Equilibrium stochastic dynamics of a Brownian particle in inhomogeneous space: Derivation of an alternative model

NASA Astrophysics Data System (ADS)

Bhattacharyay, A.

2018-03-01

An alternative equilibrium stochastic dynamics for a Brownian particle in inhomogeneous space is derived. Such a dynamics can model the motion of a complex molecule in its conformation space when in equilibrium with a uniform heat bath. The derivation is done by a simple generalization of the formulation due to Zwanzig for a Brownian particle in homogeneous heat bath. We show that, if the system couples to different number of bath degrees of freedom at different conformations then the alternative model gets derived. We discuss results of an experiment by Faucheux and Libchaber which probably has indicated possible limitation of the Boltzmann distribution as equilibrium distribution of a Brownian particle in inhomogeneous space and propose experimental verification of the present theory using similar methods.

Non-equilibrium phase transitions in a driven-dissipative system of interacting bosons

NASA Astrophysics Data System (ADS)

Young, Jeremy T.; Foss-Feig, Michael; Gorshkov, Alexey V.; Maghrebi, Mohammad F.

2017-04-01

Atomic, molecular, and optical systems provide unique opportunities to study simple models of driven-dissipative many-body quantum systems. Typically, one is interested in the resultant steady state, but the non-equilibrium nature of the physics involved presents several problems in understanding its behavior theoretically. Recently, it has been shown that in many of these models, it is possible to map the steady-state phase transitions onto classical equilibrium phase transitions. In the language of Keldysh field theory, this relation typically only becomes apparent after integrating out massive fields near the critical point, leaving behind a single massless field undergoing near-equilibrium dynamics. In this talk, we study a driven-dissipative XXZ bosonic model and discover critical points at which two fields become gapless. Each critical point separates three different possible phases: a uniform phase, an anti-ferromagnetic phase, and a limit cycle phase. Furthermore, a description in terms of an equilibrium phase transition does not seem possible, so the associated phase transitions appear to be inherently non-equilibrium.

Ozone chemical equilibrium in the extended mesopause under the nighttime conditions

NASA Astrophysics Data System (ADS)

Belikovich, M. V.; Kulikov, M. Yu.; Grygalashvyly, M.; Sonnemann, G. R.; Ermakova, T. S.; Nechaev, A. A.; Feigin, A. M.

2018-01-01

For retrieval of atomic oxygen and atomic hydrogen via ozone observations in the extended mesopause region (∼70-100 km) under nighttime conditions, an assumption on photochemical equilibrium of ozone is often used in research. In this work, an assumption on chemical equilibrium of ozone near mesopause region during nighttime is proofed. We examine 3D chemistry-transport model (CTM) annual calculations and determine the ratio between the correct (modeled) distributions of the O3 density and its equilibrium values depending on the altitude, latitude, and season. The results show that the retrieval of atomic oxygen and atomic hydrogen distributions using an assumption on ozone chemical equilibrium may lead to large errors below ∼81-87 km. We give simple and clear semi-empirical criterion for practical utilization of the lower boundary of the area with ozone's chemical equilibrium near mesopause.

A simple mathematical model of gradual Darwinian evolution: emergence of a Gaussian trait distribution in adaptation along a fitness gradient.

PubMed

Biktashev, Vadim N

2014-04-01

We consider a simple mathematical model of gradual Darwinian evolution in continuous time and continuous trait space, due to intraspecific competition for common resource in an asexually reproducing population in constant environment, while far from evolutionary stable equilibrium. The model admits exact analytical solution. In particular, Gaussian distribution of the trait emerges from generic initial conditions.

A Counterintuitive Toy: The Bird That Never Falls Down.

ERIC Educational Resources Information Center

Fort, J.; Llebot, J. E.; Saurina, J.; Sunol, J. J.

1998-01-01

Describes a toy shaped like a bird that has an intuitively astonishing property: no matter how far away from equilibrium it is moved, it oscillates back to equilibrium. The behavior of this physical system is explained and is used to illustrate the concept of mechanical stability and the usefulness of making simple, idealized models for describing…

Delay induced stability switch, multitype bistability and chaos in an intraguild predation model.

PubMed

Shu, Hongying; Hu, Xi; Wang, Lin; Watmough, James

2015-12-01

In many predator-prey models, delay has a destabilizing effect and induces oscillations; while in many competition models, delay does not induce oscillations. By analyzing a rather simple delayed intraguild predation model, which combines both the predator-prey relation and competition, we show that delay in intraguild predation models promotes very complex dynamics. The delay can induce stability switches exhibiting a destabilizing role as well as a stabilizing role. It is shown that three types of bistability are possible: one stable equilibrium coexists with another stable equilibrium (node-node bistability); one stable equilibrium coexists with a stable periodic solution (node-cycle bistability); one stable periodic solution coexists with another stable periodic solution (cycle-cycle bistability). Numerical simulations suggest that delay can also induce chaos in intraguild predation models.

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.

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.

Mechanical approach to chemical transport

PubMed Central

Kocherginsky, Nikolai; Gruebele, Martin

2016-01-01

Nonequilibrium thermodynamics describes the rates of transport phenomena with the aid of various thermodynamic forces, but often the phenomenological transport coefficients are not known, and the description is not easily connected with equilibrium relations. We present a simple and intuitive model to address these issues. Our model is based on Lagrangian dynamics for chemical systems with dissipation, so one may think of the model as physicochemical mechanics. Using one main equation, the model allows a systematic derivation of all transport and equilibrium equations, subject to the limitation that heat generated or absorbed in the system must be small for the model to be valid. A table with all major examples of transport and equilibrium processes described using physicochemical mechanics is given. In equilibrium, physicochemical mechanics reduces to standard thermodynamics and the Gibbs–Duhem relation, and we show that the First and Second Laws of thermodynamics are satisfied for our system plus bath model. Out of equilibrium, our model provides relationships between transport coefficients and describes system evolution in the presence of several simultaneous external fields. The model also leads to an extension of the Onsager–Casimir reciprocal relations for properties simultaneously transported by many components. PMID:27647899

Forgetfulness can help you win games.

PubMed

Burridge, James; Gao, Yu; Mao, Yong

2015-09-01

We present a simple game model where agents with different memory lengths compete for finite resources. We show by simulation and analytically that an instability exists at a critical memory length, and as a result, different memory lengths can compete and coexist in a dynamical equilibrium. Our analytical formulation makes a connection to statistical urn models, and we show that temperature is mirrored by the agent's memory. Our simple model of memory may be incorporated into other game models with implications that we briefly discuss.

Some properties of correlations of quantum lattice systems in thermal equilibrium

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

Fröhlich, Jürg, E-mail: juerg@phys.ethz.ch; Ueltschi, Daniel, E-mail: daniel@ueltschi.org

Simple proofs of uniqueness of the thermodynamic limit of KMS states and of the decay of equilibrium correlations are presented for a large class of quantum lattice systems at high temperatures. New quantum correlation inequalities for general Heisenberg models are described. Finally, a simplified derivation of a general result on power-law decay of correlations in 2D quantum lattice systems with continuous symmetries is given, extending results of McBryan and Spencer for the 2D classical XY model.

The assumption of equilibrium in models of migration.

PubMed

Schachter, J; Althaus, P G

1993-02-01

In recent articles Evans (1990) and Harrigan and McGregor (1993) (hereafter HM) scrutinized the equilibrium model of migration presented in a 1989 paper by Schachter and Althaus. This model used standard microeconomics to analyze gross interregional migration flows based on the assumption that gross flows are in approximate equilibrium. HM criticized the model as theoretically untenable, while Evans summoned empirical as well as theoretical objections. HM claimed that equilibrium of gross migration flows could be ruled out on theoretical grounds. They argued that the absence of net migration requires that either all regions have equal populations or that unsustainable regional migration propensities must obtain. In fact some moves are inter- and other are intraregional. It does not follow, however, that the number of interregional migrants will be larger for the more populous region. Alternatively, a country could be divided into a large number of small regions that have equal populations. With uniform propensities to move, each of these analytical regions would experience in equilibrium zero net migration. Hence, the condition that net migration equal zero is entirely consistent with unequal distributions of population across regions. The criticisms of Evans were based both on flawed reasoning and on misinterpretation of the results of a number of econometric studies. His reasoning assumed that the existence of demand shifts as found by Goldfarb and Yezer (1987) and Topel (1986) invalidated the equilibrium model. The equilibrium never really obtains exactly, but economic modeling of migration properly begins with a simple equilibrium model of the system. A careful reading of the papers Evans cited in support of his position showed that in fact they affirmed rather than denied the appropriateness of equilibrium modeling. Zero net migration together with nonzero gross migration are not theoretically incompatible with regional heterogeneity of population, wages, or amenities.

Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system

NASA Astrophysics Data System (ADS)

Boström, E.; Hopjan, M.; Kartsev, A.; Verdozzi, C.; Almbladh, C.-O.

2016-03-01

We employ Non-equilibrium Green's functions (NEGF) to describe the real-time dynamics of an adsorbate-surface model system exposed to ultrafast laser pulses. For a finite number of electronic orbitals, the system is solved exactly and within different levels of approximation. Specifically i) the full exact quantum mechanical solution for electron and nuclear degrees of freedom is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with the electron dynamics still treated exactly. Then, using the EA, electronic correlations are treated with NEGF within iii) 2nd Born and with iv) a recently introduced hybrid scheme, which mixes 2nd Born self-energies with non-perturbative, local exchange- correlation potentials of Density Functional Theory (DFT). Finally, the effect of a semi-infinite substrate is considered: we observe that a macroscopic number of de-excitation channels can hinder desorption. While very preliminary in character and based on a simple and rather specific model system, our results clearly illustrate the large potential of NEGF to investigate atomic desorption, and more generally, the non equilibrium dynamics of material surfaces subject to ultrafast laser fields.

Transition from coherence to bistability in a model of financial markets

NASA Astrophysics Data System (ADS)

D'Hulst, R.; Rodgers, G. J.

2001-04-01

We present a model describing the competition between information transmission and decision making in financial markets. The solution of this simple model is recalled, and possible variations discussed. It is shown numerically that despite its simplicity, it can mimic a size effect comparable to a crash localized in time. Two extensions of this model are presented that allow to simulate the demand process. One of these extensions has a coherent stable equilibrium and is self-organized, while the other has a bistable equilibrium, with a spontaneous segregation of the population of agents. A new model is introduced to generate a transition between those two equilibriums. We show that the coherent state is dominant up to an equal mixing of the two extensions. We focus our attention on the microscopic structure of the investment rate, which is the main parameter of the original model. A constant investment rate seems to be a very good approximation.

Modeling the Spin Equilibrium of Neutron Stars in LMXBs Without Gravitational Radiation

NASA Technical Reports Server (NTRS)

Andersson, N.; Glampedakis, K.; Haskell, B.; Watts, A. L.

2004-01-01

In this paper we discuss the spin-equilibrium of accreting neutron stars in LMXBs. We demonstrate that, when combined with a naive spin-up torque, the observed data leads to inferred magnetic fields which are at variance with those of galactic millisecond radiopulsars. This indicates the need for either additional spin-down torques (eg. gravitational radiation) or an improved accretion model. We show that a simple consistent accretion model can be arrived at by accounting for radiation pressure in rapidly accreting systems (above a few percent of the Eddington accretion rate). In our model the inner disk region is thick and significantly sub-Keplerian, and the estimated equilibrium periods are such that the LMXB neutron stars have properties that accord well with the galactic millisecond radiopulsar sample. The implications for future gravitational-wave observations are also discussed briefly.

Laminar flamelet modeling of turbulent diffusion flames

NASA Technical Reports Server (NTRS)

Mell, W. E.; Kosaly, G.; Planche, O.; Poinsot, T.; Ferziger, J. H.

1990-01-01

In modeling turbulent combustion, decoupling the chemistry from the turbulence is of great practical significance. In cases in which the equilibrium chemistry model breaks down, laminar flamelet modeling (LFM) is a promising approach to decoupling. Here, the validity of this approach is investigated using direct numerical simulation of a simple chemical reaction in two-dimensional turbulence.

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.

Mixed-order phase transition in a minimal, diffusion-based spin model.

