced chain forces. Our simulation results are in good agreement with tensile stress vs. strain experiments.

Determination of (241)Pu by the method of disturbed radioactive equilibrium using 2πα-counting and precision gamma-spectrometry.

PubMed

Alekseev, I; Kuzmina, T

2016-04-01

A simple technique is proposed for the determination of the content of (241)Pu, which is based on disturbance of radioactive equilibrium in the genetically related (237)U←(241)Pu→(241)Am decay chain of radionuclides, with the subsequent use of 2πα-counting and precision gamma-spectroscopy for monitoring the process of restoration of that equilibrium. It has been shown that the data on dynamics of accumulation of the daughter (241)Am, which were obtained from the results of measurements of α- and γ-spectra of the samples, correspond to the estimates calculated for the chain of two genetically related radionuclides, the differences in the estimates of (241)Pu radioactivity not exceeding 2%. Combining the different methods of registration (2πα-counting, semiconductor alpha- and gamma-spectrometry) enables the proposed method to be efficiently applied both for calibration of (241)Pu-sources (from several hundreds of kBq and higher) and for radioisotopic analysis of plutonium mixtures. In doing so, there is a deep purification of (241)Pu from its daughter decay products required due to unavailability of commercial detectors that could make it possible, based only on analysis of alpha-spectra, to conduct quantitative analysis of the content of (238)Pu and (241)Am. Copyright © 2016 Elsevier Ltd. All rights reserved.

Regime of aggregate structures and magneto-rheological characteristics of a magnetic rod-like particle suspension: Monte Carlo and Brownian dynamics simulations

NASA Astrophysics Data System (ADS)

Okada, Kazuya; Satoh, Akira

2017-09-01

In the present study, we address a suspension composed ferromagnetic rod-like particles to elucidate a regime change in the aggregate structures and the magneto-rheological characteristics. Monte Carlo simulations have been employed for investigating the aggregate structures in thermodynamic equilibrium, and Brownian dynamics simulations for magneto-rheological features in a simple shear flow. The main results obtained here are summarized as follows. For the case of thermodynamic equilibrium, the rod-like particles aggregate to form thick chain-like clusters and the neighboring clusters incline in opposite directions. If the external magnetic field is increased, the thick chain-like clusters in the magnetic field direction grow thicker by adsorbing the neighboring clusters that incline in the opposite direction. Hence, a significant phase change in the particle aggregates is not induced by an increase in the magnetic field strength. For the case of a simple shear flow, even a weak shear flow induces a significant regime change from the thick chain-like clusters of thermodynamic equilibrium into wall-like aggregates composed of short raft-like clusters. A strong external magnetic field drastically changes these aggregates into wall-like aggregates composed of thick chain-like clusters rather than the short raft-like clusters. The internal structure of these aggregates is not strongly influenced by a shear flow, and the formation of the short raft-like clusters is maintained inside the aggregates. The main contribution to the net viscosity is the viscosity component due to magnetic particle-particle interaction forces in relation to the present volumetric fraction. Hence, a larger magnetic interaction strength and also a stronger external magnetic field give rise to a larger magneto-rheological effect. However, the dependence of the viscosity on these factors is governed in a complex manner by whether or not the wall-like aggregates are composed mainly of short raft-like clusters. An increase in the shear rate functions to simply decrease the effect of the magnetic particle-particle and the particle-field interactions.

Perfluorinated Surfactant Chain-Length Effects on Sonochemical Kinetics

NASA Astrophysics Data System (ADS)

Campbell, Tammy Y.; Vecitis, Chad D.; Mader, Brian T.; Hoffmann, Michael R.

2009-08-01

The sonochemical degradation kinetics of the aqueous perfluorochemicals (PFCs) perfluorobutanoate (PFBA), perfluorobutanesulfonate (PFBS), perfluorohexanoate (PFHA), and perfluorohexanesulfonate (PFHS) have been investigated. Surface tension measurements were used to evaluate chain-length effects on equilibrium air-water interface partitioning. The PFC air-water interface partitioning coefficients, KeqPF, and maximum surface concentrations, ΓmaxPF, were determined from the surface pressure equation of state for PFBA, PFBS, PFHA, and PFHS. Relative KeqPF values were dependent upon chain length KeqPFHS ≅ 2.1KeqPFHA ≅ 3.9KeqPFBS ≅ 5.0KeqPFBA, whereas relative ΓmaxPF values had minimal chain length dependence ΓmaxPFHS ≅ ΓmaxPFHA ≅ ΓmaxPFBS ≅ 2.2ΓmaxPFBA. The rates of sonolytic degradation were determined over a range of frequencies from 202 to 1060 kHz at dilute (<1 μM) initial PFC concentrations and are compared to previously reported results for their C8 analogs: perfluorooctanesulfonate (PFOS) and perfluorooctanoate (PFOA). Under all conditions, the time-dependent PFC sonolytic degradation was observed to follow pseudo-first-order kinetics, i.e., below kinetic saturation, suggesting bubble-water interface populations were significantly below the adsorption maximum. The PFHX (where X = A or S) sonolysis rate constant was observed to peak at an ultrasonic frequency of 358 kHz, similar to that for PFOX. In contrast, the PFBX degradation rate constants had an apparent maximum at 610 kHz. Degradation rates observed for PFHX are similar to previously determined PFOX rates, kapp,358PFOX ≅ kapp,358PFHX. PFOX is sonolytically pyrolyzed at the transiently cavitating bubble-water interface, suggesting that rates should be proportional to equilibrium interfacial partitioning. However, relative equilibrium air-water interfacial partitioning predicts that KeqPFOX ≅ 5KeqPFHX. This suggests that at dilute PFC concentrations, adsorption to the bubble-water interface is ultrasonically enhanced due to high-velocity radial bubble oscillations. PFC sonochemical kinetics are slower for PFBS and further diminished for PFBA as compared to longer analogs, suggesting that PFBX surface films are of lower stability due to their greater water solubility.

A Markovian model of evolving world input-output network

PubMed Central

Isacchini, Giulio

2017-01-01

The initial theoretical connections between Leontief input-output models and Markov chains were established back in 1950s. However, considering the wide variety of mathematical properties of Markov chains, so far there has not been a full investigation of evolving world economic networks with Markov chain formalism. In this work, using the recently available world input-output database, we investigated the evolution of the world economic network from 1995 to 2011 through analysis of a time series of finite Markov chains. We assessed different aspects of this evolving system via different known properties of the Markov chains such as mixing time, Kemeny constant, steady state probabilities and perturbation analysis of the transition matrices. First, we showed how the time series of mixing times and Kemeny constants could be used as an aggregate index of globalization. Next, we focused on the steady state probabilities as a measure of structural power of the economies that are comparable to GDP shares of economies as the traditional index of economies welfare. Further, we introduced two measures of systemic risk, called systemic influence and systemic fragility, where the former is the ratio of number of influenced nodes to the total number of nodes, caused by a shock in the activity of a node, and the latter is based on the number of times a specific economic node is affected by a shock in the activity of any of the other nodes. Finally, focusing on Kemeny constant as a global indicator of monetary flow across the network, we showed that there is a paradoxical effect of a change in activity levels of economic nodes on the overall flow of the world economic network. While the economic slowdown of the majority of nodes with high structural power results to a slower average monetary flow over the network, there are some nodes, where their slowdowns improve the overall quality of the network in terms of connectivity and the average flow of the money. PMID:29065145

Self-assembly and transformation of hybrid nano-objects and nanostructures under equilibrium and non-equilibrium conditions

NASA Astrophysics Data System (ADS)

Mann, Stephen

2009-10-01

Understanding how chemically derived processes control the construction and organization of matter across extended and multiple length scales is of growing interest in many areas of materials research. Here we review present equilibrium and non-equilibrium self-assembly approaches to the synthetic construction of discrete hybrid (inorganic-organic) nano-objects and higher-level nanostructured networks. We examine a range of synthetic modalities under equilibrium conditions that give rise to integrative self-assembly (supramolecular wrapping, nanoscale incarceration and nanostructure templating) or higher-order self-assembly (programmed/directed aggregation). We contrast these strategies with processes of transformative self-assembly that use self-organizing media, reaction-diffusion systems and coupled mesophases to produce higher-level hybrid structures under non-equilibrium conditions. Key elements of the constructional codes associated with these processes are identified with regard to existing theoretical knowledge, and presented as a heuristic guideline for the rational design of hybrid nano-objects and nanomaterials.

Origins of the elastic behavior of nanoparticle chain aggregates: Measurements using nanostructure manipulation device

NASA Astrophysics Data System (ADS)

Suh, Yong J.; Friedlander, Sheldon K.

2003-03-01

Nanoscale studies were conducted on the dynamic behavior of individual nanoparticle chain aggregates (NCAs) and their networks. For this purpose, device was fabricated to apply tension to NCA under controlled conditions. The device is composed of a specimen support and a cartridge. The specimen support is a deformable alloy disk with a narrow slit across which the NCAs are deposited; the cartridge is used to connect the specimen support to a specimen elongation support holder. The aggregates were stretched using the specimen holder to widen or narrow the slit gap at speeds from 0.5 to 300 nm/s and the motion was observed with a transmission electron microscope. Most of the studies were made with carbon NCA (primary particle size between 11 and 16 nm) generated by laser ablation of a graphite target. The aggregates were deposited on the specimen support (disk) to form bridges across the slit. When tension was applied, the NCA chains remained attached at the slit edges; the chains stretched as kinks on the scale of a few particle diameters were straightened by rotation and/or grain boundary sliding at particle-particle interfaces. After the chain became taut, increasing tension produced little additional extension. Eventually, the chain broke, the tension relaxed, and the elastically strained portions along the NCA recovered. This led to fast contraction of the two broken ends. In one of the cases studied in detail, a small primary particle in the chain doubled in length before the chain broke at this site. This probably occurred because of the high tensile stress in the small particle. In separate experiments, a network of carbon NCA was produced by increased deposition around the slit of a specimen support. Chains in the network broke successively as the network stretched. Some of the chains broke midway and not at the junctures with each other. They contracted fast showing behavior similar to that of the individual aggregates. Possible applications to the behavior of nanocomposite materials composed of blends of NCAs and molecular polymers (e.g., rubber) are described.

Conformal field theory out of equilibrium: a review

NASA Astrophysics Data System (ADS)

Bernard, Denis; Doyon, Benjamin

2016-06-01

We provide a pedagogical review of the main ideas and results in non-equilibrium conformal field theory and connected subjects. These concern the understanding of quantum transport and its statistics at and near critical points. Starting with phenomenological considerations, we explain the general framework, illustrated by the example of the Heisenberg quantum chain. We then introduce the main concepts underlying conformal field theory (CFT), the emergence of critical ballistic transport, and the CFT scattering construction of non-equilibrium steady states. Using this we review the theory for energy transport in homogeneous one-dimensional critical systems, including the complete description of its large deviations and the resulting (extended) fluctuation relations. We generalize some of these ideas to one-dimensional critical charge transport and to the presence of defects, as well as beyond one-dimensional criticality. We describe non-equilibrium transport in free-particle models, where connections are made with generalized Gibbs ensembles, and in higher-dimensional and non-integrable quantum field theories, where the use of the powerful hydrodynamic ideas for non-equilibrium steady states is explained. We finish with a list of open questions. The review does not assume any advanced prior knowledge of conformal field theory, large-deviation theory or hydrodynamics.

Network-scale dynamics of sediment mixtures: how do tectonics affect surface bed texture and channel slope?

NASA Astrophysics Data System (ADS)

Gasparini, N. M.; Bras, R. L.; Tucker, G. E.

2003-04-01

An alluvial channel's slope and bed texture are intimately linked. Along with fluvial discharge, these variables are the key players in setting alluvial transport rates. We know that both channel slope and mean grain size usually decrease downstream, but how sensitive are these variables to tectonic changes? Are basin concavity and downstream fining drastically disrupted during transitions from one tectonic regime to another? We explore these questions using the CHILD numerical landscape evolution model to generate alluvial networks composed of a sand and gravel mixture. The steady-state and transient patterns of both channel slope and sediment texture are investigated. The steady-state patterns in slope and sediment texture are verified independently by solving the erosion equations under equilibrium conditions, i.e. the case when the erosion rate is equal to the uplift rate across the entire landscape. The inclusion of surface texture as a free parameter (as opposed to just channel slope) leads to some surprising results. In all cases, an increase in uplift rate results in channel beds which are finer at equilibrium (for a given drainage area). Higher uplift rates imply larger equilibrium transport rates; this leads to finer channels that have a smaller critical shear stress to entrain material, and therefore more material can be transported for a given discharge (and channel slope). Changes in equilibrium slopes are less intuitive. An increase in uplift rates can cause channel slopes to increase, remain the same, or decrease, depending on model parameter values. In the surprising case in which equilibrium channel slopes decrease with increasing uplift rates, we suggest that surface texture changes more than compensate for the required increase in transport rates, causing channel slopes to decrease. These results highlight the important role of sediment grain size in determining transport rates and caution us against ignoring this important variable in fluvial networks.

An experimental study of the Online Information Paradox: Does en-route information improve road network performance?