PubMed

Fronczak, Agata; Fronczak, Piotr

2016-07-01

In this paper we exactly solve, within the grand canonical ensemble, a minimal spin model with the hybrid phase transition. We call the model diffusion based because its Hamiltonian can be recovered from a simple dynamic procedure, which can be seen as an equilibrium statistical mechanics representation of a biased random walk. We outline the derivation of the phase diagram of the model, in which the triple point has the hallmarks of the hybrid transition: discontinuity in the average magnetization and algebraically diverging susceptibilities. At this point, two second-order transition curves meet in equilibrium with the first-order curve, resulting in a prototypical mixed-order behavior.

Computing diffusivities from particle models out of equilibrium

NASA Astrophysics Data System (ADS)

Embacher, Peter; Dirr, Nicolas; Zimmer, Johannes; Reina, Celia

2018-04-01

A new method is proposed to numerically extract the diffusivity of a (typically nonlinear) diffusion equation from underlying stochastic particle systems. The proposed strategy requires the system to be in local equilibrium and have Gaussian fluctuations but it is otherwise allowed to undergo arbitrary out-of-equilibrium evolutions. This could be potentially relevant for particle data obtained from experimental applications. The key idea underlying the method is that finite, yet large, particle systems formally obey stochastic partial differential equations of gradient flow type satisfying a fluctuation-dissipation relation. The strategy is here applied to three classic particle models, namely independent random walkers, a zero-range process and a symmetric simple exclusion process in one space dimension, to allow the comparison with analytic solutions.

Solute transport with multiple equilibrium-controlled or kinetically controlled chemical reactions

USGS Publications Warehouse

Friedly, John C.; Rubin, Jacob

1992-01-01

A new approach is applied to the problem of modeling solute transport accompanied by many chemical reactions. The approach, based on concepts of the concentration space and its stoichiometric subspaces, uses elements of the subspaces as primary dependent variables. It is shown that the resulting model equations are compact in form, isolate the chemical reaction expressions from flow expressions, and can be used for either equilibrium or kinetically controlled reactions. The implications of the results on numerical algorithms for solving the equations are discussed. The application of the theory is illustrated throughout with examples involving a simple but broadly representative set of reactions previously considered in the literature. Numerical results are presented for four interconnected reactions: a homogeneous complexation reaction, two sorption reactions, and a dissolution/precipitation reaction. Three cases are considered: (1) four kinetically controlled reactions, (2) four equilibrium-controlled reactions, and (3) a system with two kinetically controlled reactions and two equilibrium-controlled reactions.

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

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

Zhang, W.; Panesi, M., E-mail: mpanesi@illinois.edu; Lani, A.

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) Amore » Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.« less

Analysis of non-equilibrium phenomena in inductively coupled plasma generators

NASA Astrophysics Data System (ADS)

Zhang, W.; Lani, A.; Panesi, M.

2016-07-01

This work addresses the modeling of non-equilibrium phenomena in inductively coupled plasma discharges. In the proposed computational model, the electromagnetic induction equation is solved together with the set of Navier-Stokes equations in order to compute the electromagnetic and flow fields, accounting for their mutual interaction. Semi-classical statistical thermodynamics is used to determine the plasma thermodynamic properties, while transport properties are obtained from kinetic principles, with the method of Chapman and Enskog. Particle ambipolar diffusive fluxes are found by solving the Stefan-Maxwell equations with a simple iterative method. Two physico-mathematical formulations are used to model the chemical reaction processes: (1) A Local Thermodynamics Equilibrium (LTE) formulation and (2) a thermo-chemical non-equilibrium (TCNEQ) formulation. In the TCNEQ model, thermal non-equilibrium between the translational energy mode of the gas and the vibrational energy mode of individual molecules is accounted for. The electronic states of the chemical species are assumed in equilibrium with the vibrational temperature, whereas the rotational energy mode is assumed to be equilibrated with translation. Three different physical models are used to account for the coupling of chemistry and energy transfer processes. Numerical simulations obtained with the LTE and TCNEQ formulations are used to characterize the extent of non-equilibrium of the flow inside the Plasmatron facility at the von Karman Institute. Each model was tested using different kinetic mechanisms to assess the sensitivity of the results to variations in the reaction parameters. A comparison of temperatures and composition profiles at the outlet of the torch demonstrates that the flow is in non-equilibrium for operating conditions characterized by pressures below 30 000 Pa, frequency 0.37 MHz, input power 80 kW, and mass flow 8 g/s.

Models of supply function equilibrium with applications to the electricity industry

NASA Astrophysics Data System (ADS)

Aromi, J. Daniel

Electricity market design requires tools that result in a better understanding of incentives of generators and consumers. Chapter 1 and 2 provide tools and applications of these tools to analyze incentive problems in electricity markets. In chapter 1, models of supply function equilibrium (SFE) with asymmetric bidders are studied. I prove the existence and uniqueness of equilibrium in an asymmetric SFE model. In addition, I propose a simple algorithm to calculate numerically the unique equilibrium. As an application, a model of investment decisions is considered that uses the asymmetric SFE as an input. In this model, firms can invest in different technologies, each characterized by distinct variable and fixed costs. In chapter 2, option contracts are introduced to a supply function equilibrium (SFE) model. The uniqueness of the equilibrium in the spot market is established. Comparative statics results on the effect of option contracts on the equilibrium price are presented. A multi-stage game where option contracts are traded before the spot market stage is considered. When contracts are optimally procured by a central authority, the selected profile of option contracts is such that the spot market price equals marginal cost for any load level resulting in a significant reduction in cost. If load serving entities (LSEs) are price takers, in equilibrium, there is no trade of option contracts. Even when LSEs have market power, the central authority's solution cannot be implemented in equilibrium. In chapter 3, we consider a game in which a buyer must repeatedly procure an input from a set of firms. In our model, the buyer is able to sign long term contracts that establish the likelihood with which the next period contract is awarded to an entrant or the incumbent. We find that the buyer finds it optimal to favor the incumbent, this generates more intense competition between suppliers. In a two period model we are able to completely characterize the optimal mechanism.

Loglinear Approximate Solutions to Real-Business-Cycle Models: Some Observations

ERIC Educational Resources Information Center

Lau, Sau-Him Paul; Ng, Philip Hoi-Tak

2007-01-01

Following the analytical approach suggested in Campbell, the authors consider a baseline real-business-cycle (RBC) model with endogenous labor supply. They observe that the coefficients in the loglinear approximation of the dynamic equations characterizing the equilibrium are related to the fundamental parameters in a relatively simple manner.…

Laboratory and modeling studies of chemistry in dense molecular clouds

NASA Technical Reports Server (NTRS)

Huntress, W. T., Jr.; Prasad, S. S.; Mitchell, G. F.

1980-01-01

A chemical evolutionary model with a large number of species and a large chemical library is used to examine the principal chemical processes in interstellar clouds. Simple chemical equilibrium arguments show the potential for synthesis of very complex organic species by ion-molecule radiative association reactions.

An Equilibrium Flow Model of a University Campus.

ERIC Educational Resources Information Center

Oliver, Robert M.; Hopkins, David S. P.

This paper develops a simple deterministic model that relates student admissions and enrollments to the final demand for educated students. It includes the effects of dropout rates and student-teacher ratios on student enrollments and faculty staffing levels. Certain technological requirements are assumed known and given. These, as well as the…

The gravitational self-interaction of the Earth's tidal bulge

NASA Astrophysics Data System (ADS)

Norsen, Travis; Dreese, Mackenzie; West, Christopher

2017-09-01

According to a standard, idealized analysis, the Moon would produce a 54 cm equilibrium tidal bulge in the Earth's oceans. This analysis omits many factors (beyond the scope of the simple idealized model) that dramatically influence the actual height and timing of the tides at different locations, but it is nevertheless an important foundation for more detailed studies. Here, we show that the standard analysis also omits another factor—the gravitational interaction of the tidal bulge with itself—which is entirely compatible with the simple, idealized equilibrium model and which produces a surprisingly non-trivial correction to the predicted size of the tidal bulge. Our analysis uses ideas and techniques that are familiar from electrostatics, and should thus be of interest to teachers and students of undergraduate E&M, Classical Mechanics (and/or other courses that cover the tides), and geophysics courses that cover the closely related topic of Earth's equatorial bulge.

Glassy behaviour in simple kinetically constrained models: topological networks, lattice analogues and annihilation-diffusion

NASA Astrophysics Data System (ADS)

Sherrington, David; Davison, Lexie; Buhot, Arnaud; Garrahan, Juan P.

2002-02-01

We report a study of a series of simple model systems with only non-interacting Hamiltonians, and hence simple equilibrium thermodynamics, but with constrained dynamics of a type initially suggested by foams and idealized covalent glasses. We demonstrate that macroscopic dynamical features characteristic of real and more complex model glasses, such as two-time decays in energy and auto-correlation functions, arise from the dynamics and we explain them qualitatively and quantitatively in terms of annihilation-diffusion concepts and theory. The comparison is with strong glasses. We also consider fluctuation-dissipation relations and demonstrate subtleties of interpretation. We find no FDT breakdown when the correct normalization is chosen.

A dynamical stabilizer in the climate system: a mechanism suggested by a simple model

NASA Astrophysics Data System (ADS)

Bates, J. R.

1999-05-01

A simple zonally averaged hemispheric model of the climate system is constructed, based on energy equations for two ocean basins separated at 30° latitude with the surface fluxes calculated explicitly. A combination of empirical input and theoretical calculation is used to determine an annual mean equilibrium climate for the model and to study its stability with respect to small perturbations. The insolation, the mean albedos and the equilibrium temperatures for the two model zones are prescribed from observation. The principal agent of interaction between the zones is the vertically integrated poleward transport of atmospheric angular momentum across their common boundary. This is parameterized using an empirical formula derived from a multiyear atmospheric data set. The surface winds are derived from the angular momentum transport assuming the atmosphere to be in a state of dynamic balance on the climatic timescales of interest. A further assumption that the air sea temperature difference and low level relative humidity remain fixed at their mean observed values then allows the surface fluxes of latent and sensible heat to be calculated. Results from a radiative model, which show a positive lower tropospheric water vapour/infrared radiative feedback on SST perturbations in both zones, are used to calculate the net upward infrared radiative fluxes at the surface. In the model's equilibrium climate, the principal processes balancing the solar radiation absorbed at the surface are evaporation in the tropical zone and net infrared radiation in the extratropical zone. The stability of small perturbations about the equilibrium is studied using a linearized form of the ocean energy equations. Ice-albedo and cloud feedbacks are omitted and attention is focussed on the competing effects of the water vapour/infrared radiative feedback and the turbulent surface flux and oceanic heat transport feedbacks associated with the angular momentum cycle. The perturbation equations involve inter-zone coupling and have coefficients dependent on the values of the equilibrium fluxes and the sensitivity of the angular momentum transport. Analytical solutions for the perturbations are obtained. These provide criteria for the stability of the equilibrium climate. If the evaporative feedback on SST perturbations is omitted, the equilibrium climate is unstable due to the influence of the water vapour/infrared radiative feedback, which dominates over the effects of the sensible heat and ocean heat transport feedbacks. The inclusion of evaporation gives a negative feedback which is of sufficient strength to stabilize the system. The stabilizing mechanism involves wind and humidity factors in the evaporative fluxes that are of comparable magnitude. Both factors involve the angular momentum transport. In including angular momentum and calculating the surface fluxes explicitly, the model presented here differs from the many simple climate models based on the Budyko Sellers formulation. In that formulation, an atmospheric energy balance equation is used to eliminate surface fluxes in favour of top-of-the-atmosphere radiative fluxes and meridional atmospheric energy transports. In the resulting models, infrared radiation appears as a stabilizing influence on SST perturbations and the dynamical stabilizing mechanism found here cannot be identified.

Strategic sophistication of individuals and teams. Experimental evidence

PubMed Central

Sutter, Matthias; Czermak, Simon; Feri, Francesco

2013-01-01

Many important decisions require strategic sophistication. We examine experimentally whether teams act more strategically than individuals. We let individuals and teams make choices in simple games, and also elicit first- and second-order beliefs. We find that teams play the Nash equilibrium strategy significantly more often, and their choices are more often a best response to stated first order beliefs. Distributional preferences make equilibrium play less likely. Using a mixture model, the estimated probability to play strategically is 62% for teams, but only 40% for individuals. A model of noisy introspection reveals that teams differ from individuals in higher order beliefs. PMID:24926100

On the freestream matching condition for stagnation point turbulent flows

NASA Technical Reports Server (NTRS)

Speziale, C. G.

1989-01-01

The problem of plane stagnation point flow with freestream turbulence is examined from a basic theoretical standpoint. It is argued that the singularity which arises from the standard kappa-epsilon model is not due to a defect in the model but results from the use of an inconsistent freestream boundary condition. The inconsistency lies in the implementation of a production equals dissipation equilibrium hypothesis in conjunction with a freestream mean velocity field that corresponds to homogeneous plane strain - a turbulent flow which does not reach such a simple equilibrium. Consequently, the adjustment that has been made in the constants of the epsilon-transport equation to eliminate this singularity is not self-consistent since it is tantamount to artificially imposing an equilibrium structure on a turbulent flow which is known not to have one.

A model on CME/Flare initiation: Loss of Equilibrium caused by mass loss of quiescent prominences

NASA Astrophysics Data System (ADS)

Miley, George; Chon Nam, Sok; Kim, Mun Song; Kim, Jik Su

2015-08-01

Coronal Mass Ejections (CMEs) model should give an answer to enough energy storage for giant bulk plasma into interplanetary space to escape against the sun’s gravitation and its explosive eruption. Advocates of ‘Mass Loading’ model (e.g. Low, B. 1996, SP, 167, 217) suggested a simple mechanism of CME initiation, the loss of mass from a prominence anchoring magnetic flux rope, but they did not associate the mass loss with the loss of equilibrium. The catastrophic loss of equilibrium model is considered as to be a prospective CME/Flare model to explain sudden eruption of magnetic flux systems. Isenberg, P. A., et al (1993, ApJ, 417, 368)developed ideal magnetohydrodynamic theory of the magnetic flux rope to show occurrence of catastrophic loss of equilibrium according to increasing magnetic flux transported into corona.We begin with extending their study including gravity on prominence’s material to obtain equilibrium curves in case of given mass parameters, which are the strengths of the gravitational force compared with the characteristic magnetic force. Furthermore, we study quasi-static evolution of the system including massive prominence flux rope and current sheet below it to obtain equilibrium curves of prominence’s height according to decreasing mass parameter in a properly fixed magnetic environment. The curves show equilibrium loss behaviors to imply that mass loss result in equilibrium loss. Released fractions of magnetic energy are greater than corresponding zero-mass case. This eruption mechanism is expected to be able to apply to the eruptions of quiescent prominences, which is located in relatively weak magnetic environment with 105 km of scale length and 10G of photospheric magnetic field.

A simple nonlinear model for the return to isotropy in turbulence

NASA Technical Reports Server (NTRS)

Sarkar, Sutanu; Speziale, Charles G.

1990-01-01

A quadratic nonlinear generalization of the linear Rotta model for the slow pressure-strain correlation of turbulence is developed. The model is shown to satisfy realizability and to give rise to no stable nontrivial equilibrium solutions for the anisotropy tensor in the case of vanishing mean velocity gradients. The absence of stable nontrivial equilibrium solutions is a necessary condition to ensure that the model predicts a return to isotropy for all relaxational turbulent flows. Both the phase space dynamics and the temporal behavior of the model are examined and compared against experimental data for the return to isotropy problem. It is demonstrated that the quadratic model successfully captures the experimental trends which clearly exhibit nonlinear behavior. Direct comparisons are also made with the predictions of the Rotta model and the Lumley model.

Examination of the gamma equilibrium point hypothesis when applied to single degree of freedom movements performed with different inertial loads.

PubMed

Bellomo, A; Inbar, G

1997-01-01

One of the theories of human motor control is the gamma Equilibrium Point Hypothesis. It is an attractive theory since it offers an easy control scheme where the planned trajectory shifts monotionically from an initial to a final equilibrium state. The feasibility of this model was tested by reconstructing the virtual trajectory and the stiffness profiles for movements performed with different inertial loads and examining them. Three types of movements were tested: passive movements, targeted movements, and repetitive movements. Each of the movements was performed with five different inertial loads. Plausible virtual trajectories and stiffness profiles were reconstructed based on the gamma Equilibrium Point Hypothesis for the three different types of movements performed with different inertial loads. However, the simple control strategy supported by the model, where the planned trajectory shifts monotonically from an initial to a final equilibrium state, could not be supported for targeted movements performed with added inertial load. To test the feasibility of the model further we must examine the probability that the human motor control system would choose a trajectory more complicated than the actual trajectory to control.

Dust formation in LBV envelopes

NASA Astrophysics Data System (ADS)

Gail, H.-P.; Duschl, W. J.; Ferrarotti, A. S.; Weis, K.

2005-09-01

The condensation process for the peculiar element mixture of CNO cycle processed material in the pre-SN ejecta of massive stars is investigated. From thermodynamic equilibrium calculations it is shown that the most likely solids to be formed in CNO process equilibrated materials are solid FeSi, metallic Fe, and small quantities of forsterite (Mg2SiO4). Nucleation may be triggered by TiC. Some SiC may be formed by non-equilibrium condensation. As a case study for these substances the non-equilibrium dust condensation in the outflow is calculated for a simple stationary wind model which shows, that these dust species indeed can be formed in the ejecta.

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production

PubMed Central

Kleidon, A.

2010-01-01

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion. PMID:20368248

A basic introduction to the thermodynamics of the Earth system far from equilibrium and maximum entropy production.

PubMed

Kleidon, A

2010-05-12

The Earth system is remarkably different from its planetary neighbours in that it shows pronounced, strong global cycling of matter. These global cycles result in the maintenance of a unique thermodynamic state of the Earth's atmosphere which is far from thermodynamic equilibrium (TE). Here, I provide a simple introduction of the thermodynamic basis to understand why Earth system processes operate so far away from TE. I use a simple toy model to illustrate the application of non-equilibrium thermodynamics and to classify applications of the proposed principle of maximum entropy production (MEP) to such processes into three different cases of contrasting flexibility in the boundary conditions. I then provide a brief overview of the different processes within the Earth system that produce entropy, review actual examples of MEP in environmental and ecological systems, and discuss the role of interactions among dissipative processes in making boundary conditions more flexible. I close with a brief summary and conclusion.

Analysis of a decision model in the context of equilibrium pricing and order book pricing

NASA Astrophysics Data System (ADS)

Wagner, D. C.; Schmitt, T. A.; Schäfer, R.; Guhr, T.; Wolf, D. E.

2014-12-01

An agent-based model for financial markets has to incorporate two aspects: decision making and price formation. We introduce a simple decision model and consider its implications in two different pricing schemes. First, we study its parameter dependence within a supply-demand balance setting. We find realistic behavior in a wide parameter range. Second, we embed our decision model in an order book setting. Here, we observe interesting features which are not present in the equilibrium pricing scheme. In particular, we find a nontrivial behavior of the order book volumes which reminds of a trend switching phenomenon. Thus, the decision making model alone does not realistically represent the trading and the stylized facts. The order book mechanism is crucial.

Universality in volume-law entanglement of scrambled pure quantum states.

PubMed

Nakagawa, Yuya O; Watanabe, Masataka; Fujita, Hiroyuki; Sugiura, Sho

2018-04-24

A pure quantum state can fully describe thermal equilibrium as long as one focuses on local observables. The thermodynamic entropy can also be recovered as the entanglement entropy of small subsystems. When the size of the subsystem increases, however, quantum correlations break the correspondence and mandate a correction to this simple volume law. The elucidation of the size dependence of the entanglement entropy is thus essentially important in linking quantum physics with thermodynamics. Here we derive an analytic formula of the entanglement entropy for a class of pure states called cTPQ states representing equilibrium. We numerically find that our formula applies universally to any sufficiently scrambled pure state representing thermal equilibrium, i.e., energy eigenstates of non-integrable models and states after quantum quenches. Our formula is exploited as diagnostics for chaotic systems; it can distinguish integrable models from non-integrable models and many-body localization phases from chaotic phases.

Generalized thermodynamic relations for a system experiencing heat and mass diffusion in the far-from-equilibrium realm based on steepest entropy ascent.

PubMed

Li, Guanchen; von Spakovsky, Michael R

2016-09-01

This paper presents a nonequilibrium thermodynamic model for the relaxation of a local, isolated system in nonequilibrium using the principle of steepest entropy ascent (SEA), which can be expressed as a variational principle in thermodynamic state space. The model is able to arrive at the Onsager relations for such a system. Since no assumption of local equilibrium is made, the conjugate fluxes and forces are intrinsic to the subspaces of the system's state space and are defined using the concepts of hypoequilibrium state and nonequilibrium intensive properties, which describe the nonmutual equilibrium status between subspaces of the thermodynamic state space. The Onsager relations are shown to be a thermodynamic kinematic feature of the system independent of the specific details of the micromechanical dynamics. Two kinds of relaxation processes are studied with different constraints (i.e., conservation laws) corresponding to heat and mass diffusion. Linear behavior in the near-equilibrium region as well as nonlinear behavior in the far-from-equilibrium region are discussed. Thermodynamic relations in the equilibrium and near-equilibrium realm, including the Gibbs relation, the Clausius inequality, and the Onsager relations, are generalized to the far-from-equilibrium realm. The variational principle in the space spanned by the intrinsic conjugate fluxes and forces is expressed via the quadratic dissipation potential. As an application, the model is applied to the heat and mass diffusion of a system represented by a single-particle ensemble, which can also be applied to a simple system of many particles. Phenomenological transport coefficients are also derived in the near-equilibrium realm.

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.

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

Inferring the parameters of a Markov process from snapshots of the steady state

NASA Astrophysics Data System (ADS)

Dettmer, Simon L.; Berg, Johannes

2018-02-01

We seek to infer the parameters of an ergodic Markov process from samples taken independently from the steady state. Our focus is on non-equilibrium processes, where the steady state is not described by the Boltzmann measure, but is generally unknown and hard to compute, which prevents the application of established equilibrium inference methods. We propose a quantity we call propagator likelihood, which takes on the role of the likelihood in equilibrium processes. This propagator likelihood is based on fictitious transitions between those configurations of the system which occur in the samples. The propagator likelihood can be derived by minimising the relative entropy between the empirical distribution and a distribution generated by propagating the empirical distribution forward in time. Maximising the propagator likelihood leads to an efficient reconstruction of the parameters of the underlying model in different systems, both with discrete configurations and with continuous configurations. We apply the method to non-equilibrium models from statistical physics and theoretical biology, including the asymmetric simple exclusion process (ASEP), the kinetic Ising model, and replicator dynamics.

A Simple Model of the Pulmonary Circulation for Hemodynamic Study and Examination.

ERIC Educational Resources Information Center

Gaar, Kermit A., Jr.

1983-01-01

Describes a computer program allowing students to study such circulatory variables as venus return, cardiac output, mean circulatory filling pressure, resistance to venous return, and equilibrium point. Documentation for this Applesoft program (or diskette) is available from author. (JM)

Analysing and controlling the tax evasion dynamics via majority-vote model

NASA Astrophysics Data System (ADS)

Lima, F. W. S.

2010-09-01

Within the context of agent-based Monte-Carlo simulations, we study the well-known majority-vote model (MVM) with noise applied to tax evasion on simple square lattices, Voronoi-Delaunay random lattices, Barabasi-Albert networks, and Erdös-Rényi random graphs. In the order to analyse and to control the fluctuations for tax evasion in the economics model proposed by Zaklan, MVM is applied in the neighborhod of the noise critical qc to evolve the Zaklan model. The Zaklan model had been studied recently using the equilibrium Ising model. Here we show that the Zaklan model is robust because this can be studied using equilibrium dynamics of Ising model also through the nonequilibrium MVM and on various topologies cited above giving the same behavior regardless of dynamic or topology used here.

A simple nonlinear model for the return to isotropy in turbulence

NASA Technical Reports Server (NTRS)

Sarkar, Sutanu; Speziale, Charles G.

1989-01-01

A quadratic nonlinear generalization of the linear Rotta model for the slow pressure-strain correlation of turbulence is developed. The model is shown to satisfy realizability and to give rise to no stable non-trivial equilibrium solutions for the anisotropy tensor in the case of vanishing mean velocity gradients. The absence of stable non-trivial equilibrium solutions is a necessary condition to ensure that the model predicts a return to isotropy for all relaxational turbulent flows. Both the phase space dynamics and the temporal behavior of the model are examined and compared against experimental data for the return to isotropy problem. It is demonstrated that the quadratic model successfully captures the experimental trends which clearly exhibit nonlinear behavior. Direct comparisons are also made with the predictions of the Rotta model and the Lumley model.