PubMed Central

2017-01-01

This study investigates the empirical presence of a theoretical transportation paradox, defined as the “Online Information Paradox” (OIP). The paradox suggests that, for certain road networks, the provision of online information deteriorate travel conditions for all users of that network relative to the situation where no online information is provided to users. The analytical presence of the paradox was derived for a specific network structure by using two equilibrium models, the first being the Expected User Equilibrium (EUE) solution (no information scenario) and the other being the User Equilibrium with Recourse (UER) solution (with information scenario). An incentivised computerised route choice game was designed using the concepts of experimental economics and administered in a controlled laboratory environment to investigate the physical presence of the paradox. Aggregate statistics of path flows and Total System Travel Costs (TSTC) were used to compare the experimental results with the theoretical findings. A total of 12 groups of 12 participants completed the experiment and the OIP and the occurrence of the OIP being significant was observed in 11 of the 12 cases. Though information increased travel costs for users on average, it reduced the volatility of travel costs experienced in the no information scenario indicating that information can achieve a more reliable system. Further replications of similar experiments and more importantly field based identification of the phenomena will force transport professionals to be aware of the emergence of the paradox. In addition, studies such as this emphasise the need for the adoption of adaptive traffic assignment techniques to appropriately model the acquisition of information on a road network. PMID:28902854

Elastin: a representative ideal protein elastomer.

PubMed Central

Urry, D W; Hugel, T; Seitz, M; Gaub, H E; Sheiba, L; Dea, J; Xu, J; Parker, T

2002-01-01

During the last half century, identification of an ideal (predominantly entropic) protein elastomer was generally thought to require that the ideal protein elastomer be a random chain network. Here, we report two new sets of data and review previous data. The first set of new data utilizes atomic force microscopy to report single-chain force-extension curves for (GVGVP)(251) and (GVGIP)(260), and provides evidence for single-chain ideal elasticity. The second class of new data provides a direct contrast between low-frequency sound absorption (0.1-10 kHz) exhibited by random-chain network elastomers and by elastin protein-based polymers. Earlier composition, dielectric relaxation (1-1000 MHz), thermoelasticity, molecular mechanics and dynamics calculations and thermodynamic and statistical mechanical analyses are presented, that combine with the new data to contrast with random-chain network rubbers and to detail the presence of regular non-random structural elements of the elastin-based systems that lose entropic elastomeric force upon thermal denaturation. The data and analyses affirm an earlier contrary argument that components of elastin, the elastic protein of the mammalian elastic fibre, and purified elastin fibre itself contain dynamic, non-random, regularly repeating structures that exhibit dominantly entropic elasticity by means of a damping of internal chain dynamics on extension. PMID:11911774

How time delay and network design shape response patterns in biochemical negative feedback systems.

PubMed

Börsch, Anastasiya; Schaber, Jörg

2016-08-24

Negative feedback in combination with time delay can bring about both sustained oscillations and adaptive behaviour in cellular networks. Here, we study which design features of systems with delayed negative feedback shape characteristic response patterns with special emphasis on the role of time delay. To this end, we analyse generic two-dimensional delay differential equations describing the dynamics of biochemical signal-response networks. We investigate the influence of several design features on the stability of the model equilibrium, i.e., presence of auto-inhibition and/or mass conservation and the kind and/or strength of the delayed negative feedback. We show that auto-inhibition and mass conservation have a stabilizing effect, whereas increasing abruptness and decreasing feedback threshold have a de-stabilizing effect on the model equilibrium. Moreover, applying our theoretical analysis to the mammalian p53 system we show that an auto-inhibitory feedback can decouple period and amplitude of an oscillatory response, whereas the delayed feedback can not. Our theoretical framework provides insight into how time delay and design features of biochemical networks act together to elicit specific characteristic response patterns. Such insight is useful for constructing synthetic networks and controlling their behaviour in response to external stimulation.

The effect of non-equilibrium metal cooling on the interstellar medium

NASA Astrophysics Data System (ADS)

Capelo, Pedro R.; Bovino, Stefano; Lupi, Alessandro; Schleicher, Dominik R. G.; Grassi, Tommaso

2018-04-01

By using a novel interface between the modern smoothed particle hydrodynamics code GASOLINE2 and the chemistry package KROME, we follow the hydrodynamical and chemical evolution of an isolated galaxy. In order to assess the relevance of different physical parameters and prescriptions, we constructed a suite of 10 simulations, in which we vary the chemical network (primordial and metal species), how metal cooling is modelled (non-equilibrium versus equilibrium; optically thin versus thick approximation), the initial gas metallicity (from 10 to 100 per cent solar), and how molecular hydrogen forms on dust. This is the first work in which metal injection from supernovae, turbulent metal diffusion, and a metal network with non-equilibrium metal cooling are self-consistently included in a galaxy simulation. We find that properly modelling the chemical evolution of several metal species and the corresponding non-equilibrium metal cooling has important effects on the thermodynamics of the gas, the chemical abundances, and the appearance of the galaxy: the gas is typically warmer, has a larger molecular-gas mass fraction, and has a smoother disc. We also conclude that, at relatively high metallicity, the choice of molecular-hydrogen formation rates on dust is not crucial. Moreover, we confirm that a higher initial metallicity produces a colder gas and a larger fraction of molecular gas, with the low-metallicity simulation best matching the observed molecular Kennicutt-Schmidt relation. Finally, our simulations agree quite well with observations that link star formation rate to metal emission lines.

Investigating the effects of peptoid substitutions in self-assembly of Fmoc-diphenylalanine derivatives.

PubMed

Rajbhandary, Annada; Nilsson, Bradley L

2017-03-01

Low molecular weight agents that undergo self-assembly into fibril networks with hydrogel properties are promising biomaterials. Most low molecular weight hydrogelators are discovered empirically or serendipitously due to imperfect understanding of the mechanisms of self-assembly, the packing structure of self-assembled materials, and how the self-assembly process corresponds to emergent hydrogelation. Herein, the mechanisms of self-assembly and hydrogelation of N-fluorenylmethoxycarbonyl diphenylalanine (Fmoc-PhePhe), a well-studied low molecular weight hydrogelator, is probed by systematic comparison with derivatives in which Phe residues are replaced by corresponding N-benzyl glycine peptoid (Nphe) analogs. Peptoids are peptidomimetics that shift display of side chain functionality from the α-carbon to the terminal nitrogen. This alters the hydrogen bonding capacity, the side chain presentation geometry, amide cis/trans isomerization equilibrium, and β-sheet potential of the peptoid relative to the corresponding amino acid in the context of peptidic polymers. It was found that amino acid/peptoid hybrids Fmoc-Phe-Nphe and Fmoc-Nphe-Phe have altered fibril self-assembly propensity and reduced hydrogelation capacity relative to the parent dipeptide, and that fibril self-assembly of the dipeptoid, Fmoc-Nphe-Nphe, is completely curtailed. These findings provide insight into the potential of low molecular weight peptoids and peptide/peptoid hybrids as hydrogelation agents and illuminate the importance of hydrogen bonding and π-π interaction geometry in facilitating self-assembly of Fmoc-Phe-Phe. © 2016 Wiley Periodicals, Inc.

Fluxoids behavior in superconducting ladders

NASA Astrophysics Data System (ADS)

Sharon, Omri J.; Haham, Noam; Shaulov, Avner; Yeshurun, Yosef

2018-03-01

The nature of the interaction between fluxoids and between them and the external magnetic field is studied in one-dimensional superconducting networks. An Ising like expression is derived for the energy of a network revealing that fluxoids behave as repulsively interacting objects driven towards the network center by the effective applied field. Competition between these two interactions determines the equilibrium arrangement of fluxoids in the network as a function of the applied field. It is demonstrated that the fluxoids configurations are not always commensurate to the network symmetry. Incommensurate, degenerated configurations may be formed even in networks with an odd number of loops.

Parity-Time Symmetry Breaking in Spin Chains.

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

Galda, Alexey; Vinokur, Valerii M.

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing themore » action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.« less

Temperature profile and equipartition law in a Langevin harmonic chain

NASA Astrophysics Data System (ADS)

Kim, Sangrak

2017-09-01

Temperature profile in a Langevin harmonic chain is explicitly derived and the validity of the equipartition law is checked. First, we point out that the temperature profile in previous studies does not agree with the equipartition law: In thermal equilibrium, the temperature profile deviates from the same temperature distribution against the equipartition law, particularly at the ends of the chain. The matrix connecting temperatures of the heat reservoirs and the temperatures of the harmonic oscillators turns out to be a probability matrix. By explicitly calculating the power spectrum of the probability matrix, we will show that the discrepancy comes from the neglect of the power spectrum in higher frequency ω, which is in decay mode, and related with the imaginary number of wave number q.

A Correlated Ab Initio Study of Linear Carbon-Chain Radicals C(sub n)H (n=2-7)

NASA Technical Reports Server (NTRS)

Woon, David E.

1995-01-01

Linear carbon-chain radicals C(sub n) H for n = 2-7 have been studied with correlation consistent valence and core-valence basis sets and the coupled cluster method RCCSD(T). Equilibrium structures, rotational constants, and dipole moments are reported and compared with available experimental data. The ground state of the even-n series changes from 2Sigma(+) to 2Pi as the chain is extended. For C4H, the 2Sigma(+) state was found to lie only 72 cm(exp -1) below the 2Pi state in the estimated complete basis set limit for valence correlation. The C2H(-) and C3H(-) anions have also been characterized.

Parity-time symmetry breaking in spin chains

NASA Astrophysics Data System (ADS)

Galda, Alexey; Vinokur, Valerii M.

2018-05-01

We investigate nonequilibrium phase transitions in classical Heisenberg spin chains associated with spontaneous breaking of parity-time (PT ) symmetry of the system under the action of Slonczewski spin-transfer torque (STT) modeled by an applied imaginary magnetic field. We reveal the STT-driven PT symmetry-breaking phase transition between the regimes of precessional and exponentially damped spin dynamics and show that its several properties can be derived from the distribution of zeros of the system's partition function, the approach first introduced by Yang and Lee for studying equilibrium phase transitions in Ising spin chains. The physical interpretation of imaginary magnetic field as describing the action of nonconservative forces opens the possibility of direct observations of Lee-Yang zeros in nonequilibrium physical systems.

Dynamics of Bottlebrush Networks

NASA Astrophysics Data System (ADS)

Cao, Zhen; Daniel, William; Vatankhah-Varnosfaderani, Mohammad; Sheiko, Sergei; Dobrynin, Andrey

The deformation dynamics of bottlebrush networks in a melt state is studied using a combination of theoretical, computational, and experimental techniques. Three main molecular relaxation processes are identified in these systems: (i) relaxation of the side chains, (ii) relaxation of the bottlebrush backbones on length scales shorter than the bottlebrush Kuhn length (bK) , and (iii) relaxation of the bottlebrush network strands between cross-links. The relaxation of side chains having a degree of polymerization (DP), nsc, dominates the network dynamics on the time scales τ0 < t <=τsc , where τ0 and τsc τ0 (nsc + 1)2 are the characteristic relaxation times of monomeric units and side chains, respectively. In this time interval, the shear modulus at small deformations decays with time as G0BB (t) t - 1 / 2. On time scales t >τsc, bottlebrush elastomers behave as networks of filaments with a shear modulus G0BB (t) (nsc + 1)- 1 / 4t - 1 / 2 . Finally, the response of the bottlebrush networks becomes time independent at times scales longer than the Rouse time of the bottlebrush network strands. In this time interval, the network shear modulus depends on the network molecular parameters as G0BB (t) (nsc + 1)-1N-1 . Analysis of the simulation data shows that the stress evolution in the bottlebrush networks during constant strain-rate deformation can be described by a universal function. NSF DMR-1409710, DMR-1407645, DMR-1624569, DMR-1436201.

Dimension of ring polymers in bulk studied by Monte-Carlo simulation and self-consistent theory.

PubMed

Suzuki, Jiro; Takano, Atsushi; Deguchi, Tetsuo; Matsushita, Yushu

2009-10-14

We studied equilibrium conformations of ring polymers in melt over the wide range of segment number N of up to 4096 with Monte-Carlo simulation and obtained N dependence of radius of gyration of chains R(g). The simulation model used is bond fluctuation model (BFM), where polymer segments bear excluded volume; however, the excluded volume effect vanishes at N-->infinity, and linear polymer can be regarded as an ideal chain. Simulation for ring polymers in melt was performed, and the nu value in the relationship R(g) proportional to N(nu) is decreased gradually with increasing N, and finally it reaches the limiting value, 1/3, in the range of N>or=1536, i.e., R(g) proportional to N(1/3). We confirmed that the simulation result is consistent with that of the self-consistent theory including the topological effect and the osmotic pressure of ring polymers. Moreover, the averaged chain conformation of ring polymers in equilibrium state was given in the BFM. In small N region, the segment density of each molecule near the center of mass of the molecule is decreased with increasing N. In large N region the decrease is suppressed, and the density is found to be kept constant without showing N dependence. This means that ring polymer molecules do not segregate from the other molecules even if ring polymers in melt have the relationship nu=1/3. Considerably smaller dimensions of ring polymers at high molecular weight are due to their inherent nature of having no chain ends, and hence they have less-entangled conformations.