Pasta Nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, Matthew; Horowitz, Charles; da Silva Schneider, Andre; Berry, Donald

2014-09-01

We simulate the decompression of cold dense nuclear matter, near the nuclear saturation density, in order to study the role of nuclear pasta in r-process nucleosynthesis in neutron star mergers. Our simulations are performed using a classical molecular dynamics model with 51 200 and 409 600 nucleons, and are run on GPUs. We expand our simulation region to decompress systems from initial densities of 0.080 fm-3 down to 0.00125 fm-3. We study proton fractions of YP = 0.05, 0.10, 0.20, 0.30, and 0.40 at T = 0.5, 0.75, and 1 MeV. We calculate the composition of the resulting systems using a cluster algorithm. This composition is in good agreement with nuclear statistical equilibrium models for temperatures of 0.75 and 1 MeV. However, for proton fractions greater than YP = 0.2 at a temperature of T = 0.5 MeV, the MD simulations produce non-equilibrium results with large rod-like nuclei. Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Nonlinear Dynamic Models in Advanced Life Support

NASA Technical Reports Server (NTRS)

Jones, Harry

2002-01-01

To facilitate analysis, ALS systems are often assumed to be linear and time invariant, but they usually have important nonlinear and dynamic aspects. Nonlinear dynamic behavior can be caused by time varying inputs, changes in system parameters, nonlinear system functions, closed loop feedback delays, and limits on buffer storage or processing rates. Dynamic models are usually cataloged according to the number of state variables. The simplest dynamic models are linear, using only integration, multiplication, addition, and subtraction of the state variables. A general linear model with only two state variables can produce all the possible dynamic behavior of linear systems with many state variables, including stability, oscillation, or exponential growth and decay. Linear systems can be described using mathematical analysis. Nonlinear dynamics can be fully explored only by computer simulations of models. Unexpected behavior is produced by simple models having only two or three state variables with simple mathematical relations between them. Closed loop feedback delays are a major source of system instability. Exceeding limits on buffer storage or processing rates forces systems to change operating mode. Different equilibrium points may be reached from different initial conditions. Instead of one stable equilibrium point, the system may have several equilibrium points, oscillate at different frequencies, or even behave chaotically, depending on the system inputs and initial conditions. The frequency spectrum of an output oscillation may contain harmonics and the sums and differences of input frequencies, but it may also contain a stable limit cycle oscillation not related to input frequencies. We must investigate the nonlinear dynamic aspects of advanced life support systems to understand and counter undesirable behavior.

Energy flow in non-equilibrium conformal field theory

NASA Astrophysics Data System (ADS)

Bernard, Denis; Doyon, Benjamin

2012-09-01

We study the energy current and its fluctuations in quantum gapless 1d systems far from equilibrium modeled by conformal field theory, where two separated halves are prepared at distinct temperatures and glued together at a point contact. We prove that these systems converge towards steady states, and give a general description of such non-equilibrium steady states in terms of quantum field theory data. We compute the large deviation function, also called the full counting statistics, of energy transfer through the contact. These are universal and satisfy fluctuation relations. We provide a simple representation of these quantum fluctuations in terms of classical Poisson processes whose intensities are proportional to Boltzmann weights.

Equilibrium Droplets on Deformable Substrates: Equilibrium Conditions.

PubMed

Koursari, Nektaria; Ahmed, Gulraiz; Starov, Victor M

2018-05-15

Equilibrium conditions of droplets on deformable substrates are investigated, and it is proven using Jacobi's sufficient condition that the obtained solutions really provide equilibrium profiles of both the droplet and the deformed support. At the equilibrium, the excess free energy of the system should have a minimum value, which means that both necessary and sufficient conditions of the minimum should be fulfilled. Only in this case, the obtained profiles provide the minimum of the excess free energy. The necessary condition of the equilibrium means that the first variation of the excess free energy should vanish, and the second variation should be positive. Unfortunately, the mentioned two conditions are not the proof that the obtained profiles correspond to the minimum of the excess free energy and they could not be. It is necessary to check whether the sufficient condition of the equilibrium (Jacobi's condition) is satisfied. To the best of our knowledge Jacobi's condition has never been verified for any already published equilibrium profiles of both the droplet and the deformable substrate. A simple model of the equilibrium droplet on the deformable substrate is considered, and it is shown that the deduced profiles of the equilibrium droplet and deformable substrate satisfy the Jacobi's condition, that is, really provide the minimum to the excess free energy of the system. To simplify calculations, a simplified linear disjoining/conjoining pressure isotherm is adopted for the calculations. It is shown that both necessary and sufficient conditions for equilibrium are satisfied. For the first time, validity of the Jacobi's condition is verified. The latter proves that the developed model really provides (i) the minimum of the excess free energy of the system droplet/deformable substrate and (ii) equilibrium profiles of both the droplet and the deformable substrate.

Further shock tunnel studies of scramjet phenomena

NASA Technical Reports Server (NTRS)

Morgan, R. G.; Paull, A.; Morris, N. A.; Stalker, R. J.

1986-01-01

Scramjet phenomena were studied using the shock tunnel T3 at the Australian National University. Simple two dimensional models were used with a combination of wall and central injectors. Silane as an additive to hydrogen fuel was studied over a range of temperatures and pressures to evaluate its effect as an ignition aid. The film cooling effect of surface injected hydrogen was measured over a wide range of equivalence. Heat transfer measurements without injection were repeated to confirm previous indications of heating rates lower than simple flat plate predictions for laminar boundary layers in equilibrium flow. The previous results were reproduced and the discrepancies are discussed in terms of the model geometry and departures of the flow from equilibrium. In the thrust producing mode, attempts were made to increase specific impulse with wall injection. Some preliminary tests were also performed on shock induced ignition, to investigate the possibility in flight of injecting fuel upstream of the combustion chamber, where it could mix but not burn.

A Progression of Static Equilibrium Laboratory Exercises

ERIC Educational Resources Information Center

Kutzner, Mickey; Kutzner, Andrew

2013-01-01

Although simple architectural structures like bridges, catwalks, cantilevers, and Stonehenge have been integral in human societies for millennia, as have levers and other simple tools, modern students of introductory physics continue to grapple with Newton's conditions for static equilibrium. As formulated in typical introductory physics…

A Simple Method for Automated Equilibration Detection in Molecular Simulations.

PubMed

Chodera, John D

2016-04-12

Molecular simulations intended to compute equilibrium properties are often initiated from configurations that are highly atypical of equilibrium samples, a practice which can generate a distinct initial transient in mechanical observables computed from the simulation trajectory. Traditional practice in simulation data analysis recommends this initial portion be discarded to equilibration, but no simple, general, and automated procedure for this process exists. Here, we suggest a conceptually simple automated procedure that does not make strict assumptions about the distribution of the observable of interest in which the equilibration time is chosen to maximize the number of effectively uncorrelated samples in the production timespan used to compute equilibrium averages. We present a simple Python reference implementation of this procedure and demonstrate its utility on typical molecular simulation data.

A simple method for automated equilibration detection in molecular simulations

PubMed Central

Chodera, John D.

2016-01-01

Molecular simulations intended to compute equilibrium properties are often initiated from configurations that are highly atypical of equilibrium samples, a practice which can generate a distinct initial transient in mechanical observables computed from the simulation trajectory. Traditional practice in simulation data analysis recommends this initial portion be discarded to equilibration, but no simple, general, and automated procedure for this process exists. Here, we suggest a conceptually simple automated procedure that does not make strict assumptions about the distribution of the observable of interest, in which the equilibration time is chosen to maximize the number of effectively uncorrelated samples in the production timespan used to compute equilibrium averages. We present a simple Python reference implementation of this procedure, and demonstrate its utility on typical molecular simulation data. PMID:26771390

The efficiency of driving chemical reactions by a physical non-equilibrium is kinetically controlled.

PubMed

Göppel, Tobias; Palyulin, Vladimir V; Gerland, Ulrich

2016-07-27

An out-of-equilibrium physical environment can drive chemical reactions into thermodynamically unfavorable regimes. Under prebiotic conditions such a coupling between physical and chemical non-equilibria may have enabled the spontaneous emergence of primitive evolutionary processes. Here, we study the coupling efficiency within a theoretical model that is inspired by recent laboratory experiments, but focuses on generic effects arising whenever reactant and product molecules have different transport coefficients in a flow-through system. In our model, the physical non-equilibrium is represented by a drift-diffusion process, which is a valid coarse-grained description for the interplay between thermophoresis and convection, as well as for many other molecular transport processes. As a simple chemical reaction, we consider a reversible dimerization process, which is coupled to the transport process by different drift velocities for monomers and dimers. Within this minimal model, the coupling efficiency between the non-equilibrium transport process and the chemical reaction can be analyzed in all parameter regimes. The analysis shows that the efficiency depends strongly on the Damköhler number, a parameter that measures the relative timescales associated with the transport and reaction kinetics. Our model and results will be useful for a better understanding of the conditions for which non-equilibrium environments can provide a significant driving force for chemical reactions in a prebiotic setting.

Observations and modelling of shoreline and multiple sandbar behaviour on a high-energy meso-tidal beach

NASA Astrophysics Data System (ADS)

Splinter, Kristen D.; Gonzalez, Maria V. G.; Oltman-Shay, Joan; Rutten, Jantien; Holman, Robert

2018-05-01

This contribution describes 10 years of observed sandbar and shoreline cross-shore position variability at a meso-tidal, high energy, multiple sandbar beach. To examine relationships between the temporal variability in shoreline/sandbar position with offshore wave forcing, a simple equilibrium model is applied to these data. The analysis presented in this paper shows that the equilibrium model is skilled at predicting the alongshore-averaged, time-varying position of the shoreline (R = 0.82) and the outer sandbar position (R = 0.75), suggesting that these end members of the nearshore sediment system are most strongly influenced by offshore wave forcing in a predictable, equilibrium-forced manner. The middle and inner bars are hypothesized to act as sediment transport pathways between the shoreline and the outer bar. Prediction of these more transient features by an equilibrium model was less skilful. Model coefficients reveal that these two end members (outer bar and shoreline) in the sediment system act in opposite directions to changes in the annual offshore wave forcing. During high wave events, sediment is removed from the shoreline and deposited in the nearshore sediment system with simultaneous landward retreat of the shoreline and offshore migration of the outer sandbar. While both end member features have cycles at annual and inter-annual scales, their respective equilibrium response factor differs by almost a factor of 10, with the shoreline responding around an inter-annual mean (ϕ = 1000 days) and the outer bar responding around a seasonal mean (ϕ = 170 days). The model accurately predicts shoreline response to both mild (e.g. 2004/05, 2008/09) and extreme (e.g. 2005/06, 2009/10) winter storms, as well as their summer recovery. The more mobile and dynamic outer sandbar is well-modelled during typical winters. Summer onshore sandbar migration of the outer bar in 2005 and 2006 is under-predicted as the system transitioned between a triple (winter) and double (summer) sandbar system. The changing of the number of bars present in the system is something that this simple model cannot predict. Analysis of the data suggests that this multi-bar system adjusts its cross-shore seasonal movement when there is a significant change in the sediment supply to the system (e.g., nourishment projects, severe storms).

A simple shear limited, single size, time dependent flocculation model

NASA Astrophysics Data System (ADS)

Kuprenas, R.; Tran, D. A.; Strom, K.

2017-12-01

This research focuses on the modeling of flocculation of cohesive sediment due to turbulent shear, specifically, investigating the dependency of flocculation on the concentration of cohesive sediment. Flocculation is important in larger sediment transport models as cohesive particles can create aggregates which are orders of magnitude larger than their unflocculated state. As the settling velocity of each particle is determined by the sediment size, density, and shape, accounting for this aggregation is important in determining where the sediment is deposited. This study provides a new formulation for flocculation of cohesive sediment by modifying the Winterwerp (1998) flocculation model (W98) so that it limits floc size to that of the Kolmogorov micro length scale. The W98 model is a simple approach that calculates the average floc size as a function of time. Because of its simplicity, the W98 model is ideal for implementing into larger sediment transport models; however, the model tends to over predict the dependency of the floc size on concentration. It was found that the modification of the coefficients within the original model did not allow for the model to capture the dependency on concentration. Therefore, a new term within the breakup kernel of the W98 formulation was added. The new formulation results is a single size, shear limited, and time dependent flocculation model that is able to effectively capture the dependency of the equilibrium size of flocs on both suspended sediment concentration and the time to equilibrium. The overall behavior of the new model is explored and showed align well with other studies on flocculation. Winterwerp, J. C. (1998). A simple model for turbulence induced flocculation of cohesive sediment. .Journal of Hydraulic Research, 36(3):309-326.