Branching points in the low-temperature dipolar hard sphere fluid

NASA Astrophysics Data System (ADS)

Rovigatti, Lorenzo; Kantorovich, Sofia; Ivanov, Alexey O.; Tavares, José Maria; Sciortino, Francesco

2013-10-01

In this contribution, we investigate the low-temperature, low-density behaviour of dipolar hard-sphere (DHS) particles, i.e., hard spheres with dipoles embedded in their centre. We aim at describing the DHS fluid in terms of a network of chains and rings (the fundamental clusters) held together by branching points (defects) of different nature. We first introduce a systematic way of classifying inter-cluster connections according to their topology, and then employ this classification to analyse the geometric and thermodynamic properties of each class of defects, as extracted from state-of-the-art equilibrium Monte Carlo simulations. By computing the average density and energetic cost of each defect class, we find that the relevant contribution to inter-cluster interactions is indeed provided by (rare) three-way junctions and by four-way junctions arising from parallel or anti-parallel locally linear aggregates. All other (numerous) defects are either intra-cluster or associated to low cluster-cluster interaction energies, suggesting that these defects do not play a significant part in the thermodynamic description of the self-assembly processes of dipolar hard spheres.

Broken detailed balance and non-equilibrium dynamics in living systems: a review

NASA Astrophysics Data System (ADS)

Gnesotto, F. S.; Mura, F.; Gladrow, J.; Broedersz, C. P.

2018-06-01

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

Broken detailed balance and non-equilibrium dynamics in living systems: a review.

PubMed

Gnesotto, F S; Mura, F; Gladrow, J; Broedersz, C P

2018-06-01

Living systems operate far from thermodynamic equilibrium. Enzymatic activity can induce broken detailed balance at the molecular scale. This molecular scale breaking of detailed balance is crucial to achieve biological functions such as high-fidelity transcription and translation, sensing, adaptation, biochemical patterning, and force generation. While biological systems such as motor enzymes violate detailed balance at the molecular scale, it remains unclear how non-equilibrium dynamics manifests at the mesoscale in systems that are driven through the collective activity of many motors. Indeed, in several cellular systems the presence of non-equilibrium dynamics is not always evident at large scales. For example, in the cytoskeleton or in chromosomes one can observe stationary stochastic processes that appear at first glance thermally driven. This raises the question how non-equilibrium fluctuations can be discerned from thermal noise. We discuss approaches that have recently been developed to address this question, including methods based on measuring the extent to which the system violates the fluctuation-dissipation theorem. We also review applications of this approach to reconstituted cytoskeletal networks, the cytoplasm of living cells, and cell membranes. Furthermore, we discuss a more recent approach to detect actively driven dynamics, which is based on inferring broken detailed balance. This constitutes a non-invasive method that uses time-lapse microscopy data, and can be applied to a broad range of systems in cells and tissue. We discuss the ideas underlying this method and its application to several examples including flagella, primary cilia, and cytoskeletal networks. Finally, we briefly discuss recent developments in stochastic thermodynamics and non-equilibrium statistical mechanics, which offer new perspectives to understand the physics of living systems.

Supply network science: Emergence of a new perspective on a classical field

NASA Astrophysics Data System (ADS)

Brintrup, Alexandra; Ledwoch, Anna

2018-03-01

Supply networks emerge as companies procure goods from one another to produce their own products. Due to a chronic lack of data, studies on these emergent structures have long focussed on local neighbourhoods, assuming simple, chain-like structures. However, studies conducted since 2001 have shown that supply chains are indeed complex networks that exhibit similar organisational patterns to other network types. In this paper, we present a critical review of theoretical and model based studies which conceptualise supply chains from a network science perspective, showing that empirical data do not always support theoretical models that were developed, and argue that different industrial settings may present different characteristics. Consequently, a need that arises is the development and reconciliation of interpretation across different supply network layers such as contractual relations, material flow, financial links, and co-patenting, as these different projections tend to remain in disciplinary siloes. Other gaps include a lack of null models that show whether the observed properties are meaningful, a lack of dynamical models that can inform how layers evolve and adopt to changes, and a lack of studies that investigate how local decisions enable emergent outcomes. We conclude by asking the network science community to help bridge these gaps by engaging with this important area of research.

Supply network science: Emergence of a new perspective on a classical field.

PubMed

Brintrup, Alexandra; Ledwoch, Anna

2018-03-01

Supply networks emerge as companies procure goods from one another to produce their own products. Due to a chronic lack of data, studies on these emergent structures have long focussed on local neighbourhoods, assuming simple, chain-like structures. However, studies conducted since 2001 have shown that supply chains are indeed complex networks that exhibit similar organisational patterns to other network types. In this paper, we present a critical review of theoretical and model based studies which conceptualise supply chains from a network science perspective, showing that empirical data do not always support theoretical models that were developed, and argue that different industrial settings may present different characteristics. Consequently, a need that arises is the development and reconciliation of interpretation across different supply network layers such as contractual relations, material flow, financial links, and co-patenting, as these different projections tend to remain in disciplinary siloes. Other gaps include a lack of null models that show whether the observed properties are meaningful, a lack of dynamical models that can inform how layers evolve and adopt to changes, and a lack of studies that investigate how local decisions enable emergent outcomes. We conclude by asking the network science community to help bridge these gaps by engaging with this important area of research.

Remarks on the chemical Fokker-Planck and Langevin equations: Nonphysical currents at equilibrium.

PubMed

Ceccato, Alessandro; Frezzato, Diego

2018-02-14

The chemical Langevin equation and the associated chemical Fokker-Planck equation are well-known continuous approximations of the discrete stochastic evolution of reaction networks. In this work, we show that these approximations suffer from a physical inconsistency, namely, the presence of nonphysical probability currents at the thermal equilibrium even for closed and fully detailed-balanced kinetic schemes. An illustration is given for a model case.

Rubber elasticity for percolation network consisting of Gaussian chains.

PubMed

Nishi, Kengo; Noguchi, Hiroshi; Sakai, Takamasa; Shibayama, Mitsuhiro

2015-11-14

A theory describing the elastic modulus for percolation networks of Gaussian chains on general lattices such as square and cubic lattices is proposed and its validity is examined with simulation and mechanical experiments on well-defined polymer networks. The theory was developed by generalizing the effective medium approximation (EMA) for Hookian spring network to Gaussian chain networks. From EMA theory, we found that the ratio of the elastic modulus at p, G to that at p = 1, G0, must be equal to G/G0 = (p - 2/f)/(1 - 2/f) if the position of sites can be determined so as to meet the force balance, where p is the degree of cross-linking reaction. However, the EMA prediction cannot be applicable near its percolation threshold because EMA is a mean field theory. Thus, we combine real-space renormalization and EMA and propose a theory called real-space renormalized EMA, i.e., REMA. The elastic modulus predicted by REMA is in excellent agreement with the results of simulations and experiments of near-ideal diamond lattice gels.

Rubber elasticity for percolation network consisting of Gaussian chains

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

Nishi, Kengo, E-mail: kengo.nishi@phys.uni-goettingen.de, E-mail: sakai@tetrapod.t.u-tokyo.ac.jp, E-mail: sibayama@issp.u-tokyo.ac.jp; Noguchi, Hiroshi; Shibayama, Mitsuhiro, E-mail: kengo.nishi@phys.uni-goettingen.de, E-mail: sakai@tetrapod.t.u-tokyo.ac.jp, E-mail: sibayama@issp.u-tokyo.ac.jp

2015-11-14

A theory describing the elastic modulus for percolation networks of Gaussian chains on general lattices such as square and cubic lattices is proposed and its validity is examined with simulation and mechanical experiments on well-defined polymer networks. The theory was developed by generalizing the effective medium approximation (EMA) for Hookian spring network to Gaussian chain networks. From EMA theory, we found that the ratio of the elastic modulus at p, G to that at p = 1, G{sub 0}, must be equal to G/G{sub 0} = (p − 2/f)/(1 − 2/f) if the position of sites can be determined somore » as to meet the force balance, where p is the degree of cross-linking reaction. However, the EMA prediction cannot be applicable near its percolation threshold because EMA is a mean field theory. Thus, we combine real-space renormalization and EMA and propose a theory called real-space renormalized EMA, i.e., REMA. The elastic modulus predicted by REMA is in excellent agreement with the results of simulations and experiments of near-ideal diamond lattice gels.« less

A Unified Framework for Complex Networks with Degree Trichotomy Based on Markov Chains.

PubMed

Hui, David Shui Wing; Chen, Yi-Chao; Zhang, Gong; Wu, Weijie; Chen, Guanrong; Lui, John C S; Li, Yingtao

2017-06-16

This paper establishes a Markov chain model as a unified framework for describing the evolution processes in complex networks. The unique feature of the proposed model is its capability in addressing the formation mechanism that can reflect the "trichotomy" observed in degree distributions, based on which closed-form solutions can be derived. Important special cases of the proposed unified framework are those classical models, including Poisson, Exponential, Power-law distributed networks. Both simulation and experimental results demonstrate a good match of the proposed model with real datasets, showing its superiority over the classical models. Implications of the model to various applications including citation analysis, online social networks, and vehicular networks design, are also discussed in the paper.

Network-Theoretic Modeling of Fluid Flow

DTIC Science & Technology

2015-07-29

Final Report STIR: Network-Theoretic Modeling of Fluid Flow ARO Grant W911NF-14-1-0386 Program manager: Dr. Samuel Stanton ( August 1, 2014–April 30...Morzyński, M., and Comte , P., “A finite-time thermodynamics of unsteady fluid flows,” Journal of Non-Equilibrium Thermody- namics, Vol. 33, No. 2

Dynamic pricing of network goods with boundedly rational consumers.

PubMed

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-07

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller's optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product's user base evolving over time and consumers basing their choices on a mixture of a myopic and a "stubborn" expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice.

Molecular Mechanisms of Stress-Responsive Changes in Collagen and Elastin Networks in Skin.

PubMed

Aziz, Jazli; Shezali, Hafiz; Radzi, Zamri; Yahya, Noor Azlin; Abu Kassim, Noor Hayaty; Czernuszka, Jan; Rahman, Mohammad Tariqur

2016-01-01

Collagen and elastin networks make up the majority of the extracellular matrix in many organs, such as the skin. The mechanisms which are involved in the maintenance of homeostatic equilibrium of these networks are numerous, involving the regulation of genetic expression, growth factor secretion, signalling pathways, secondary messaging systems, and ion channel activity. However, many factors are capable of disrupting these pathways, which leads to an imbalance of homeostatic equilibrium. Ultimately, this leads to changes in the physical nature of skin, both functionally and cosmetically. Although various factors have been identified, including carcinogenesis, ultraviolet exposure, and mechanical stretching of skin, it was discovered that many of them affect similar components of regulatory pathways, such as fibroblasts, lysyl oxidase, and fibronectin. Additionally, it was discovered that the various regulatory pathways intersect with each other at various stages instead of working independently of each other. This review paper proposes a model which elucidates how these molecular pathways intersect with one another, and how various internal and external factors can disrupt these pathways, ultimately leading to a disruption in collagen and elastin networks. © 2016 S. Karger AG, Basel.

Dynamic pricing of network goods with boundedly rational consumers

PubMed Central

Radner, Roy; Radunskaya, Ami; Sundararajan, Arun

2014-01-01

We present a model of dynamic monopoly pricing for a good that displays network effects. In contrast with the standard notion of a rational-expectations equilibrium, we model consumers as boundedly rational and unable either to pay immediate attention to each price change or to make accurate forecasts of the adoption of the network good. Our analysis shows that the seller’s optimal price trajectory has the following structure: The price is low when the user base is below a target level, is high when the user base is above the target, and is set to keep the user base stationary once the target level has been attained. We show that this pricing policy is robust to a number of extensions, which include the product’s user base evolving over time and consumers basing their choices on a mixture of a myopic and a “stubborn” expectation of adoption. Our results differ significantly from those that would be predicted by a model based on rational-expectations equilibrium and are more consistent with the pricing of network goods observed in practice. PMID:24367101

Equilibria of perceptrons for simple contingency problems.

PubMed

Dawson, Michael R W; Dupuis, Brian

2012-08-01

The contingency between cues and outcomes is fundamentally important to theories of causal reasoning and to theories of associative learning. Researchers have computed the equilibria of Rescorla-Wagner models for a variety of contingency problems, and have used these equilibria to identify situations in which the Rescorla-Wagner model is consistent, or inconsistent, with normative models of contingency. Mathematical analyses that directly compare artificial neural networks to contingency theory have not been performed, because of the assumed equivalence between the Rescorla-Wagner learning rule and the delta rule training of artificial neural networks. However, recent results indicate that this equivalence is not as straightforward as typically assumed, suggesting a strong need for mathematical accounts of how networks deal with contingency problems. One such analysis is presented here, where it is proven that the structure of the equilibrium for a simple network trained on a basic contingency problem is quite different from the structure of the equilibrium for a Rescorla-Wagner model faced with the same problem. However, these structural differences lead to functionally equivalent behavior. The implications of this result for the relationships between associative learning, contingency theory, and connectionism are discussed.

Self-Coexistence among IEEE 802.22 Networks: Distributed Allocation of Power and Channel

PubMed Central

Sakin, Sayef Azad; Alamri, Atif; Tran, Nguyen H.