Simple Derivation of the Maxwell Stress Tensor and Electrostrictive Effects in Crystals

ERIC Educational Resources Information Center

Juretschke, H. J.

1977-01-01

Shows that local equilibrium and energy considerations in an elastic dielectric crystal lead to a simple derivation of the Maxwell stress tensor in anisotropic dielectric solids. The resulting equilibrium stress-strain relations are applied to determine the deformations of a charged parallel plate capacitor. (MLH)

HOW GALACTIC ENVIRONMENT REGULATES STAR FORMATION

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

Meidt, Sharon E.

2016-02-10

In a new simple model I reconcile two contradictory views on the factors that determine the rate at which molecular clouds form stars—internal structure versus external, environmental influences—providing a unified picture for the regulation of star formation in galaxies. In the presence of external pressure, the pressure gradient set up within a self-gravitating turbulent (isothermal) cloud leads to a non-uniform density distribution. Thus the local environment of a cloud influences its internal structure. In the simple equilibrium model, the fraction of gas at high density in the cloud interior is determined simply by the cloud surface density, which is itselfmore » inherited from the pressure in the immediate surroundings. This idea is tested using measurements of the properties of local clouds, which are found to show remarkable agreement with the simple equilibrium model. The model also naturally predicts the star formation relation observed on cloud scales and at the same time provides a mapping between this relation and the closer-to-linear molecular star formation relation measured on larger scales in galaxies. The key is that pressure regulates not only the molecular content of the ISM but also the cloud surface density. I provide a straightforward prescription for the pressure regulation of star formation that can be directly implemented in numerical models. Predictions for the dense gas fraction and star formation efficiency measured on large-scales within galaxies are also presented, establishing the basis for a new picture of star formation regulated by galactic environment.« less

Equilibrium Phase Behavior of a Continuous-Space Microphase Former.

PubMed

Zhuang, Yuan; Zhang, Kai; Charbonneau, Patrick

2016-03-04

Periodic microphases universally emerge in systems for which short-range interparticle attraction is frustrated by long-range repulsion. The morphological richness of these phases makes them desirable material targets, but our relatively coarse understanding of even simple models hinders controlling their assembly. We report here the solution of the equilibrium phase behavior of a microscopic microphase former through specialized Monte Carlo simulations. The results for cluster crystal, cylindrical, double gyroid, and lamellar ordering qualitatively agree with a Landau-type free energy description and reveal the nontrivial interplay between cluster, gel, and microphase formation.

Numerical evidences of universal trap-like aging dynamics

NASA Astrophysics Data System (ADS)

Cammarota, Chiara; Marinari, Enzo

2018-04-01

Trap models have been initially proposed as toy models for dynamical relaxation in extremely simplified rough potential energy landscapes. Their importance has recently grown considerably thanks to the discovery that the trap-like aging mechanism directly controls the out-of-equilibrium relaxation processes of more sophisticated spin models, that are considered as the solvable counterpart of real disordered systems. Further establishing the connection between these spin models, out-of-equilibrium behavior and the trap like aging mechanism could shed new light on the properties, which are still largely mysterious, for the activated out-of-equilibrium dynamics of disordered systems. In this work we discuss numerical evidence based on the computations of the permanence times of an emergent trap-like aging behavior in a variety of very simple disordered models—developed from the trap model paradigm. Our numerical results are backed by analytic derivations and heuristic discussions. Such exploration reveals some of the tricks needed to reveal the trap behavior in spite of the occurrence of secondary processes, of the existence of dynamical correlations and of strong finite system’s size effects.

Compensation for loads during arm movements using equilibrium-point control.

PubMed

Gribble, P L; Ostry, D J

2000-12-01

A significant problem in motor control is how information about movement error is used to modify control signals to achieve desired performance. A potential source of movement error and one that is readily controllable experimentally relates to limb dynamics and associated movement-dependent loads. In this paper, we have used a position control model to examine changes to control signals for arm movements in the context of movement-dependent loads. In the model, based on the equilibrium-point hypothesis, equilibrium shifts are adjusted directly in proportion to the positional error between desired and actual movements. The model is used to simulate multi-joint movements in the presence of both "internal" loads due to joint interaction torques, and externally applied loads resulting from velocity-dependent force fields. In both cases it is shown that the model can achieve close correspondence to empirical data using a simple linear adaptation procedure. An important feature of the model is that it achieves compensation for loads during movement without the need for either coordinate transformations between positional error and associated corrective forces, or inverse dynamics calculations.

Towards the simplest hydrodynamic lattice-gas model.

PubMed

Boghosian, Bruce M; Love, Peter J; Meyer, David A

2002-03-15

It has been known since 1986 that it is possible to construct simple lattice-gas cellular automata whose hydrodynamics are governed by the Navier-Stokes equations in two dimensions. The simplest such model heretofore known has six bits of state per site on a triangular lattice. In this work, we demonstrate that it is possible to construct a model with only five bits of state per site on a Kagome lattice. Moreover, the model has a simple, deterministic set of collision rules and is easily implemented on a computer. In this work, we derive the equilibrium distribution function for this lattice-gas automaton and carry out the Chapman-Enskog analysis to determine the form of the Navier-Stokes equations.

The ideas behind self-consistent expansion

NASA Astrophysics Data System (ADS)

Schwartz, Moshe; Katzav, Eytan

2008-04-01

In recent years we have witnessed a growing interest in various non-equilibrium systems described in terms of stochastic nonlinear field theories. In some of those systems, like KPZ and related models, the interesting behavior is in the strong coupling regime, which is inaccessible by traditional perturbative treatments such as dynamical renormalization group (DRG). A useful tool in the study of such systems is the self-consistent expansion (SCE), which might be said to generate its own 'small parameter'. The self-consistent expansion (SCE) has the advantage that its structure is just that of a regular expansion, the only difference is that the simple system around which the expansion is performed is adjustable. The purpose of this paper is to present the method in a simple and understandable way that hopefully will make it accessible to a wider public working on non-equilibrium statistical physics.

Radiation calculation in non-equilibrium shock layer

NASA Astrophysics Data System (ADS)

Dubois, Joanne

2005-05-01

The purpose of the work was to investigate confidence in radiation predictions on an entry probe body in high temperature conditions taking the Huygens probe as an example. Existing engineering flowfield codes for shock tube and blunt body simulations were used and updated when necessary to compute species molar fractions and flow field parameters. An interface to the PARADE radiation code allowed radiative emission estimates to the body surface to be made. A validation of the radiative models in equilibrium conditions was first made with published data and by comparison with shock tube test case data from the IUSTI TCM2 facility with Titan like atmosphere test gas. Further verifications were made in non-equilibrium with published computations. These comparisons were initially made using a Boltzmann assumption for the electronic states of CN. An attempt was also made to use pseudo species for the individual electronic states of CN. Assumptions made in this analysis are described and a further comparison with shock tube data undertaken. Several CN radiation datasets have been used, and while improvements to the modelling tools have been made, it seems that considerable uncertainty remains in the modelling of the non-equilibrium emission using simple engineering methods.

Application of a random walk model to geographic distributions of animal mitochondrial DNA variation.

PubMed

Neigel, J E; Avise, J C

1993-12-01

In rapidly evolving molecules, such as animal mitochondrial DNA, mutations that delineate specific lineages may not be dispersed at sufficient rates to attain an equilibrium between genetic drift and gene flow. Here we predict conditions that lead to nonequilibrium geographic distributions of mtDNA lineages, test the robustness of these predictions and examine mtDNA data sets for consistency with our model. Under a simple isolation by distance model, the variance of an mtDNA lineage's geographic distribution is expected be proportional to its age. Simulation results indicated that this relationship is fairly robust. Analysis of mtDNA data from natural populations revealed three qualitative distributional patterns: (1) significant departure of lineage structure from equilibrium geographic distributions, a pattern exhibited in three rodent species with limited dispersal; (2) nonsignificant departure from equilibrium expectations, exhibited by two avian and two marine fish species with potentials for relatively long-distance dispersal; and (3) a progression from nonequilibrium distributions for younger lineages to equilibrium distributions for older lineages, a condition displayed by one surveyed avian species. These results demonstrate the advantages of considering mutation and genealogy in the interpretation of mtDNA geographic variation.

A comparison of three algebraic stress closures for combustor flow calculations

NASA Technical Reports Server (NTRS)

Nikjooy, M.; So, R. M. C.; Hwang, B. C.

1985-01-01

A comparison is made of the performance of two locally nonequilibrium and one equilibrium algebraic stress closures in calculating combustor flows. Effects of four different pressure-strain models on these closure models are also analyzed. The results show that the pressure-strain models have a much greater influence on the calculated mean velocity and turbulence field than the algebraic stress closures, and that the best mean strain model for the pressure-strain terms is that proposed by Launder, Reece and Rodi (1975). However, the equilibrium algebraic stress closure with the Rotta return-to-isotropy model (1951) for the pressure-strain terms gives as good a correlation with measurements as when the Launder et al. mean strain model is included in the pressure-strain model. Finally, comparison of the calculations with the standard k-epsilon closure results show that the algebraic stress closures are better suited for simple turbulent flow calculations.

Birth and death of protein domains: A simple model of evolution explains power law behavior

PubMed Central

Karev, Georgy P; Wolf, Yuri I; Rzhetsky, Andrey Y; Berezovskaya, Faina S; Koonin, Eugene V

2002-01-01

Background Power distributions appear in numerous biological, physical and other contexts, which appear to be fundamentally different. In biology, power laws have been claimed to describe the distributions of the connections of enzymes and metabolites in metabolic networks, the number of interactions partners of a given protein, the number of members in paralogous families, and other quantities. In network analysis, power laws imply evolution of the network with preferential attachment, i.e. a greater likelihood of nodes being added to pre-existing hubs. Exploration of different types of evolutionary models in an attempt to determine which of them lead to power law distributions has the potential of revealing non-trivial aspects of genome evolution. Results A simple model of evolution of the domain composition of proteomes was developed, with the following elementary processes: i) domain birth (duplication with divergence), ii) death (inactivation and/or deletion), and iii) innovation (emergence from non-coding or non-globular sequences or acquisition via horizontal gene transfer). This formalism can be described as a birth, death and innovation model (BDIM). The formulas for equilibrium frequencies of domain families of different size and the total number of families at equilibrium are derived for a general BDIM. All asymptotics of equilibrium frequencies of domain families possible for the given type of models are found and their appearance depending on model parameters is investigated. It is proved that the power law asymptotics appears if, and only if, the model is balanced, i.e. domain duplication and deletion rates are asymptotically equal up to the second order. It is further proved that any power asymptotic with the degree not equal to -1 can appear only if the hypothesis of independence of the duplication/deletion rates on the size of a domain family is rejected. Specific cases of BDIMs, namely simple, linear, polynomial and rational models, are considered in details and the distributions of the equilibrium frequencies of domain families of different size are determined for each case. We apply the BDIM formalism to the analysis of the domain family size distributions in prokaryotic and eukaryotic proteomes and show an excellent fit between these empirical data and a particular form of the model, the second-order balanced linear BDIM. Calculation of the parameters of these models suggests surprisingly high innovation rates, comparable to the total domain birth (duplication) and elimination rates, particularly for prokaryotic genomes. Conclusions We show that a straightforward model of genome evolution, which does not explicitly include selection, is sufficient to explain the observed distributions of domain family sizes, in which power laws appear as asymptotic. However, for the model to be compatible with the data, there has to be a precise balance between domain birth, death and innovation rates, and this is likely to be maintained by selection. The developed approach is oriented at a mathematical description of evolution of domain composition of proteomes, but a simple reformulation could be applied to models of other evolving networks with preferential attachment. PMID:12379152

Birth and death of protein domains: a simple model of evolution explains power law behavior.

PubMed

Karev, Georgy P; Wolf, Yuri I; Rzhetsky, Andrey Y; Berezovskaya, Faina S; Koonin, Eugene V

2002-10-14

Power distributions appear in numerous biological, physical and other contexts, which appear to be fundamentally different. In biology, power laws have been claimed to describe the distributions of the connections of enzymes and metabolites in metabolic networks, the number of interactions partners of a given protein, the number of members in paralogous families, and other quantities. In network analysis, power laws imply evolution of the network with preferential attachment, i.e. a greater likelihood of nodes being added to pre-existing hubs. Exploration of different types of evolutionary models in an attempt to determine which of them lead to power law distributions has the potential of revealing non-trivial aspects of genome evolution. A simple model of evolution of the domain composition of proteomes was developed, with the following elementary processes: i) domain birth (duplication with divergence), ii) death (inactivation and/or deletion), and iii) innovation (emergence from non-coding or non-globular sequences or acquisition via horizontal gene transfer). This formalism can be described as a birth, death and innovation model (BDIM). The formulas for equilibrium frequencies of domain families of different size and the total number of families at equilibrium are derived for a general BDIM. All asymptotics of equilibrium frequencies of domain families possible for the given type of models are found and their appearance depending on model parameters is investigated. It is proved that the power law asymptotics appears if, and only if, the model is balanced, i.e. domain duplication and deletion rates are asymptotically equal up to the second order. It is further proved that any power asymptotic with the degree not equal to -1 can appear only if the hypothesis of independence of the duplication/deletion rates on the size of a domain family is rejected. Specific cases of BDIMs, namely simple, linear, polynomial and rational models, are considered in details and the distributions of the equilibrium frequencies of domain families of different size are determined for each case. We apply the BDIM formalism to the analysis of the domain family size distributions in prokaryotic and eukaryotic proteomes and show an excellent fit between these empirical data and a particular form of the model, the second-order balanced linear BDIM. Calculation of the parameters of these models suggests surprisingly high innovation rates, comparable to the total domain birth (duplication) and elimination rates, particularly for prokaryotic genomes. We show that a straightforward model of genome evolution, which does not explicitly include selection, is sufficient to explain the observed distributions of domain family sizes, in which power laws appear as asymptotic. However, for the model to be compatible with the data, there has to be a precise balance between domain birth, death and innovation rates, and this is likely to be maintained by selection. The developed approach is oriented at a mathematical description of evolution of domain composition of proteomes, but a simple reformulation could be applied to models of other evolving networks with preferential attachment.

Applying the concept of ecohydrological equilibrium to predict steady-state leaf area index for Australian ecosystems

NASA Astrophysics Data System (ADS)

Yang, J.; Medlyn, B.; De Kauwe, M. G.; Duursma, R.

2017-12-01

Leaf Area Index (LAI) is a key variable in modelling terrestrial vegetation, because it has a major impact on carbon, water and energy fluxes. However, LAI is difficult to predict: several recent intercomparisons have shown that modelled LAI differs significantly among models, and between models and satellite-derived estimates. Empirical studies show that long-term mean LAI is strongly related to mean annual precipitation. This observation is predicted by the theory of ecohydrological equilibrium, which provides a promising alternative means to predict steady-state LAI. We implemented this theory in a simple optimisation model. We hypothesized that, when water availability is limited, plants should adjust long-term LAI and stomatal behavior (g1) to maximize net canopy carbon export, under the constraint that canopy transpiration is a fixed fraction of total precipitation. We evaluated the predicted LAI (Lopt) for Australia against ground-based observations of LAI at 135 sites, and continental-scale satellite-derived estimates. For the site-level data, the RMSE of predicted Lopt was 0.14 m2 m-2, which was similar to the RMSE of a comparison of the data against nine-year mean satellite-derived LAI at those sites. Continentally, Lopt had a R2 of over 70% when compared to satellite-derived LAI, which is comparable to the R2 obtained when different satellite products are compared against each other. The predicted response of Lopt to the increase in atmospheric CO2 over the last 30 years also agreed with the estimate based on satellite-derivatives. Our results indicate that long-term equilibrium LAI can be successfully predicted from a simple application of ecohydrological theory. We suggest that this theory could be usefully incorporated into terrestrial vegetation models to improve their predictions of LAI.

A Linear City Model with Asymmetric Consumer Distribution

PubMed Central

Azar, Ofer H.

2015-01-01

The article analyzes a linear-city model where the consumer distribution can be asymmetric, which is important because in real markets this distribution is often asymmetric. The model yields equilibrium price differences, even though the firms’ costs are equal and their locations are symmetric (at the two endpoints of the city). The equilibrium price difference is proportional to the transportation cost parameter and does not depend on the good's cost. The firms' markups are also proportional to the transportation cost. The two firms’ prices will be equal in equilibrium if and only if half of the consumers are located to the left of the city’s midpoint, even if other characteristics of the consumer distribution are highly asymmetric. An extension analyzes what happens when the firms have different costs and how the two sources of asymmetry – the consumer distribution and the cost per unit – interact together. The model can be useful as a tool for further development by other researchers interested in applying this simple yet flexible framework for the analysis of various topics. PMID:26034984

A Heuristic Approach to Examining Volatile Equilibrium at Titan's Surface

NASA Technical Reports Server (NTRS)

Samuelson, Robert E.

1999-01-01

R. D. Lorenz, J. I. Lunine, and C. P. McKay have shown in a manuscript accepted for publication that, for a given ethane abundance and surface temperature, the nitrogen and methane abundances in Titan's atmosphere can be calculated, yielding a surface pressure that can be compared with the observed value. This is potentially a very valuable tool for examining the evolution of Titan's climatology. Its validity does depend on two important assumptions, however: 1) that the atmosphere of Titan is in global radiative equilibrium, and 2) that volatiles present are in vapor equilibrium with the surface. The former assumption has been shown to be likely, but the latter has not. Water vapor in the Earth's atmosphere, in fact, is generally not very close to equilibrium in a global sense. In the present work a heuristic approach is used to examine the likelihood that methane vapor is in equilibrium with Titan's surface. Plausible climate scenerios are examined that are consistent with methane vapor abundances derived from Voyager IRIS data. Simple precipitation and surface diffusion models are incorporated into the analysis. It is tentatively inferred that methane may be in surface equilibrium near the poles, but that equilibrium at low latitudes is more difficult to establish.

Modeling non-equilibrium mass transport in biologically reactive porous media

NASA Astrophysics Data System (ADS)

Davit, Yohan; Debenest, Gérald; Wood, Brian D.; Quintard, Michel

2010-09-01

We develop a one-equation non-equilibrium model to describe the Darcy-scale transport of a solute undergoing biodegradation in porous media. Most of the mathematical models that describe the macroscale transport in such systems have been developed intuitively on the basis of simple conceptual schemes. There are two problems with such a heuristic analysis. First, it is unclear how much information these models are able to capture; that is, it is not clear what the model's domain of validity is. Second, there is no obvious connection between the macroscale effective parameters and the microscopic processes and parameters. As an alternative, a number of upscaling techniques have been developed to derive the appropriate macroscale equations that are used to describe mass transport and reactions in multiphase media. These approaches have been adapted to the problem of biodegradation in porous media with biofilms, but most of the work has focused on systems that are restricted to small concentration gradients at the microscale. This assumption, referred to as the local mass equilibrium approximation, generally has constraints that are overly restrictive. In this article, we devise a model that does not require the assumption of local mass equilibrium to be valid. In this approach, one instead requires only that, at sufficiently long times, anomalous behaviors of the third and higher spatial moments can be neglected; this, in turn, implies that the macroscopic model is well represented by a convection-dispersion-reaction type equation. This strategy is very much in the spirit of the developments for Taylor dispersion presented by Aris (1956). On the basis of our numerical results, we carefully describe the domain of validity of the model and show that the time-asymptotic constraint may be adhered to even for systems that are not at local mass equilibrium.

A probable probability distribution of a series nonequilibrium states in a simple system out of equilibrium

NASA Astrophysics Data System (ADS)

Gao, Haixia; Li, Ting; Xiao, Changming

2016-05-01

When a simple system is in its nonequilibrium state, it will shift to its equilibrium state. Obviously, in this process, there are a series of nonequilibrium states. With the assistance of Bayesian statistics and hyperensemble, a probable probability distribution of these nonequilibrium states can be determined by maximizing the hyperensemble entropy. It is known that the largest probability is the equilibrium state, and the far a nonequilibrium state is away from the equilibrium one, the smaller the probability will be, and the same conclusion can also be obtained in the multi-state space. Furthermore, if the probability stands for the relative time the corresponding nonequilibrium state can stay, then the velocity of a nonequilibrium state returning back to its equilibrium can also be determined through the reciprocal of the derivative of this probability. It tells us that the far away the state from the equilibrium is, the faster the returning velocity will be; if the system is near to its equilibrium state, the velocity will tend to be smaller and smaller, and finally tends to 0 when it gets the equilibrium state.

The effects of mixotrophy on the stability and dynamics of a simple planktonic food web

USGS Publications Warehouse

Jost, Christian; Lawrence, Cathryn A.; Campolongo, Francesca; Wouter, van de Bund; Hill, Sheryl; DeAngelis, Donald L.

2004-01-01

Recognition of the microbial loop as an important part of aquatic ecosystems disrupted the notion of simple linear food chains. However, current research suggests that even the microbial loop paradigm is a gross simplification of microbial interactions due to the presence of mixotrophs—organisms that both photosynthesize and graze. We present a simple food web model with four trophic species, three of them arranged in a food chain (nutrients–autotrophs–herbivores) and the fourth as a mixotroph with links to both the nutrients and the autotrophs. This model is used to study the general implications of inclusion of the mixotrophic link in microbial food webs and the specific predictions for a parameterization that describes open ocean mixed layer plankton dynamics. The analysis indicates that the system parameters reside in a region of the parameter space where the dynamics converge to a stable equilibrium rather than displaying periodic or chaotic solutions. However, convergence requires weeks to months, suggesting that the system would never reach equilibrium in the ocean due to alteration of the physical forcing regime. Most importantly, the mixotrophic grazing link seems to stabilize the system in this region of the parameter space, particularly when nutrient recycling feedback loops are included.

A Simple Climate Model Program for High School Education

NASA Astrophysics Data System (ADS)

Dommenget, D.

2012-04-01

The future climate change projections of the IPCC AR4 are based on GCM simulations, which give a distinct global warming pattern, with an arctic winter amplification, an equilibrium land sea contrast and an inter-hemispheric warming gradient. While these simulations are the most important tool of the IPCC predictions, the conceptual understanding of these predicted structures of climate change are very difficult to reach if only based on these highly complex GCM simulations and they are not accessible for ordinary people. In this study presented here we will introduce a very simple gridded globally resolved energy balance model based on strongly simplified physical processes, which is capable of simulating the main characteristics of global warming. The model shall give a bridge between the 1-dimensional energy balance models and the fully coupled 4-dimensional complex GCMs. It runs on standard PC computers computing globally resolved climate simulation with 2yrs per second or 100,000yrs per day. The program can compute typical global warming scenarios in a few minutes on a standard PC. The computer code is only 730 line long with very simple formulations that high school students should be able to understand. The simple model's climate sensitivity and the spatial structure of the warming pattern is within the uncertainties of the IPCC AR4 models simulations. It is capable of simulating the arctic winter amplification, the equilibrium land sea contrast and the inter-hemispheric warming gradient with good agreement to the IPCC AR4 models in amplitude and structure. The program can be used to do sensitivity studies in which students can change something (e.g. reduce the solar radiation, take away the clouds or make snow black) and see how it effects the climate or the climate response to changes in greenhouse gases. This program is available for every one and could be the basis for high school education. Partners for a high school project are wanted!

Double simple-harmonic-oscillator formulation of the thermal equilibrium of a fluid interacting with a coherent source of phonons

NASA Technical Reports Server (NTRS)

Defacio, B.; Vannevel, Alan; Brander, O.

1993-01-01

A formulation is given for a collection of phonons (sound) in a fluid at a non-zero temperature which uses the simple harmonic oscillator twice; one to give a stochastic thermal 'noise' process and the other which generates a coherent Glauber state of phonons. Simple thermodynamic observables are calculated and the acoustic two point function, 'contrast' is presented. The role of 'coherence' in an equilibrium system is clarified by these results and the simple harmonic oscillator is a key structure in both the formulation and the calculations.

Dynamic self-assembly of charged colloidal strings and walls in simple fluid flows.