2017-01-01

Ensuring self-coexistence among IEEE 802.22 networks is a challenging problem owing to opportunistic access of incumbent-free radio resources by users in co-located networks. In this study, we propose a fully-distributed non-cooperative approach to ensure self-coexistence in downlink channels of IEEE 802.22 networks. We formulate the self-coexistence problem as a mixed-integer non-linear optimization problem for maximizing the network data rate, which is an NP-hard one. This work explores a sub-optimal solution by dividing the optimization problem into downlink channel allocation and power assignment sub-problems. Considering fairness, quality of service and minimum interference for customer-premises-equipment, we also develop a greedy algorithm for channel allocation and a non-cooperative game-theoretic framework for near-optimal power allocation. The base stations of networks are treated as players in a game, where they try to increase spectrum utilization by controlling power and reaching a Nash equilibrium point. We further develop a utility function for the game to increase the data rate by minimizing the transmission power and, subsequently, the interference from neighboring networks. A theoretical proof of the uniqueness and existence of the Nash equilibrium has been presented. Performance improvements in terms of data-rate with a degree of fairness compared to a cooperative branch-and-bound-based algorithm and a non-cooperative greedy approach have been shown through simulation studies. PMID:29215591

Self-Coexistence among IEEE 802.22 Networks: Distributed Allocation of Power and Channel.

PubMed

Sakin, Sayef Azad; Razzaque, Md Abdur; Hassan, Mohammad Mehedi; Alamri, Atif; Tran, Nguyen H; Fortino, Giancarlo

2017-12-07

Ensuring self-coexistence among IEEE 802.22 networks is a challenging problem owing to opportunistic access of incumbent-free radio resources by users in co-located networks. In this study, we propose a fully-distributed non-cooperative approach to ensure self-coexistence in downlink channels of IEEE 802.22 networks. We formulate the self-coexistence problem as a mixed-integer non-linear optimization problem for maximizing the network data rate, which is an NP-hard one. This work explores a sub-optimal solution by dividing the optimization problem into downlink channel allocation and power assignment sub-problems. Considering fairness, quality of service and minimum interference for customer-premises-equipment, we also develop a greedy algorithm for channel allocation and a non-cooperative game-theoretic framework for near-optimal power allocation. The base stations of networks are treated as players in a game, where they try to increase spectrum utilization by controlling power and reaching a Nash equilibrium point. We further develop a utility function for the game to increase the data rate by minimizing the transmission power and, subsequently, the interference from neighboring networks. A theoretical proof of the uniqueness and existence of the Nash equilibrium has been presented. Performance improvements in terms of data-rate with a degree of fairness compared to a cooperative branch-and-bound-based algorithm and a non-cooperative greedy approach have been shown through simulation studies.

Network Leadership: An Emerging Practice

ERIC Educational Resources Information Center

Tremblay, Christopher W.

2012-01-01

Network leadership is an emerging approach that can have an impact on change in education and in society. According to Merriam-Webster (2011), a network is "an interconnected or interrelated chain, group, or system." Intentional interconnectedness is what separates network leadership from other leadership theories. Network leadership has the…

Numerical time evolution of ETH spin chains by means of matrix product density operators

NASA Astrophysics Data System (ADS)

White, Christopher; Zaletel, Michael; Mong, Roger; Refael, Gil

We introduce a method for approximating density operators of 1D systems that, when combined with a standard framework for time evolution (TEBD), makes possible simulation of the dynamics of strongly thermalizing systems to arbitrary times. We demonstrate that the method works on both near-equilibrium initial states (Gibbs states with spatially varying temperatures) and far-from-equilibrium initial states, including quenches across phase transitions and pure states. This work was supported by the National Science Foundation Graduate Research Fellowship under Grant No. DGE \\x901144469 and by the Caltech IQIM, an NSF Physics Frontiers Center with support of the Gordon and Betty Moore.

Structured Modeling and Analysis of Stochastic Epidemics with Immigration and Demographic Effects

PubMed Central

Baumann, Hendrik; Sandmann, Werner

2016-01-01

Stochastic epidemics with open populations of variable population sizes are considered where due to immigration and demographic effects the epidemic does not eventually die out forever. The underlying stochastic processes are ergodic multi-dimensional continuous-time Markov chains that possess unique equilibrium probability distributions. Modeling these epidemics as level-dependent quasi-birth-and-death processes enables efficient computations of the equilibrium distributions by matrix-analytic methods. Numerical examples for specific parameter sets are provided, which demonstrates that this approach is particularly well-suited for studying the impact of varying rates for immigration, births, deaths, infection, recovery from infection, and loss of immunity. PMID:27010993

Structured Modeling and Analysis of Stochastic Epidemics with Immigration and Demographic Effects.

PubMed

Baumann, Hendrik; Sandmann, Werner

2016-01-01

Stochastic epidemics with open populations of variable population sizes are considered where due to immigration and demographic effects the epidemic does not eventually die out forever. The underlying stochastic processes are ergodic multi-dimensional continuous-time Markov chains that possess unique equilibrium probability distributions. Modeling these epidemics as level-dependent quasi-birth-and-death processes enables efficient computations of the equilibrium distributions by matrix-analytic methods. Numerical examples for specific parameter sets are provided, which demonstrates that this approach is particularly well-suited for studying the impact of varying rates for immigration, births, deaths, infection, recovery from infection, and loss of immunity.

Canonical Structure and Orthogonality of Forces and Currents in Irreversible Markov Chains

NASA Astrophysics Data System (ADS)

Kaiser, Marcus; Jack, Robert L.; Zimmer, Johannes

2018-03-01

We discuss a canonical structure that provides a unifying description of dynamical large deviations for irreversible finite state Markov chains (continuous time), Onsager theory, and Macroscopic Fluctuation Theory (MFT). For Markov chains, this theory involves a non-linear relation between probability currents and their conjugate forces. Within this framework, we show how the forces can be split into two components, which are orthogonal to each other, in a generalised sense. This splitting allows a decomposition of the pathwise rate function into three terms, which have physical interpretations in terms of dissipation and convergence to equilibrium. Similar decompositions hold for rate functions at level 2 and level 2.5. These results clarify how bounds on entropy production and fluctuation theorems emerge from the underlying dynamical rules. We discuss how these results for Markov chains are related to similar structures within MFT, which describes hydrodynamic limits of such microscopic models.

Thermal aging of interfacial polymer chains in ethylene-propylene-diene terpolymer/aluminum hydroxide composites: solid-state NMR study.

PubMed

Gabrielle, Brice; Lorthioir, Cédric; Lauprêtre, Françoise

2011-11-03

The possible influence of micrometric-size filler particles on the thermo-oxidative degradation behavior of the polymer chains at polymer/filler interfaces is still an open question. In this study, a cross-linked ethylene-propylene-diene (EPDM) terpolymer filled by aluminum trihydrate (ATH) particles is investigated using (1)H solid-state NMR. The time evolution of the EPDM network microstructure under thermal aging at 80 °C is monitored as a function of the exposure time and compared to that of an unfilled EPDM network displaying a similar initial structure. While nearly no variations of the topology are observed on the neat EPDM network over 5 days at 80 °C, a significant amount of chain scission phenomena are evidenced in EPDM/ATH. A specific surface effect induced by ATH on the thermodegradative properties of the polymer chains located in their vicinity is thus pointed out. Close to the filler particles, a higher amount of chain scissions are detected, and the characteristic length scale related to these interfacial regions displaying a significant thermo-oxidation process is determined as a function of the aging time.

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

Structure-preserving model reduction of large-scale logistics networks. Applications for supply chains

NASA Astrophysics Data System (ADS)

Scholz-Reiter, B.; Wirth, F.; Dashkovskiy, S.; Makuschewitz, T.; Schönlein, M.; Kosmykov, M.

2011-12-01

We investigate the problem of model reduction with a view to large-scale logistics networks, specifically supply chains. Such networks are modeled by means of graphs, which describe the structure of material flow. An aim of the proposed model reduction procedure is to preserve important features within the network. As a new methodology we introduce the LogRank as a measure for the importance of locations, which is based on the structure of the flows within the network. We argue that these properties reflect relative importance of locations. Based on the LogRank we identify subgraphs of the network that can be neglected or aggregated. The effect of this is discussed for a few motifs. Using this approach we present a meta algorithm for structure-preserving model reduction that can be adapted to different mathematical modeling frameworks. The capabilities of the approach are demonstrated with a test case, where a logistics network is modeled as a Jackson network, i.e., a particular type of queueing network.

Network analysis of pig movements: Loyalty patterns and contact chains of different holding types in Denmark

PubMed Central

Boklund, Anette; Halasa, Tariq H. B.; Toft, Nils; Lentz, Hartmut H. K.

2017-01-01

Understanding animal movements is an important factor for the development of meaningful surveillance and control programs, but also for the development of disease spread models. We analysed the Danish pig movement network using static and temporal network analysis tools to provide deeper insight in the connection between holdings dealing with pigs, such as breeding and multiplier herds, production herds, slaughterhouses or traders. Pig movements, which occurred between 1st January 2006 and 31st December 2015 in Denmark, were summarized to investigate temporal trends such as the number of active holdings, the number of registered movements and the number of pigs moved. To identify holdings and holding types with potentially higher risk for introduction or spread of diseases via pig movements, we determined loyalty patterns, annual network components and contact chains for the 24 registered holding types. The total number of active holdings as well as the number of pig movements decreased during the study period while the holding sizes increased. Around 60–90% of connections between two pig holdings were present in two consecutive years and around one third of the connections persisted within the considered time period. Weaner herds showed the highest level of in-loyalty, whereas we observed an intermediate level of in-loyalty for all breeding sites and for production herds. Boar stations, production herds and trade herds showed a high level of out-loyalty. Production herds constituted the highest proportion of holdings in the largest strongly connected component. All production sites showed low levels of in-going contact chains and we observed a high level of out-going contact chain for breeding and multiplier herds. Except for livestock auctions, all transit sites also showed low levels of out-going contact chains. Our results reflect the pyramidal structure of the underlying network. Based on the considered disease, the time frame for the calculation of network measurements needs to be adapted. Using these adapted values for loyalty and contact chains might help to identify holdings with high potential of spreading diseases and thus limit the outbreak size or support control or eradication of the considered pathogen. PMID:28662077

Network analysis of pig movements: Loyalty patterns and contact chains of different holding types in Denmark.

PubMed

Schulz, Jana; Boklund, Anette; Halasa, Tariq H B; Toft, Nils; Lentz, Hartmut H K

2017-01-01

Understanding animal movements is an important factor for the development of meaningful surveillance and control programs, but also for the development of disease spread models. We analysed the Danish pig movement network using static and temporal network analysis tools to provide deeper insight in the connection between holdings dealing with pigs, such as breeding and multiplier herds, production herds, slaughterhouses or traders. Pig movements, which occurred between 1st January 2006 and 31st December 2015 in Denmark, were summarized to investigate temporal trends such as the number of active holdings, the number of registered movements and the number of pigs moved. To identify holdings and holding types with potentially higher risk for introduction or spread of diseases via pig movements, we determined loyalty patterns, annual network components and contact chains for the 24 registered holding types. The total number of active holdings as well as the number of pig movements decreased during the study period while the holding sizes increased. Around 60-90% of connections between two pig holdings were present in two consecutive years and around one third of the connections persisted within the considered time period. Weaner herds showed the highest level of in-loyalty, whereas we observed an intermediate level of in-loyalty for all breeding sites and for production herds. Boar stations, production herds and trade herds showed a high level of out-loyalty. Production herds constituted the highest proportion of holdings in the largest strongly connected component. All production sites showed low levels of in-going contact chains and we observed a high level of out-going contact chain for breeding and multiplier herds. Except for livestock auctions, all transit sites also showed low levels of out-going contact chains. Our results reflect the pyramidal structure of the underlying network. Based on the considered disease, the time frame for the calculation of network measurements needs to be adapted. Using these adapted values for loyalty and contact chains might help to identify holdings with high potential of spreading diseases and thus limit the outbreak size or support control or eradication of the considered pathogen.

Aggregation and network formation in self-assembly of protein (H3.1) by a coarse-grained Monte Carlo simulation.

PubMed

Pandey, R B; Farmer, B L

2014-11-07

Multi-scale aggregation to network formation of interacting proteins (H3.1) are examined by a knowledge-based coarse-grained Monte Carlo simulation as a function of temperature and the number of protein chains, i.e., the concentration of the protein. Self-assembly of corresponding homo-polymers of constitutive residues (Cys, Thr, and Glu) with extreme residue-residue interactions, i.e., attractive (Cys-Cys), neutral (Thr-Thr), and repulsive (Glu-Glu), are also studied for comparison with the native protein. Visual inspections show contrast and similarity in morphological evolutions of protein assembly, aggregation of small aggregates to a ramified network from low to high temperature with the aggregation of a Cys-polymer, and an entangled network of Glu and Thr polymers. Variations in mobility profiles of residues with the concentration of the protein suggest that the segmental characteristic of proteins is altered considerably by the self-assembly from that in its isolated state. The global motion of proteins and Cys polymer chains is enhanced by their interacting network at the low temperature where isolated chains remain quasi-static. Transition from globular to random coil transition, evidenced by the sharp variation in the radius of gyration, of an isolated protein is smeared due to self-assembly of interacting networks of many proteins. Scaling of the structure factor S(q) with the wave vector q provides estimates of effective dimension D of the mass distribution at multiple length scales in self-assembly. Crossover from solid aggregates (D ∼ 3) at low temperature to a ramified fibrous network (D ∼ 2) at high temperature is observed for the protein H3.1 and Cys polymers in contrast to little changes in mass distribution (D ∼ 1.6) of fibrous Glu- and Thr-chain configurations.