PubMed

Abe, Yu; Zhang, Bo; Gordillo, Leonardo; Karim, Alireza Mohammad; Francis, Lorraine F; Cheng, Xiang

2017-02-22

Colloidal particles can self-assemble into various ordered structures in fluid flows that have potential applications in biomedicine, materials synthesis and encryption. These dynamic processes are also of fundamental interest for probing the general principles of self-assembly under non-equilibrium conditions. Here, we report a simple microfluidic experiment, where charged colloidal particles self-assemble into flow-aligned 1D strings with regular particle spacing near a solid boundary. Using high-speed confocal microscopy, we systematically investigate the influence of flow rates, electrostatics and particle polydispersity on the observed string structures. By studying the detailed dynamics of stable flow-driven particle pairs, we quantitatively characterize interparticle interactions. Based on the results, we construct a simple model that explains the intriguing non-equilibrium self-assembly process. Our study shows that the colloidal strings arise from a delicate balance between attractive hydrodynamic coupling and repulsive electrostatic interaction between particles. Finally, we demonstrate that, with the assistance of transverse electric fields, a similar mechanism also leads to the formation of 2D colloidal walls.

Possible dynamical explanations for Paltridge's principle of maximum entropy production

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

Virgo, Nathaniel, E-mail: nathanielvirgo@gmail.com; Ikegami, Takashi, E-mail: nathanielvirgo@gmail.com

2014-12-05

Throughout the history of non-equilibrium thermodynamics a number of theories have been proposed in which complex, far from equilibrium flow systems are hypothesised to reach a steady state that maximises some quantity. Perhaps the most celebrated is Paltridge's principle of maximum entropy production for the horizontal heat flux in Earth's atmosphere, for which there is some empirical support. There have been a number of attempts to derive such a principle from maximum entropy considerations. However, we currently lack a more mechanistic explanation of how any particular system might self-organise into a state that maximises some quantity. This is in contrastmore » to equilibrium thermodynamics, in which models such as the Ising model have been a great help in understanding the relationship between the predictions of MaxEnt and the dynamics of physical systems. In this paper we show that, unlike in the equilibrium case, Paltridge-type maximisation in non-equilibrium systems cannot be achieved by a simple dynamical feedback mechanism. Nevertheless, we propose several possible mechanisms by which maximisation could occur. Showing that these occur in any real system is a task for future work. The possibilities presented here may not be the only ones. We hope that by presenting them we can provoke further discussion about the possible dynamical mechanisms behind extremum principles for non-equilibrium systems, and their relationship to predictions obtained through MaxEnt.« less

The Abundance of Molecular Hydrogen and Its Correlation with Midplane Pressure in Galaxies: Non-equilibrium, Turbulent, Chemical Models

NASA Astrophysics Data System (ADS)

Mac Low, Mordecai-Mark; Glover, Simon C. O.

2012-02-01

Observations of spiral galaxies show a strong linear correlation between the ratio of molecular to atomic hydrogen surface density R mol and midplane pressure. To explain this, we simulate three-dimensional, magnetized turbulence, including simplified treatments of non-equilibrium chemistry and the propagation of dissociating radiation, to follow the formation of H2 from cold atomic gas. The formation timescale for H2 is sufficiently long that equilibrium is not reached within the 20-30 Myr lifetimes of molecular clouds. The equilibrium balance between radiative dissociation and H2 formation on dust grains fails to predict the time-dependent molecular fractions we find. A simple, time-dependent model of H2 formation can reproduce the gross behavior, although turbulent density perturbations increase molecular fractions by a factor of few above it. In contradiction to equilibrium models, radiative dissociation of molecules plays little role in our model for diffuse radiation fields with strengths less than 10 times that of the solar neighborhood, because of the effective self-shielding of H2. The observed correlation of R mol with pressure corresponds to a correlation with local gas density if the effective temperature in the cold neutral medium of galactic disks is roughly constant. We indeed find such a correlation of R mol with density. If we examine the value of R mol in our local models after a free-fall time at their average density, as expected for models of molecular cloud formation by large-scale gravitational instability, our models reproduce the observed correlation over more than an order-of-magnitude range in density.

Surface hopping with a manifold of electronic states. II. Application to the many-body Anderson-Holstein model

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

Dou, Wenjie; Subotnik, Joseph E.; Nitzan, Abraham

We investigate a simple surface hopping (SH) approach for modeling a single impurity level coupled to a single phonon and an electronic (metal) bath (i.e., the Anderson-Holstein model). The phonon degree of freedom is treated classically with motion along–and hops between–diabatic potential energy surfaces. The hopping rate is determined by the dynamics of the electronic bath (which are treated implicitly). For the case of one electronic bath, in the limit of small coupling to the bath, SH recovers phonon relaxation to thermal equilibrium and yields the correct impurity electron population (as compared with numerical renormalization group). For the case ofmore » out of equilibrium dynamics, SH current-voltage (I-V) curve is compared with the quantum master equation (QME) over a range of parameters, spanning the quantum region to the classical region. In the limit of large temperature, SH and QME agree. Furthermore, we can show that, in the limit of low temperature, the QME agrees with real-time path integral calculations. As such, the simple procedure described here should be useful in many other contexts.« less

Good-enough linguistic representations and online cognitive equilibrium in language processing.

PubMed

Karimi, Hossein; Ferreira, Fernanda

2016-01-01

We review previous research showing that representations formed during language processing are sometimes just "good enough" for the task at hand and propose the "online cognitive equilibrium" hypothesis as the driving force behind the formation of good-enough representations in language processing. Based on this view, we assume that the language comprehension system by default prefers to achieve as early as possible and remain as long as possible in a state of cognitive equilibrium where linguistic representations are successfully incorporated with existing knowledge structures (i.e., schemata) so that a meaningful and coherent overall representation is formed, and uncertainty is resolved or at least minimized. We also argue that the online equilibrium hypothesis is consistent with current theories of language processing, which maintain that linguistic representations are formed through a complex interplay between simple heuristics and deep syntactic algorithms and also theories that hold that linguistic representations are often incomplete and lacking in detail. We also propose a model of language processing that makes use of both heuristic and algorithmic processing, is sensitive to online cognitive equilibrium, and, we argue, is capable of explaining the formation of underspecified representations. We review previous findings providing evidence for underspecification in relation to this hypothesis and the associated language processing model and argue that most of these findings are compatible with them.

A Simple System for Observing Dynamic Phase Equilibrium via an Inquiry-Based Laboratory or Demonstration

ERIC Educational Resources Information Center

Cloonan, Carrie A.; Andrew, Julie A.; Nichol, Carolyn A.; Hutchinson, John S.

2011-01-01

This article describes an activity that can be used as an inquiry-based laboratory or demonstration for either high school or undergraduate chemistry students to provide a basis for understanding both vapor pressure and the concept of dynamic phase equilibrium. The activity includes a simple setup to create a closed system of only water liquid and…

Machine learning predictions of molecular properties: Accurate many-body potentials and nonlocality in chemical space

DOE PAGES

Hansen, Katja; Biegler, Franziska; Ramakrishnan, Raghunathan; ...

2015-06-04

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstratemore » prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. The same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies.« less

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space

PubMed Central

2015-01-01

Simultaneously accurate and efficient prediction of molecular properties throughout chemical compound space is a critical ingredient toward rational compound design in chemical and pharmaceutical industries. Aiming toward this goal, we develop and apply a systematic hierarchy of efficient empirical methods to estimate atomization and total energies of molecules. These methods range from a simple sum over atoms, to addition of bond energies, to pairwise interatomic force fields, reaching to the more sophisticated machine learning approaches that are capable of describing collective interactions between many atoms or bonds. In the case of equilibrium molecular geometries, even simple pairwise force fields demonstrate prediction accuracy comparable to benchmark energies calculated using density functional theory with hybrid exchange-correlation functionals; however, accounting for the collective many-body interactions proves to be essential for approaching the “holy grail” of chemical accuracy of 1 kcal/mol for both equilibrium and out-of-equilibrium geometries. This remarkable accuracy is achieved by a vectorized representation of molecules (so-called Bag of Bonds model) that exhibits strong nonlocality in chemical space. In addition, the same representation allows us to predict accurate electronic properties of molecules, such as their polarizability and molecular frontier orbital energies. PMID:26113956

A study of some non-equilibrium driven models and their contribution to the understanding of molecular motors

NASA Astrophysics Data System (ADS)

Mazilu, Irina; Gonzalez, Joshua

2008-03-01

From the point of view of a physicist, a bio-molecular motor represents an interesting non-equilibrium system and it is directly amenable to an analysis using standard methods of non-equilibrium statistical physics. We conduct a rigorous Monte Carlo study of three different driven lattice gas models that retain the basic behavior of three types of cytoskeletal molecular motors. Our models incorporate novel features such as realistic dynamics rules and complex motor-motor interactions. We are interested to have a deeper understanding of how various parameters influence the macroscopic behavior of these systems, what is the density profile and if the system undergoes a phase transition. On the analytical front, we computed the steady-state probability distributions exactly for the one of the models using the matrix method that was established in 1993 by B. Derrida et al. We also explored the possibilities offered by the ``Bethe ansatz'' method by mapping some well studied spin models into asymmetric simple exclusion models (already analyzed using computer simulations), and to use the results obtained for the spin models in finding an exact solution for our problem. We have exhaustive computational studies of the kinesin and dynein molecular motor models that prove to be very useful in checking our analytical work.

The Parent Magmas of the Cumulate Eucrites: A Mass Balance Approach

NASA Technical Reports Server (NTRS)

Treiman, Allan H.

1996-01-01

The cumulate eucrite meteorites are gabbros that are related to the eucrite basalt meteorites. The eucrite basalts are relatively primitive (nearly flat REE patterns with La approx. 8-30 x CI), but the parent magmas of the cumulate eucrites have been inferred as extremely evolved (La to greater than 100 x CI). This inference has been based on mineral/magma partitioning, and on mass balance considering the cumulate eucrites as adcumulates of plagioclase + pigeonite only; both approaches have been criticized as inappropriate. Here, mass balance including magma + equilibrium pigeonite + equilibrium plagiociase is used to test a simple model for the cumulate eucrites: that they formed from known eucritic magma types, that they consisted only of magma + crystals in chemical equilibrium with the magma, and that they were closed to chemical exchange after the accumulation of crystals. This model is tested for major and Rare Earth Elements (REE). The cumulate eucrites Serra de Mage and Moore County are consistent, in both REE and major elements, with formation by this simple model from a eucrite magma with a composition similar to the Nuevo Laredo meteorite: Serra de Mage as 14% magma, 47.5% pigeonite, and 38.5% plagioclase; Moore County as 35% magma, 37.5% pigeonite, and 27.5% plagioclase. These results are insensitive to the choice of mineral/magma partition coefficients. Results for the Moama cumulate eucrite are strongly dependent on choice of partition coefficients; for one reasonable choice, Moama's composition can be modeled as 4% Nuevo Laredo magma, 60% pigeonite, and 36% plagioclase. Selection of parent magma composition relies heavily on major elements; the REE cannot uniquely indicate a parent magma among the eucrite basalts. The major element composition of Y-791195 can be fit adequately as a simple cumulate from any basaltic eucrite composition. However, Y-791195 has LREE abundances and La/Lu too low to be accommodated within the model using any basaltic eucrite composition and any reasonable partition coefficients. Postcumulus loss of incompatible elements seems possible. It is intriguing that Serra de Mage, Moore County, and Moama are consistent with the same parental magma; could they be from the same igneous body on the eucrite parent asteroid (4 Vesta)?

Metastability in the Spin-1 Blume-Emery-Griffiths Model within Constant Coupling Approximation

NASA Astrophysics Data System (ADS)

Ekiz, C.

2017-02-01

In this paper, the equilibrium properties of spin-1 Blume-Emery-Griffiths model are studied by using constant-coupling approximation. The dipolar and quadrupolar order parameters, the stable, metastable and unstable states and free energy of the model are investigated. The states are defined in terms of local minima of the free energy of system. The numerical calculations are presented for several values of exchange interactions on the simple cubic lattice with q = 6.

Game-Theoretic Models of Information Overload in Social Networks

NASA Astrophysics Data System (ADS)

Borgs, Christian; Chayes, Jennifer; Karrer, Brian; Meeder, Brendan; Ravi, R.; Reagans, Ray; Sayedi, Amin

We study the effect of information overload on user engagement in an asymmetric social network like Twitter. We introduce simple game-theoretic models that capture rate competition between celebrities producing updates in such networks where users non-strategically choose a subset of celebrities to follow based on the utility derived from high quality updates as well as disutility derived from having to wade through too many updates. Our two variants model the two behaviors of users dropping some potential connections (followership model) or leaving the network altogether (engagement model). We show that under a simple formulation of celebrity rate competition, there is no pure strategy Nash equilibrium under the first model. We then identify special cases in both models when pure rate equilibria exist for the celebrities: For the followership model, we show existence of a pure rate equilibrium when there is a global ranking of the celebrities in terms of the quality of their updates to users. This result also generalizes to the case when there is a partial order consistent with all the linear orders of the celebrities based on their qualities to the users. Furthermore, these equilibria can be computed in polynomial time. For the engagement model, pure rate equilibria exist when all users are interested in the same number of celebrities, or when they are interested in at most two. Finally, we also give a finite though inefficient procedure to determine if pure equilibria exist in the general case of the followership model.