Aggregation and network formation in self-assembly of protein (H3.1) by a coarse-grained Monte Carlo simulation

NASA Astrophysics Data System (ADS)

Pandey, R. B.; Farmer, B. L.

2014-11-01

Multi-scale aggregation to network formation of interacting proteins (H3.1) are examined by a knowledge-based coarse-grained Monte Carlo simulation as a function of temperature and the number of protein chains, i.e., the concentration of the protein. Self-assembly of corresponding homo-polymers of constitutive residues (Cys, Thr, and Glu) with extreme residue-residue interactions, i.e., attractive (Cys-Cys), neutral (Thr-Thr), and repulsive (Glu-Glu), are also studied for comparison with the native protein. Visual inspections show contrast and similarity in morphological evolutions of protein assembly, aggregation of small aggregates to a ramified network from low to high temperature with the aggregation of a Cys-polymer, and an entangled network of Glu and Thr polymers. Variations in mobility profiles of residues with the concentration of the protein suggest that the segmental characteristic of proteins is altered considerably by the self-assembly from that in its isolated state. The global motion of proteins and Cys polymer chains is enhanced by their interacting network at the low temperature where isolated chains remain quasi-static. Transition from globular to random coil transition, evidenced by the sharp variation in the radius of gyration, of an isolated protein is smeared due to self-assembly of interacting networks of many proteins. Scaling of the structure factor S(q) with the wave vector q provides estimates of effective dimension D of the mass distribution at multiple length scales in self-assembly. Crossover from solid aggregates (D ˜ 3) at low temperature to a ramified fibrous network (D ˜ 2) at high temperature is observed for the protein H3.1 and Cys polymers in contrast to little changes in mass distribution (D ˜ 1.6) of fibrous Glu- and Thr-chain configurations.

Supramolecular Organization of the α121-α565 Collagen IV Network*

PubMed Central

Robertson, Wesley E.; Rose, Kristie L.; Hudson, Billy G.; Vanacore, Roberto M.

2014-01-01

Collagen IV is a family of 6 chains (α1-α6), that form triple-helical protomers that assemble into supramolecular networks. Two distinct networks with chain compositions of α121 and α345 have been established. These oligomerize into separate α121 and α345 networks by a homotypic interaction through their trimeric noncollagenous (NC1) domains, forming α121 and α345 NC1 hexamers, respectively. These are stabilized by novel sulfilimine (SN) cross-links, a covalent cross-link that forms between Met93 and Hyl211 at the trimer-trimer interface. A third network with a composition of α1256 has been proposed, but its supramolecular organization has not been established. In this study we investigated the supramolecular organization of this network by determining the chain identity of sulfilimine-cross-linked NC1 domains derived from the α1256 NC1 hexamer. High resolution mass spectrometry analyses of peptides revealed that sulfilimine bonds specifically cross-link α1 to α5 and α2 to α6 NC1 domains, thus providing the spatial orientation between interacting α121 and α565 trimers. Using this information, we constructed a three-dimensional homology model in which the α565 trimer shows a good chemical and structural complementarity to the α121 trimer. Our studies provide the first chemical evidence for an α565 protomer and its heterotypic interaction with the α121 protomer. Moreover, our findings, in conjunction with our previous studies, establish that the six collagen IV chains are organized into three canonical protomers α121, α345, and α565 forming three distinct networks: α121, α345, and α121-α565, each of which is stabilized by sulfilimine bonds between their C-terminal NC1 domains. PMID:25006246

Shape characteristics of equilibrium and non-equilibrium fractal clusters.

PubMed

Mansfield, Marc L; Douglas, Jack F

2013-07-28

It is often difficult in practice to discriminate between equilibrium and non-equilibrium nanoparticle or colloidal-particle clusters that form through aggregation in gas or solution phases. Scattering studies often permit the determination of an apparent fractal dimension, but both equilibrium and non-equilibrium clusters in three dimensions frequently have fractal dimensions near 2, so that it is often not possible to discriminate on the basis of this geometrical property. A survey of the anisotropy of a wide variety of polymeric structures (linear and ring random and self-avoiding random walks, percolation clusters, lattice animals, diffusion-limited aggregates, and Eden clusters) based on the principal components of both the radius of gyration and electric polarizability tensor indicates, perhaps counter-intuitively, that self-similar equilibrium clusters tend to be intrinsically anisotropic at all sizes, while non-equilibrium processes such as diffusion-limited aggregation or Eden growth tend to be isotropic in the large-mass limit, providing a potential means of discriminating these clusters experimentally if anisotropy could be determined along with the fractal dimension. Equilibrium polymer structures, such as flexible polymer chains, are normally self-similar due to the existence of only a single relevant length scale, and are thus anisotropic at all length scales, while non-equilibrium polymer structures that grow irreversibly in time eventually become isotropic if there is no difference in the average growth rates in different directions. There is apparently no proof of these general trends and little theoretical insight into what controls the universal anisotropy in equilibrium polymer structures of various kinds. This is an obvious topic of theoretical investigation, as well as a matter of practical interest. To address this general problem, we consider two experimentally accessible ratios, one between the hydrodynamic and gyration radii, the other between the viscosity and hydrodynamic radii, as potential measures of shape anisotropy. We also find a strong correlation between anisotropy and effective fractal dimension. These observations should provide new practical methods for quantifying the nature of particle clustering in diverse contexts.

Omori Law After Exogenous Shocks on Supplier-Customer Network

NASA Astrophysics Data System (ADS)

Fujiwara, Yoshi

We study the relaxation process of a supplier-customer network after mass destruction due to two giant earthquakes, Kobe 1995 and East Japan 2011, by investigating the number of chained failures. Firstly, a mass destruction and intervention of business activities in the damaged areas can be considered as a main shock. The exogenous shock was propagated on the supplier-customer network deteriorating financial states of other firms, even if they are not located in geographical neighbors. To quantify such aftershocks, we use chained failures on the network assuming that they indicate the trace of propagation of shocks. We show that the number of chained failures in its temporal change obeys an Omori-law, a power-law relaxation. This finding implies that the relaxation is much more sluggish than one would naively expect, and that it might be possible to estimate the extent and duration of aftershocks by using the empirical law. Several issues are discussed including the origin of the long-time relaxation.

Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. I. Structural properties.

PubMed

Costa, Luciano T; Ribeiro, Mauro C C

2006-05-14

Molecular dynamics (MD) simulations have been performed for prototype models of polymer electrolytes in which the salt is an ionic liquid based on 1-alkyl-3-methylimidazolium cations and the polymer is poly(ethylene oxide), PEO. The MD simulations were performed by combining the previously proposed models for pure ionic liquids and polymer electrolytes containing simple inorganic ions. A systematic investigation of ionic liquid concentration, temperature, and the 1-alkyl- chain length, [1,3-dimethylimidazolium]PF6, and [1-butyl-3-methylimidazolium]PF6, effects on resulting equilibrium structure is provided. It is shown that the ionic liquid is dispersed in the polymeric matrix, but ionic pairs remain in the polymer electrolyte. Imidazolium cations are coordinated by both the anions and the oxygen atoms of PEO chains. Probability density maps of occurrences of nearest neighbors around imidazolium cations give a detailed physical picture of the environment experienced by cations. Conformational changes on PEO chains upon addition of the ionic liquid are identified. The equilibrium structure of simulated systems is also analyzed in reciprocal space by using the static structure factor, S(k). Calculated S(k) display a low wave-vector peak, indicating that spatial correlation in an extended-range order prevail in the ionic liquid polymer electrolytes. Long-range correlations are assigned to nonuniform distribution of ionic species within the simulation box.

Atmospheric Condensational Properties of Ultrafine Chain and Fractal Aerosol Particles

NASA Technical Reports Server (NTRS)

Marlow, William H.

1997-01-01

The purpose for the research sponsored by this grant was to lay the foundations for qualitative understanding and quantitative description of the equilibrium vapor pressure of water vapor over the irregularly shaped, carbonaceous particles that are present in the atmosphere. This work apparently was the first systematic treatment of the subject. Research was conducted in two complementary components: 1. Calculations were performed of the equilibrium vapor pressure of water over particles comprised of aggregates of spheres in the 50-200 nm radius range. The purposes of this work were two-fold. First, since no systematic treatment of this subject had previously been conducted, its availability would be directly useful for quantitative treatment for a limited range of atmospheric aerosols. Second, it would provide qualitative indications of the effects of highly irregular particle shape on equilibrium vapor pressure of aggregates comprised of smaller spheres.

Markov Chain Monte Carlo Bayesian Learning for Neural Networks

NASA Technical Reports Server (NTRS)

Goodrich, Michael S.

2011-01-01

Conventional training methods for neural networks involve starting al a random location in the solution space of the network weights, navigating an error hyper surface to reach a minimum, and sometime stochastic based techniques (e.g., genetic algorithms) to avoid entrapment in a local minimum. It is further typically necessary to preprocess the data (e.g., normalization) to keep the training algorithm on course. Conversely, Bayesian based learning is an epistemological approach concerned with formally updating the plausibility of competing candidate hypotheses thereby obtaining a posterior distribution for the network weights conditioned on the available data and a prior distribution. In this paper, we developed a powerful methodology for estimating the full residual uncertainty in network weights and therefore network predictions by using a modified Jeffery's prior combined with a Metropolis Markov Chain Monte Carlo method.

Thermoreversible gelation of poly(vinylidene fluoride) in phthalates: the influence of aliphatic chain length of solvents.

PubMed

Yadav, P Jaya Prakash; Ghosh, Goutam; Maiti, Biswajit; Aswal, Vinod K; Goyal, P S; Maiti, Pralay

2008-04-17

Thermoreversible gelation of poly(vinylidene fluoride) (PVDF) has been studied in a new series of solvents (phthalates), for example, dimethyl phthalate (DMP), diethyl phthalate (DEP), dibutyl phthalate (DBP), and dihexyl phthalate (DHP) as a function of temperature and polymer concentration, both by test tube tilting and dynamic light scattering (DLS) method. The effect of aliphatic chain length (n) of diesters on the gelation kinetics, structure/microstructure and morphology of PVDF gels has been examined. Gelation rate was found to increase with increasing aliphatic chain length of diester. DLS results indicate that the sol-gel transformation proceeds via two-steps: first, microgel domains were formed, and then the infinite three-dimensional (3D) network is established by connecting microgels through polymer chains. The crystallites are responsible for 3D network for gelation in phthalates, and alpha-polymorph is formed during gelation producing higher amount of crystallinity with increasing aliphatic chain length of diester. Morphology of the networks of dried gels in different phthalates showed that fibril thickness and lateral dimensions decrease with higher homologues of phthalates. The scattering intensity is fitted with Debye-Bueche model in small-angle neutron scattering and suggested that both the correlation length and interlamellar spacing increases with n. A model has been proposed, based on electronic structure calculations, to explain the conformation of PVDF chain in presence of various phthalates and their complexes, which offer the cause of higher gelation rate for longer aliphatic chain length.

A Computational Method for Determining the Equilibrium Composition and Product Temperature in a LH2/LOX Combustor

NASA Technical Reports Server (NTRS)

Sozen, Mehmet

2003-01-01

In what follows, the model used for combustion of liquid hydrogen (LH2) with liquid oxygen (LOX) using chemical equilibrium assumption, and the novel computational method developed for determining the equilibrium composition and temperature of the combustion products by application of the first and second laws of thermodynamics will be described. The modular FORTRAN code developed as a subroutine that can be incorporated into any flow network code with little effort has been successfully implemented in GFSSP as the preliminary runs indicate. The code provides capability of modeling the heat transfer rate to the coolants for parametric analysis in system design.

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

Mendl, Christian B.; Spohn, Herbert

The nonequilibrium dynamics of anharmonic chains is studied by imposing an initial domain-wall state, in which the two half lattices are prepared in equilibrium with distinct parameters. Here, we analyse the Riemann problem for the corresponding Euler equations and, in specific cases, compare with molecular dynamics. Additionally, the fluctuations of time-integrated currents are investigated. In analogy with the KPZ equation, their typical fluctuations should be of size t 1/3 and have a Tracy–Widom GUE distributed amplitude. The proper extension to anharmonic chains is explained and tested through molecular dynamics. Our results are calibrated against the stochastic LeRoux lattice gas.

Biofuel supply chain, market, and policy analysis

NASA Astrophysics Data System (ADS)

Zhang, Leilei

Renewable fuel is receiving an increasing attention as a substitute for fossil based energy. The US Department of Energy (DOE) has employed increasing effort on promoting the advanced biofuel productions. Although the advanced biofuel remains at its early stage, it is expected to play an important role in climate policy in the future in the transportation sector. This dissertation studies the emerging biofuel supply chain and markets by analyzing the production cost, and the outcomes of the biofuel market, including blended fuel market price and quantity, biofuel contract price and quantity, profitability of each stakeholder (farmers, biofuel producers, biofuel blenders) in the market. I also address government policy impacts on the emerging biofuel market. The dissertation is composed with three parts, each in a paper format. The first part studies the supply chain of emerging biofuel industry. Two optimization-based models are built to determine the number of facilities to deploy, facility locations, facility capacities, and operational planning within facilities. Cost analyses have been conducted under a variety of biofuel demand scenarios. It is my intention that this model will shed light on biofuel supply chain design considering operational planning under uncertain demand situations. The second part of the dissertation work focuses on analyzing the interaction between the key stakeholders along the supply chain. A bottom-up equilibrium model is built for the emerging biofuel market to study the competition in the advanced biofuel market, explicitly formulating the interactions between farmers, biofuel producers, blenders, and consumers. The model simulates the profit maximization of multiple market entities by incorporating their competitive decisions in farmers' land allocation, biomass transportation, biofuel production, and biofuel blending. As such, the equilibrium model is capable of and appropriate for policy analysis, especially for those policies that have complex ramifications and result in sophisticate interactions among multiple stakeholders. The third part of the dissertation investigates the impacts of flexible fuel vehicles (FFVs) market penetration levels on the market outcomes, including cellulosic biofuel production and price, blended fuel market price, and profitability of each stakeholder in the biofuel supply chain for imperfectly competitive biofuel markets. In this paper, I investigate the penetration levels of FFVs by incorporating the substitution among different fuels in blended fuel demand functions through "cross price elasticity" in a bottom-up equilibrium model framework. The complementarity based problem is solved by a Taylor expansion-based iterative procedure. At each step of the iteration, the highly nonlinear complementarity problems with constant elasticity of demand functions are linearized into linear complimentarity problems and solved until it converges. This model can be applied to investigate the interaction between the stakeholders in the biofuel market, and to assist decision making for both cellulosic biofuel investors and government.

Bringing metabolic networks to life: convenience rate law and thermodynamic constraints

PubMed Central

Liebermeister, Wolfram; Klipp, Edda

2006-01-01

Background Translating a known metabolic network into a dynamic model requires rate laws for all chemical reactions. The mathematical expressions depend on the underlying enzymatic mechanism; they can become quite involved and may contain a large number of parameters. Rate laws and enzyme parameters are still unknown for most enzymes. Results We introduce a simple and general rate law called "convenience kinetics". It can be derived from a simple random-order enzyme mechanism. Thermodynamic laws can impose dependencies on the kinetic parameters. Hence, to facilitate model fitting and parameter optimisation for large networks, we introduce thermodynamically independent system parameters: their values can be varied independently, without violating thermodynamical constraints. We achieve this by expressing the equilibrium constants either by Gibbs free energies of formation or by a set of independent equilibrium constants. The remaining system parameters are mean turnover rates, generalised Michaelis-Menten constants, and constants for inhibition and activation. All parameters correspond to molecular energies, for instance, binding energies between reactants and enzyme. Conclusion Convenience kinetics can be used to translate a biochemical network – manually or automatically - into a dynamical model with plausible biological properties. It implements enzyme saturation and regulation by activators and inhibitors, covers all possible reaction stoichiometries, and can be specified by a small number of parameters. Its mathematical form makes it especially suitable for parameter estimation and optimisation. Parameter estimates can be easily computed from a least-squares fit to Michaelis-Menten values, turnover rates, equilibrium constants, and other quantities that are routinely measured in enzyme assays and stored in kinetic databases. PMID:17173669

A strategic decision-making model considering the social costs of carbon dioxide emissions for sustainable supply chain management.

PubMed

Tseng, Shih-Chang; Hung, Shiu-Wan

2014-01-15

Incorporating sustainability into supply chain management has become a critical issue driven by pressures from governments, customers, and various stakeholder groups over the past decade. This study proposes a strategic decision-making model considering both the operational costs and social costs caused by the carbon dioxide emissions from operating such a supply chain network for sustainable supply chain management. This model was used to evaluate carbon dioxide emissions and operational costs under different scenarios in an apparel manufacturing supply chain network. The results showed that the higher the social cost rate of carbon dioxide emissions, the lower the amount of the emission of carbon dioxide. The results also suggested that a legislation that forces the enterprises to bear the social costs of carbon dioxide emissions resulting from their economic activities is an effective approach to reducing carbon dioxide emissions. Copyright © 2013 Elsevier Ltd. All rights reserved.

Design of multi-phase dynamic chemical networks

NASA Astrophysics Data System (ADS)

Chen, Chenrui; Tan, Junjun; Hsieh, Ming-Chien; Pan, Ting; Goodwin, Jay T.; Mehta, Anil K.; Grover, Martha A.; Lynn, David G.

2017-08-01

Template-directed polymerization reactions enable the accurate storage and processing of nature's biopolymer information. This mutualistic relationship of nucleic acids and proteins, a network known as life's central dogma, is now marvellously complex, and the progressive steps necessary for creating the initial sequence and chain-length-specific polymer templates are lost to time. Here we design and construct dynamic polymerization networks that exploit metastable prion cross-β phases. Mixed-phase environments have been used for constructing synthetic polymers, but these dynamic phases emerge naturally from the growing peptide oligomers and create environments suitable both to nucleate assembly and select for ordered templates. The resulting templates direct the amplification of a phase containing only chain-length-specific peptide-like oligomers. Such multi-phase biopolymer dynamics reveal pathways for the emergence, self-selection and amplification of chain-length- and possibly sequence-specific biopolymers.

The neural dynamics of song syntax in songbirds

NASA Astrophysics Data System (ADS)

Jin, Dezhe

2010-03-01

Songbird is ``the hydrogen atom'' of the neuroscience of complex, learned vocalizations such as human speech. Songs of Bengalese finch consist of sequences of syllables. While syllables are temporally stereotypical, syllable sequences can vary and follow complex, probabilistic syntactic rules, which are rudimentarily similar to grammars in human language. Songbird brain is accessible to experimental probes, and is understood well enough to construct biologically constrained, predictive computational models. In this talk, I will discuss the structure and dynamics of neural networks underlying the stereotypy of the birdsong syllables and the flexibility of syllable sequences. Recent experiments and computational models suggest that a syllable is encoded in a chain network of projection neurons in premotor nucleus HVC (proper name). Precisely timed spikes propagate along the chain, driving vocalization of the syllable through downstream nuclei. Through a computational model, I show that that variable syllable sequences can be generated through spike propagations in a network in HVC in which the syllable-encoding chain networks are connected into a branching chain pattern. The neurons mutually inhibit each other through the inhibitory HVC interneurons, and are driven by external inputs from nuclei upstream of HVC. At a branching point that connects the final group of a chain to the first groups of several chains, the spike activity selects one branch to continue the propagation. The selection is probabilistic, and is due to the winner-take-all mechanism mediated by the inhibition and noise. The model predicts that the syllable sequences statistically follow partially observable Markov models. Experimental results supporting this and other predictions of the model will be presented. We suggest that the syntax of birdsong syllable sequences is embedded in the connection patterns of HVC projection neurons.

Cascading Failures as Continuous Phase-Space Transitions

DOE PAGES

Yang, Yang; Motter, Adilson E.

2017-12-14

In network systems, a local perturbation can amplify as it propagates, potentially leading to a large-scale cascading failure. We derive a continuous model to advance our understanding of cascading failures in power-grid networks. The model accounts for both the failure of transmission lines and the desynchronization of power generators and incorporates the transient dynamics between successive steps of the cascade. In this framework, we show that a cascade event is a phase-space transition from an equilibrium state with high energy to an equilibrium state with lower energy, which can be suitably described in a closed form using a global Hamiltonian-likemore » function. From this function, we show that a perturbed system cannot always reach the equilibrium state predicted by quasi-steady-state cascade models, which would correspond to a reduced number of failures, and may instead undergo a larger cascade. We also show that, in the presence of two or more perturbations, the outcome depends strongly on the order and timing of the individual perturbations. These results offer new insights into the current understanding of cascading dynamics, with potential implications for control interventions.« less

Cascading Failures as Continuous Phase-Space Transitions

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

Yang, Yang; Motter, Adilson E.

In network systems, a local perturbation can amplify as it propagates, potentially leading to a large-scale cascading failure. We derive a continuous model to advance our understanding of cascading failures in power-grid networks. The model accounts for both the failure of transmission lines and the desynchronization of power generators and incorporates the transient dynamics between successive steps of the cascade. In this framework, we show that a cascade event is a phase-space transition from an equilibrium state with high energy to an equilibrium state with lower energy, which can be suitably described in a closed form using a global Hamiltonian-likemore » function. From this function, we show that a perturbed system cannot always reach the equilibrium state predicted by quasi-steady-state cascade models, which would correspond to a reduced number of failures, and may instead undergo a larger cascade. We also show that, in the presence of two or more perturbations, the outcome depends strongly on the order and timing of the individual perturbations. These results offer new insights into the current understanding of cascading dynamics, with potential implications for control interventions.« less

From Geodynamics to Simplicity

NASA Astrophysics Data System (ADS)

Anderson, D. L.

2002-12-01

Mantle convection and plate tectonics are often thought as synonymous. Convection is sometimes treated as the driver or plate tectonics is viewed as simply a manifestation of mantle convection. Mantle plumes are regarded as supplying some of the elements missing in the plate tectonic and mantle convection paradigms, such as island chains, swells and large igneous provinces. An alternate view is motivated by Prigogine's concept of far-from-equilibrium self-organization ( SOFFE), not to be confused with Bak's self-organized criticality ( SOC) . In a SOFFE system the components interact, and the system is small compared to the outside world to which it is open. There must be multiple possible states and dissipation is important. Such a system is sensitive to small changes. Rayleigh-Benard convection in a container with isothermal walls is such a self-organizing system ; the driving bouyancy and the dissipation ( viscosity ) are in the fluid. In Marangoni convection the driving forces ( surface tension ) and dissipation are in the surface film and this organizes the surface and the underlying fluid. The mantle provides energy and matter to the interacting plate system but forces in the plates drive and dissipate the energy. Thus, plate tectonics may be a SOFFEE system that drives convection,as are systems cooled from above, in general. If so, plates will reorganize as boundary conditions change ; incipient plate boundaries will emerge as volcanic chains at tensile regions. Plates are defined as regions of lateral compression ( force chains ), rather than strength, and they are ephemeral. The plate system, rather than mantle viscosity, will modulate mantle cooling. The supercontinent cycle, with episodes of reorganization and massive magmatism, may be a manifestation of this far-from-equilibrium, driven from above, system. Geodynamics may be simpler than we think. Plate tectonics is certainly a more powerful concept once the concepts of rididity, elasticity, homogeneity, steady-state, equilibrium and uniformity are dropped or modified, as qualifiers of the system,as recommended in Occam's philosophy.

Similarities and Dissimilarities in Coauthorship Networks: Gestalt Theory as Explanation for Well-Ordered Collaboration Structures and Production of Scientific Literature.

ERIC Educational Resources Information Center

Kretschmer, Hildrun

2002-01-01

Based on Gestalt theory, the author assumes the existence of a field-force equilibrium to explain how, according to the conciseness principle, mathematically precise gestalts could exist in coauthorship networks. Develops a mathematical function to describe these gestalts in scientific literature and discusses structural characteristics of…

Convergence to equilibrium of renormalised solutions to nonlinear chemical reaction–diffusion systems

NASA Astrophysics Data System (ADS)

Fellner, Klemens; Tang, Bao Quoc

2018-06-01

The convergence to equilibrium for renormalised solutions to nonlinear reaction-diffusion systems is studied. The considered reaction-diffusion systems arise from chemical reaction networks with mass action kinetics and satisfy the complex balanced condition. By applying the so-called entropy method, we show that if the system does not have boundary equilibria, i.e. equilibrium states lying on the boundary of R_+^N, then any renormalised solution converges exponentially to the complex balanced equilibrium with a rate, which can be computed explicitly up to a finite-dimensional inequality. This inequality is proven via a contradiction argument and thus not explicitly. An explicit method of proof, however, is provided for a specific application modelling a reversible enzyme reaction by exploiting the specific structure of the conservation laws. Our approach is also useful to study the trend to equilibrium for systems possessing boundary equilibria. More precisely, to show the convergence to equilibrium for systems with boundary equilibria, we establish a sufficient condition in terms of a modified finite-dimensional inequality along trajectories of the system. By assuming this condition, which roughly means that the system produces too much entropy to stay close to a boundary equilibrium for infinite time, the entropy method shows exponential convergence to equilibrium for renormalised solutions to complex balanced systems with boundary equilibria.

Applying commodity chain analysis to changing modes of alcohol supply in a developing country.

PubMed

Jernigan, D H

2000-12-01

Development sociology has used global commodity chains as one way of analyzing the dynamics of power and profit-taking in globalized production networks made up of multiple firms and occurring in multiple national settings. A substantial portion of the alcohol supply in developing countries is now produced through such production networks. Particularly in the beer and spirits trade, a small number of transnational firms control networks of local producers, importers, advertisers and distributors. These networks serve to embed transnational or transnationally backed brands in the local culture, using the tools of market research, product design and marketing to influence local drinking practices. Case materials from Malaysia's beer industry help to illustrate how the transnational firms dominate in those links of the commodity chain in which monopoly or oligopoly control is most likely to be found: the design/recipe and marketing/advertising nodes. Their control of the commodity chains and extraction of monopoly or oligopoly profits from them places substantial resources and influence over drinking settings and practices in foreign hands. The impact of this influence on state efficacy and autonomy in setting alcohol policy is an important subject for future research on the creation and implementation of effective alcohol policies in developing societies.

Equilibrium polymerization of cyclic carbonate oligomers. III. Chain branching and the gel transition

NASA Astrophysics Data System (ADS)

Ballone, P.; Jones, R. O.

2002-10-01

Ring-opening polymerization of cyclic polycarbonate oligomers, where monofunctional active sites act on difunctional monomers to produce an equilibrium distribution of rings and chains, leads to a "living polymer." Monte Carlo simulations [two-dimensional (2D) and three-dimensional (3D)] of the effects of single [J. Chem. Phys. 115, 3895 (2001)] and multiple active sites [J. Chem. Phys. 116, 7724 (2002)] are extended here to trifunctional active sites that lead to branching. Low concentrations of trifunctional particles c3 reduce the degree of polymerization significantly in 2D, and higher concentrations (up to 32%) lead to further large changes in the phase diagram. Gel formation is observed at high total density and sizable c3 as a continuous transition similar to percolation. Polymer and gel are much more stable in 3D than in 2D, and both the total density and the value of c3 required to produce high molecular weight aggregates are reduced significantly. The degree of polymerization in high-density 3D systems is increased by the addition of trifunctional monomers and reduced slightly at low densities and low c3. The presence of branching makes equilibrium states more sensitive (in 2D and 3D) to changes in temperature T. The stabilities of polymer and gel are enhanced by increasing T, and—for sufficiently high values of c3—there is a reversible polymer-gel transformation at a density-dependent floor temperature.

Opinion diversity and community formation in adaptive networks

NASA Astrophysics Data System (ADS)

Yu, Y.; Xiao, G.; Li, G.; Tay, W. P.; Teoh, H. F.

2017-10-01

It is interesting and of significant importance to investigate how network structures co-evolve with opinions. In this article, we show that, a simple model integrating consensus formation, link rewiring, and opinion change allows complex system dynamics to emerge, driving the system into a dynamic equilibrium with the co-existence of diversified opinions. Specifically, similar opinion holders may form into communities yet with no strict community consensus; and rather than being separated into disconnected communities, different communities are connected by a non-trivial proportion of inter-community links. More importantly, we show that the complex dynamics may lead to different numbers of communities at the steady state with a given tolerance between different opinion holders. We construct a framework for theoretically analyzing the co-evolution process. Theoretical analysis and extensive simulation results reveal some useful insights into the complex co-evolution process, including the formation of dynamic equilibrium, the transition between different steady states with different numbers of communities, and the dynamics between opinion distribution and network modularity.

Spatial price dynamics: From complex network perspective

NASA Astrophysics Data System (ADS)

Li, Y. L.; Bi, J. T.; Sun, H. J.

2008-10-01

The spatial price problem means that if the supply price plus the transportation cost is less than the demand price, there exists a trade. Thus, after an amount of exchange, the demand price will decrease. This process is continuous until an equilibrium state is obtained. However, how the trade network structure affects this process has received little attention. In this paper, we give a evolving model to describe the levels of spatial price on different complex network structures. The simulation results show that the network with shorter path length is sensitive to the variation of prices.

Vinyl Sulfonate Esters: Efficient Chain Transfer Agents for the 3D-Printing of Tough Photopolymers without Retardation.

PubMed

Seidler, Konstanze; Griesser, Markus; Kury, Markus; Reghunathan, Harikrishna; Dorfinger, Peter; Koch, Thomas; Svirkova, Anastasiya; Marchetti-Deschmann, Martina; Stampfl, Jürgen; Moszner, Norbert; Gorsche, Christian; Liska, Robert

2018-05-04

Photoinitiated radical polymer network formation is lacking freedom for tailored network design. Resulting inhomogeneous network architectures and brittle material behavior of such glassy-type networks limit the commercial application of photopolymers in 3D printing, biomedicine or microelectronics. An ester-activated vinyl sulfonate ester (EVS) is presented for the rapid formation of tailored methacrylate-based networks with nearly no retardation, reduced shrinkage stress, high monomer conversion and improved material toughness. Laser flash photolysis followed by theoretical calculations and photoreactor studies elucidate the fast chain transfer reaction and exceptional regulating ability of EVS. Final photopolymer networks exhibit high tensile strength, improved elongation at break and high impact resistance, while maintaining high modulus and hardness at ambient conditions. These findings make EVS an exceptional candidate for the 3D printing of tough photopolymers. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Global asymptotic stability of hybrid bidirectional associative memory neural networks with time delays

NASA Astrophysics Data System (ADS)

Arik, Sabri

2006-02-01

This Letter presents a sufficient condition for the existence, uniqueness and global asymptotic stability of the equilibrium point for bidirectional associative memory (BAM) neural networks with distributed time delays. The results impose constraint conditions on the network parameters of neural system independently of the delay parameter, and they are applicable to all bounded continuous non-monotonic neuron activation functions. The results are also compared with the previous results derived in the literature.

Neural network evaluation of tokamak current profiles for real time control

NASA Astrophysics Data System (ADS)

Wróblewski, Dariusz

1997-02-01

Active feedback control of the current profile, requiring real-time determination of the current profile parameters, is envisioned for tokamaks operating in enhanced confinement regimes. The distribution of toroidal current in a tokamak is now routinely evaluated based on external (magnetic probes, flux loops) and internal (motional Stark effect) measurements of the poloidal magnetic field. However, the analysis involves reconstruction of magnetohydrodynamic equilibrium and is too intensive computationally to be performed in real time. In the present study, a neural network is used to provide a mapping from the magnetic measurements (internal and external) to selected parameters of the safety factor profile. The single-pass, feedforward calculation of output of a trained neural network is very fast, making this approach particularly suitable for real-time applications. The network was trained on a large set of simulated equilibrium data for the DIII-D tokamak. The database encompasses a large variety of current profiles including the hollow current profiles important for reversed central shear operation. The parameters of safety factor profile (a quantity related to the current profile through the magnetic field tilt angle) estimated by the neural network include central safety factor, q0, minimum value of q, qmin, and the location of qmin. Very good performance of the trained neural network both for simulated test data and for experimental datais demonstrated.

Neural network evaluation of tokamak current profiles for real time control (abstract)

NASA Astrophysics Data System (ADS)

Wróblewski, Dariusz

1997-01-01

Active feedback control of the current profile, requiring real-time determination of the current profile parameters, is envisioned for tokamaks operating in enhanced confinement regimes. The distribution of toroidal current in a tokamak is now routinely evaluated based on external (magnetic probes, flux loops) and internal (motional Stark effect) measurements of the poloidal magnetic field. However, the analysis involves reconstruction of magnetohydrodynamic equilibrium and is too intensive computationally to be performed in real time. In the present study, a neural network is used to provide a mapping from the magnetic measurements (internal and external) to selected parameters of the safety factor profile. The single-pass, feedforward calculation of output of a trained neural network is very fast, making this approach particularly suitable for real-time applications. The network was trained on a large set of simulated equilibrium data for the DIII-D tokamak. The database encompasses a large variety of current profiles including the hollow current profiles important for reversed central shear operation. The parameters of safety factor profile (a quantity related to the current profile through the magnetic field tilt angle) estimated by the neural network include central safety factor, q0, minimum value of q, qmin, and the location of qmin. Very good performance of the trained neural network both for simulated test data and for experimental data is demonstrated.

Supply chain network design problem for a new market opportunity in an agile manufacturing system

NASA Astrophysics Data System (ADS)

Babazadeh, Reza; Razmi, Jafar; Ghodsi, Reza

2012-08-01

The characteristics of today's competitive environment, such as the speed with which products are designed, manufactured, and distributed, and the need for higher responsiveness and lower operational cost, are forcing companies to search for innovative ways to do business. The concept of agile manufacturing has been proposed in response to these challenges for companies. This paper copes with the strategic and tactical level decisions in agile supply chain network design. An efficient mixed-integer linear programming model that is able to consider the key characteristics of agile supply chain such as direct shipments, outsourcing, different transportation modes, discount, alliance (process and information integration) between opened facilities, and maximum waiting time of customers for deliveries is developed. In addition, in the proposed model, the capacity of facilities is determined as decision variables, which are often assumed to be fixed. Computational results illustrate that the proposed model can be applied as a power tool in agile supply chain network design as well as in the integration of strategic decisions with tactical decisions.

A phenomenological molecular model for yielding and brittle-ductile transition of polymer glasses

NASA Astrophysics Data System (ADS)

Wang, Shi-Qing; Cheng, Shiwang; Lin, Panpan; Li, Xiaoxiao

2014-09-01

This work formulates, at a molecular level, a phenomenological theoretical description of the brittle-ductile transition (BDT) in tensile extension, exhibited by all polymeric glasses of high molecular weight (MW). The starting point is our perception of a polymer glass (under large deformation) as a structural hybrid, consisting of a primary structure due to the van der Waals bonding and a chain network whose junctions are made of pairs of hairpins and function like chemical crosslinks due to the intermolecular uncrossability. During extension, load-bearing strands (LBSs) emerge between the junctions in the affinely strained chain network. Above the BDT, i.e., at "warmer" temperatures where the glass is less vitreous, the influence of the chain network reaches out everywhere by activating all segments populated transversely between LBSs, starting from those adjacent to LBSs. It is the chain network that drives the primary structure to undergo yielding and plastic flow. Below the BDT, the glassy state is too vitreous to yield before the chain network suffers a structural breakdown. Thus, brittle failure becomes inevitable. For any given polymer glass of high MW, there is one temperature TBD or a very narrow range of temperature where the yielding of the glass barely takes place as the chain network also reaches the point of a structural failure. This is the point of the BDT. A theoretical analysis of the available experimental data reveals that (a) chain pullout occurs at the BDT when the chain tension builds up to reach a critical value fcp during tensile extension; (b) the limiting value of fcp, extrapolated to far below the glass transition temperature Tg, is of a universal magnitude around 0.2-0.3 nN, for all eight polymers examined in this work; (c) pressurization, which is known [K. Matsushige, S. V. Radcliffe, and E. Baer, J. Appl. Polym. Sci. 20, 1853 (1976)] to make brittle polystyrene (PS) and poly(methyl methacrylate) (PMMA) ductile at room temperature, can cause fcp to rise above its ambient value, reaching 0.6 nN at 0.8 kbar. Our theoretical description identifies the areal density ψ of LBSs in the chain network as the key structural parameter to depict the characteristics of the BDT for all polymer glasses made of flexible (Gaussian) linear chains. In particular, it explains the surprising linear correlation between the tensile stress σBD at the BDT and ψ. Moreover, the theoretical picture elucidates how and why each of the following four factors can change the coordinates (σBD, TBD) of the BDT: (i) mechanical "rejuvenation" (i.e., large deformation below Tg), (ii) physical aging, (iii) melt stretching, and (iv) pressurization. Finally, two methods are put forward to delineate the degree of vitrification among various polymer glasses. First, we plot the distance of the BDT from Tg, i.e., Tg/TBD as a function of ψ to demonstrate that different classes of polymer glasses with varying degree of vitrification show different functional dependence of Tg/TBD on ψ. Second, we plot the tensile yield stress σY as a function Tg/T to show that bisphenol-A polycarbonate (bpA-PC) is less vitreous than PS and PMMA whose σY is considerably higher and shows much stronger dependence on Tg/T than that of bpA-PC.

A phenomenological molecular model for yielding and brittle-ductile transition of polymer glasses.

PubMed

Wang, Shi-Qing; Cheng, Shiwang; Lin, Panpan; Li, Xiaoxiao

2014-09-07

This work formulates, at a molecular level, a phenomenological theoretical description of the brittle-ductile transition (BDT) in tensile extension, exhibited by all polymeric glasses of high molecular weight (MW). The starting point is our perception of a polymer glass (under large deformation) as a structural hybrid, consisting of a primary structure due to the van der Waals bonding and a chain network whose junctions are made of pairs of hairpins and function like chemical crosslinks due to the intermolecular uncrossability. During extension, load-bearing strands (LBSs) emerge between the junctions in the affinely strained chain network. Above the BDT, i.e., at "warmer" temperatures where the glass is less vitreous, the influence of the chain network reaches out everywhere by activating all segments populated transversely between LBSs, starting from those adjacent to LBSs. It is the chain network that drives the primary structure to undergo yielding and plastic flow. Below the BDT, the glassy state is too vitreous to yield before the chain network suffers a structural breakdown. Thus, brittle failure becomes inevitable. For any given polymer glass of high MW, there is one temperature TBD or a very narrow range of temperature where the yielding of the glass barely takes place as the chain network also reaches the point of a structural failure. This is the point of the BDT. A theoretical analysis of the available experimental data reveals that (a) chain pullout occurs at the BDT when the chain tension builds up to reach a critical value f(cp) during tensile extension; (b) the limiting value of f(cp), extrapolated to far below the glass transition temperature T(g), is of a universal magnitude around 0.2-0.3 nN, for all eight polymers examined in this work; (c) pressurization, which is known [K. Matsushige, S. V. Radcliffe, and E. Baer, J. Appl. Polym. Sci. 20, 1853 (1976)] to make brittle polystyrene (PS) and poly(methyl methacrylate) (PMMA) ductile at room temperature, can cause f(cp) to rise above its ambient value, reaching 0.6 nN at 0.8 kbar. Our theoretical description identifies the areal density ψ of LBSs in the chain network as the key structural parameter to depict the characteristics of the BDT for all polymer glasses made of flexible (Gaussian) linear chains. In particular, it explains the surprising linear correlation between the tensile stress σ(BD) at the BDT and ψ. Moreover, the theoretical picture elucidates how and why each of the following four factors can change the coordinates (σ(BD), T(BD)) of the BDT: (i) mechanical "rejuvenation" (i.e., large deformation below T(g)), (ii) physical aging, (iii) melt stretching, and (iv) pressurization. Finally, two methods are put forward to delineate the degree of vitrification among various polymer glasses. First, we plot the distance of the BDT from T(g), i.e., T(g)/T(BD) as a function of ψ to demonstrate that different classes of polymer glasses with varying degree of vitrification show different functional dependence of T(g)/T(BD) on ψ. Second, we plot the tensile yield stress σ(Y) as a function T(g)/T to show that bisphenol-A polycarbonate (bpA-PC) is less vitreous than PS and PMMA whose σ(Y) is considerably higher and shows much stronger dependence on T(g)/T than that of bpA-PC.

Paige Jadun | NREL

Science.gov Websites

dynamics. She has performed research in sustainable mobility, network optimization, supply chain analysis Experience Supply Chain Design Consultant, LLamasoft, Ann Arbor, MI Featured Publications Laura J

Genome-scale estimate of the metabolic turnover of E. Coli from the energy balance analysis

NASA Astrophysics Data System (ADS)

De Martino, D.

2016-02-01

In this article the notion of metabolic turnover is revisited in the light of recent results of out-of-equilibrium thermodynamics. By means of Monte Carlo methods we perform an exact sampling of the enzymatic fluxes in a genome scale metabolic network of E. Coli in stationary growth conditions from which we infer the metabolites turnover times. However the latter are inferred from net fluxes, and we argue that this approximation is not valid for enzymes working nearby thermodynamic equilibrium. We recalculate turnover times from total fluxes by performing an energy balance analysis of the network and recurring to the fluctuation theorem. We find in many cases values one of order of magnitude lower, implying a faster picture of intermediate metabolism.

Bistability and delay-induced stability switches in a cancer network with the regulation of microRNA

NASA Astrophysics Data System (ADS)

Song, Yongli; Cao, Xin; Zhang, Tonghua

2018-01-01

In this paper, we are concerned with a cancer network including a protein module and a corresponding microRNA cluster that inhibits the synthesis of proteins. The existence of multiple steady states and their stability depending on the parameters are firstly determined. Bistability and dependency on the parameters, Hopf bifurcations and the corresponding properties like direction and stability of Hopf bifurcations are determined by computing the normal form on the center manifold. Then, the role of the delay in the process of synthesis of the protein is investigated. We show that the delay can stabilize the unstable equilibrium and destabilize the stable equilibrium. Some simulations are carried out to numerically illustrate the obtained theoretical results. Finally, the biological interpretation of the theoretical results is discussed.

Entropy driven chain effects on ligation chemistry† †Electronic supplementary information (ESI) available: Synthetic details, applied MHKS parameters, SEC chromatograms of all samples, (HT) NMR data, experimental debonding values, SANS measurements, computational data (energy contributions and geometries in the form of Gaussian archive entries). See DOI: 10.1039/c4sc02908a Click here for additional data file.

PubMed Central

Pahnke, Kai; Brandt, Josef; Gryn'ova, Ganna; Lindner, Peter; Schweins, Ralf; Schmidt, Friedrich Georg

2015-01-01

We report the investigation of fundamental entropic chain effects that enable the tuning of modular ligation chemistry – for example dynamic Diels–Alder (DA) reactions in materials applications – not only classically via the chemistry of the applied reaction sites, but also via the physical and steric properties of the molecules that are being joined. Having a substantial impact on the reaction equilibrium of the reversible ligation chemistry, these effects are important when transferring reactions from small molecule studies to larger or other entropically very dissimilar systems. The effects on the DA equilibrium and thus the temperature dependent degree of debonding (%debond) of different cyclopentadienyl (di-)functional poly(meth-)acrylate backbones (poly(methyl methacrylate), poly(iso-butyl methacrylate), poly(tert-butyl methacrylate), poly(iso-butyl acrylate), poly(n-butyl acrylate), poly(tert-butyl acrylate), poly(methyl acrylate) and poly(isobornyl acrylate)), linked via a difunctional cyanodithioester (CDTE) were examined via high temperature (HT) NMR spectroscopy as well as temperature dependent (TD) SEC measurements. A significant impact of not only chain mass and length with a difference in the degree of debonding of up to 30% for different lengths of macromonomers of the same polymer type but – remarkably – as well the chain stiffness with a difference in bonding degrees of nearly 20% for isomeric poly(butyl acrylates) is found. The results were predicted, reproduced and interpreted via quantum chemical calculations, leading to a better understanding of the underlying entropic principles. PMID:29560194

A thermodynamically-consistent large deformation theory coupling photochemical reaction and electrochemistry for light-responsive gels

NASA Astrophysics Data System (ADS)

Dehghany, Mohammad; Zhang, Haohui; Naghdabadi, Reza; Hu, Yuhang

2018-07-01

Gels are composed of crosslinked polymer network and solvent molecules. When the main chain network is incorporated with functional groups that can undergo photo-chemical reaction upon light irradiation, the gel becomes light-responsive. Under irradiation, the photosensitive groups may undergo photo-ionization process and generate charges that are attached to the main chain or diffuse into the solvent. The newly generated ions disturb the osmotic balance of the gel medium. As a result, water molecules and mobile ions are driven into or out of the network to compensate the osmotic imbalance, which eventually leads to macroscopic swelling or shrinking of the gel. In this work, we develop a rigorous nonequilibrium thermodynamic framework to study the coupled photo-chemo-electro-mechanical responses of the photo-ionizable gels. We first discuss the mathematical descriptions of the light propagation and photo-induced chemical reactions inside the gel, as well as the equations governing the kinetics of the photo-chemical reactions. We then explore the consequences of the fundamental laws of thermodynamics in deriving the governing equations of the photo-ionizable gels. The continuous light irradiation drives the gel system towards a new thermodynamic stationary state that is away from equilibrium and is accompanied by energy dissipation. Next, we focus on the photo stationary state of the gel and explore the consequences of the continuous irradiation on the mechanical response of the gel in both optically thin and optically thick configurations. In the optically thin cases, we quantitatively compare the theoretical prediction with experimental data available in the literature. In one example, we show that the model can quantitatively capture the photo-tunable volume-phase transition of the Poly(N-isopropylacrylamide) (PNIPAM) gel grafted with photo-responsive triphenylmethane leucocyanide groups. In another example, we show that the model can quantitatively study the effect of salt concentration and pH value of the external solution on the photo-induced swelling of the polyacrylamide gels incorporated with triphenylmethane leucohydroxide groups. Finally, for the optically thick gels, we develop a finite element code to study their inhomogeneous deformations due to the light attenuation. This work will be of great importance for precise control and optimal design of photo-ionizable gels in future applications.

Rheological Predictions of Network Systems Swollen with Entangled Solvent

DTIC Science & Technology

2014-04-01

represent binary entanglements and the crosses represent cross-links. Both of which are fixed in space for Green– Kubo calculations or moved affinely for...Two types of calculations can be performed, equilibrium (or Green– Kubo ) calculations in which the rate of deformation tensor21,22 is set to zero and the...autocorrelation function of stress at equilibrium is followed; or flow calculations in which a specific flow field is applied and the stress as a

Self-Organized Percolation and Critical Sales Fluctuations

NASA Astrophysics Data System (ADS)

Weisbuch, Gérard; Solomon, Sorin

There is a discrepancy between the standard view of equilibrium through price adjustment in economics and the observation of large fluctuations in stock markets. We study here a simple model where agents decisions not only depend upon their individual preferences but also upon information obtained from their neighbors in a social network. The model shows that information diffusion coupled to the adjustment process drives the system to criticality with large fluctuations rather than converging smoothly to equilibrium.

Employer-Led Organizations and Skill Supply Chains: Linking Worker Advancement with the Skill Needs of Employers. Issue Brief.

ERIC Educational Resources Information Center

Mills, Jack; Prince, Heath

Skill supply chains apply a chain strategy to human resources to make the labor market more efficient. They link the multiple skill levels in a given labor market within a network of recruitment pathways for employers and advancement pathways for workers. Skill supply chains are based on employers' actual skill needs and on the principle that…

Carbon footprint of organic beef meat from farm to fork: A case study of short supply chain.

PubMed

Vitali, A; Grossi, G; Martino, G; Bernabucci, U; Nardone, A; Lacetera, N

2018-04-24

Sustainability of food systems is one of the big challenges of humans kind in the next years. Local food networks, especially the organic ones, are growing worldwide and few information is known about their carbon footprint. This study was aimed to assess greenhouse gases (GHG) emissions associated to organic local beef supply chain with a cradle to grave approach. The study pointed out an overall burden of 24.46 kg CO 2 eq./kg of cooked meat. The breeding and fattening phase accounted 86% of the total emissions and resulted the main hot spot throughout the whole chain. Enteric methane emission was the greatest source of GHG at farm gate (47%). The consumption of meat at home was the second hot spot throughout the chain (9%) and cooking process was the main source within this stage (72%). Retail and slaughtering activities accounted for 4.1% and 1.1% on the whole supply chain, respectively. The identification of GHG hot spots associated to organic beef meat produced and consumed in a local food network may stimulate the debate on environmental issues among the actors involved in the network and direct them toward processes, choices and habits less carbon polluting. This article is protected by copyright. All rights reserved.

Phenolic Polymer Solvation in Water and Ethylene Glycol, I: Molecular Dynamics Simulations

NASA Technical Reports Server (NTRS)

Bucholz, Eric W.; Haskins, Justin B.; Monk, Joshua D.; Bauschlicher, Charles W.; Lawson, John W.

2017-01-01

Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final post-cured phenolic resin. Developing an understanding of the nature of these interactions is important and will aid in the selection of the proper solvent that will lead to the desired final product. Here, we investigate the role of phenolic chain structure and solvent type on the overall solvation performance of the system through molecular dynamics simulations. Two types of solvents are considered, ethylene glycol (EGL) and H2O. In addition, three phenolic chain structures were considered including two novolac-type chains with either an ortho-ortho (OON) or ortho-para (OPN) backbone network and a resole-type (RES) chain with an ortho-ortho network. Each system is characterized through structural analysis of the solvation shell and hydrogen bonding environment as well as through quantification of the solvation free energy along with partitioned interaction energies between specific molecular species. The combination of the simulations and analyses indicate that EGL provides a larger solvation free energy than H2O due to more energetically favorable hydrophilic interactions as well as favorable hydrophobic interactions between CH element groups. In addition, phenolic chain structure significantly impacts solvation performance with OON having limited intermolecular hydrogen bond formations while OPN and RES interact more favorably with the solvent molecules. The results suggest that a resole-type phenolic chain with an ortho-para network should have the best solvation performance in EGL, H2O, and other similar solvents.

Phenolic Polymer Solvation in Water and Ethylene Glycol, I: Molecular Dynamics Simulations.

PubMed

Bucholz, Eric W; Haskins, Justin B; Monk, Joshua D; Bauschlicher, Charles W; Lawson, John W

2017-04-06

Interactions between pre-cured phenolic polymer chains and a solvent have a significant impact on the structure and properties of the final postcured phenolic resin. Developing an understanding of the nature of these interactions is important and will aid in the selection of the proper solvent that will lead to the desired final product. Here, we investigate the role of the phenolic chain structure and the solvent type on the overall solvation performance of the system through molecular dynamics simulations. Two types of solvents are considered: ethylene glycol (EGL) and H 2 O. In addition, three phenolic chain structures are considered, including two novolac-type chains with either an ortho-ortho (OON) or an ortho-para (OPN) backbone network and a resole-type (RES) chain with an ortho-ortho network. Each system is characterized through a structural analysis of the solvation shell and the hydrogen-bonding environment as well as through a quantification of the solvation free energy along with partitioned interaction energies between specific molecular species. The combination of simulations and the analyses indicate that EGL provides a higher solvation free energy than H 2 O due to more energetically favorable hydrophilic interactions as well as favorable hydrophobic interactions between CH element groups. In addition, the phenolic chain structure significantly affects the solvation performance, with OON having limited intermolecular hydrogen-bond formations, while OPN and RES interact more favorably with the solvent molecules. The results suggest that a resole-type phenolic chain with an ortho-para network should have the best solvation performance in EGL, H 2 O, and other similar solvents.

Teaching Wave Propagation and the Emergence of Viete's Formula

ERIC Educational Resources Information Center

Cullerne, J. P.; Goekjian, M. C. Dunn

2012-01-01

The well-known result for the frequency of a simple spring-mass system may be combined with elementary concepts like speed = wavelength x frequency to obtain wave propagation speeds for an infinite chain of springs and masses (masses "m" held apart at equilibrium distance "a" by springs of stiffness "gamma"). These propagation speeds are dependent…