Potential-based dynamical reweighting for Markov state models of protein dynamics.

PubMed

Weber, Jeffrey K; Pande, Vijay S

2015-06-09

As simulators attempt to replicate the dynamics of large cellular components in silico, problems related to sampling slow, glassy degrees of freedom in molecular systems will be amplified manyfold. It is tempting to augment simulation techniques with external biases to overcome such barriers with ease; biased simulations, however, offer little utility unless equilibrium properties of interest (both kinetic and thermodynamic) can be recovered from the data generated. In this Article, we present a general scheme that harnesses the power of Markov state models (MSMs) to extract equilibrium kinetic properties from molecular dynamics trajectories collected on biased potential energy surfaces. We first validate our reweighting protocol on a simple two-well potential, and we proceed to test our method on potential-biased simulations of the Trp-cage miniprotein. In both cases, we find that equilibrium populations, time scales, and dynamical processes are reliably reproduced as compared to gold standard, unbiased data sets. We go on to discuss the limitations of our dynamical reweighting approach, and we suggest auspicious target systems for further application.

Study of clathrate hydrates via equilibrium molecular-dynamics simulation employing polarisable and non-polarisable, rigid and flexible water models

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

Burnham, Christian J., E-mail: christian.burnham@ucd.ie, E-mail: niall.english@ucd.ie; English, Niall J., E-mail: christian.burnham@ucd.ie, E-mail: niall.english@ucd.ie

Equilibrium molecular-dynamics (MD) simulations have been performed on metastable sI and sII polymorphs of empty hydrate lattices, in addition to liquid water and ice Ih. The non-polarisable TIP4P-2005, simple point charge model (SPC), and polarisable Thole-type models (TTM): TTM2, TTM3, and TTM4 water models were used in order to survey the differences between models and to see what differences can be expected when polarisability is incorporated. Rigid and flexible variants were used of each model to gauge the effects of flexibility. Power spectra are calculated and compared to density-of-states spectra inferred from inelastic neutron scattering (INS) measurements. Thermodynamic properties weremore » also calculated, as well as molecular-dipole distributions. It was concluded that TTM models offer optimal fidelity vis-à-vis INS spectra, together with thermodynamic properties, with the flexible TTM2 model offering optimal placement of vibrational modes.« less

Is the Reaction Equilibrium Composition in Non-ideal Mixtures Uniquely Determined by the Initial Composition?

NASA Astrophysics Data System (ADS)

Sefcik, Jan

1998-05-01

Reaction equilibrium can be mathematically described by the equilibrium equation and the reaction equilibrium composition can be calculated by solving this equation. It can be proved by non-elementary thermodynamic arguments that for a generic system with given initial composition, temperature and pressure there is a unique stable equilibrium state corresponding to the global minimum of the Gibbs free energy function. However, when the concept of equilibrium is introduced in undergraduate chemistry and chemical engineering courses, such arguments are generally not accessible. When there is a single reaction equilibrium among mixture components and the components form an ideal mixture, it has been demonstrated by a simple, elegant mathematical argument that there is a unique composition satisfying the equilibrium equation. It has been also suggested that this particular argument extends to non-ideal mixtures by simply incorporating activity coefficients. We show that the argument extension to non-ideal systems is not generally valid. Increasing non-ideality can result in non-monotonicity of the function crucial for the simple uniqueness argument, and only later it leads to non-uniqueness and hence phase separation. The main feature responsible for this is a composition dependence of activity coefficients in non-ideal mixtures.

The equilibrium point hypothesis and its application to speech motor control.

PubMed

Perrier, P; Ostry, D J; Laboissière, R

1996-04-01

In this paper, we address a number of issues in speech research in the context of the equilibrium point hypothesis of motor control. The hypothesis suggests that movements arise from shifts in the equilibrium position of the limb or the speech articulator. The equilibrium is a consequence of the interaction of central neural commands, reflex mechanisms, muscle properties, and external loads, but it is under the control of central neural commands. These commands act to shift the equilibrium via centrally specified signals acting at the level of the motoneurone (MN) pool. In the context of a model of sagittal plane jaw and hyoid motion based on the lambda version of the equilibrium point hypothesis, we consider the implications of this hypothesis for the notion of articulatory targets. We suggest that simple linear control signals may underlie smooth articulatory trajectories. We explore as well the phenomenon of intraarticulator coarticulation in jaw movement. We suggest that even when no account is taken of upcoming context, that apparent anticipatory changes in movement amplitude and duration may arise due to dynamics. We also present a number of simulations that show in different ways how variability in measured kinematics can arise in spite of constant magnitude speech control signals.

A simple approximation of moments of the quasi-equilibrium distribution of an extended stochastic theta-logistic model with non-integer powers.

PubMed

Bhowmick, Amiya Ranjan; Bandyopadhyay, Subhadip; Rana, Sourav; Bhattacharya, Sabyasachi

2016-01-01

The stochastic versions of the logistic and extended logistic growth models are applied successfully to explain many real-life population dynamics and share a central body of literature in stochastic modeling of ecological systems. To understand the randomness in the population dynamics of the underlying processes completely, it is important to have a clear idea about the quasi-equilibrium distribution and its moments. Bartlett et al. (1960) took a pioneering attempt for estimating the moments of the quasi-equilibrium distribution of the stochastic logistic model. Matis and Kiffe (1996) obtain a set of more accurate and elegant approximations for the mean, variance and skewness of the quasi-equilibrium distribution of the same model using cumulant truncation method. The method is extended for stochastic power law logistic family by the same and several other authors (Nasell, 2003; Singh and Hespanha, 2007). Cumulant truncation and some alternative methods e.g. saddle point approximation, derivative matching approach can be applied if the powers involved in the extended logistic set up are integers, although plenty of evidence is available for non-integer powers in many practical situations (Sibly et al., 2005). In this paper, we develop a set of new approximations for mean, variance and skewness of the quasi-equilibrium distribution under more general family of growth curves, which is applicable for both integer and non-integer powers. The deterministic counterpart of this family of models captures both monotonic and non-monotonic behavior of the per capita growth rate, of which theta-logistic is a special case. The approximations accurately estimate the first three order moments of the quasi-equilibrium distribution. The proposed method is illustrated with simulated data and real data from global population dynamics database. Copyright © 2015 Elsevier Inc. All rights reserved.

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

Incorporation of the equilibrium temperature approach in a Soil and Water Assessment Tool hydroclimatological stream temperature model

NASA Astrophysics Data System (ADS)

Du, Xinzhong; Shrestha, Narayan Kumar; Ficklin, Darren L.; Wang, Junye

2018-04-01

Stream temperature is an important indicator for biodiversity and sustainability in aquatic ecosystems. The stream temperature model currently in the Soil and Water Assessment Tool (SWAT) only considers the impact of air temperature on stream temperature, while the hydroclimatological stream temperature model developed within the SWAT model considers hydrology and the impact of air temperature in simulating the water-air heat transfer process. In this study, we modified the hydroclimatological model by including the equilibrium temperature approach to model heat transfer processes at the water-air interface, which reflects the influences of air temperature, solar radiation, wind speed and streamflow conditions on the heat transfer process. The thermal capacity of the streamflow is modeled by the variation of the stream water depth. An advantage of this equilibrium temperature model is the simple parameterization, with only two parameters added to model the heat transfer processes. The equilibrium temperature model proposed in this study is applied and tested in the Athabasca River basin (ARB) in Alberta, Canada. The model is calibrated and validated at five stations throughout different parts of the ARB, where close to monthly samplings of stream temperatures are available. The results indicate that the equilibrium temperature model proposed in this study provided better and more consistent performances for the different regions of the ARB with the values of the Nash-Sutcliffe Efficiency coefficient (NSE) greater than those of the original SWAT model and the hydroclimatological model. To test the model performance for different hydrological and environmental conditions, the equilibrium temperature model was also applied to the North Fork Tolt River Watershed in Washington, United States. The results indicate a reasonable simulation of stream temperature using the model proposed in this study, with minimum relative error values compared to the other two models. However, the NSE values were lower than those of the hydroclimatological model, indicating that more model verification needs to be done. The equilibrium temperature model uses existing SWAT meteorological data as input, can be calibrated using fewer parameters and less effort and has an overall better performance in stream temperature simulation. Thus, it can be used as an effective tool for predicting the changes in stream temperature regimes under varying hydrological and meteorological conditions. In addition, the impact of the stream temperature simulations on chemical reaction rates and concentrations was tested. The results indicate that the improved performance of the stream temperature simulation could significantly affect chemical reaction rates and the simulated concentrations, and the equilibrium temperature model could be a potential tool to model stream temperature in water quality simulations.

Spatial interactions in a modified Daisyworld model: Heat diffusivity and greenhouse effects

NASA Astrophysics Data System (ADS)

Alberti, T.; Primavera, L.; Vecchio, A.; Lepreti, F.; Carbone, V.

2015-11-01

In this work we investigate a modified version of the Daisyworld model, originally introduced by Lovelock and Watson to describe in a simple way the interactions between an Earth-like planet, its biosphere, and the incoming solar radiation. Here a spatial dependency on latitude is included, and both a variable heat diffusivity along latitudes and a simple greenhouse effect description are introduced in the model. We show that the spatial interactions between the variables of the system can locally stabilize the coexistence of the two vegetation types. The feedback on albedo is able to generate equilibrium solutions which can efficiently self-regulate the planet climate, even for values of the solar luminosity relatively far from the current Earth conditions.

Optical Measurements in Non-Equilibrium Plasmas and Flows

DTIC Science & Technology

2009-09-01

collision model, the exponent x is equal to 0.5, from simple kinetic theory. For most realistic inter-molecular potentials, the exponent x is in the range...Chemical Physics, Vol. 89, p. 5568 (1988). 9. Rosasco, G.J., Lempert, W., Hurst , W.S., and Fein, A., in “Spectral Line Shapes, Vol 2, Walter de Gruyter

Equilibrium Contact Angle and Adsorption Layer Properties with Surfactants.

PubMed

Thiele, Uwe; Snoeijer, Jacco H; Trinschek, Sarah; John, Karin

2018-06-19

The three-phase contact line of a droplet on a smooth surface can be characterized by the Young equation. It relates the interfacial energies to the macroscopic contact angle θ e . On the mesoscale, wettability is modeled by a film-height-dependent wetting energy f( h). Macro- and mesoscale descriptions are consistent if γ cos θ e = γ + f( h a ), where γ and h a are the liquid-gas interface energy and the thickness of the equilibrium liquid adsorption layer, respectively. Here, we derive a similar consistency condition for the case of a liquid covered by an insoluble surfactant. At equilibrium, the surfactant is spatially inhomogeneously distributed, implying a nontrivial dependence of θ e on surfactant concentration. We derive macroscopic and mesoscopic descriptions of a contact line at equilibrium and show that they are consistent only if a particular dependence of the wetting energy on the surfactant concentration is imposed. This is illustrated by a simple example of dilute surfactants, for which we show excellent agreement between theory and time-dependent numerical simulations.

Equilibrium population dynamics when mating is by mutual choice based on age.

PubMed

Alpern, Steve; Katrantzi, Ioanna; Ramsey, David

2014-06-01

We consider a steady state model of mutual mate choice in which an individual's mate preferences depend on his/her age, and the preferences are over the ages of prospective mates of the opposite sex. We present a discrete time (and age) model corresponding to successive mating seasons. Males are fertile for m periods (corresponding to 'age' i=1 to m) and females for n≤m periods (they have ages j=1 to n), which is all that distinguishes the sexes. Although we can deal with arbitrary preferences, we concentrate on a simple fertility model where the common utility to a male age i and female age j who mate is the number K=min(m-i+1,n-j+1) of future periods of joint fertility. The incoming sex ratio R of age 1 males to age 1 females is given exogenously. In each period individuals are randomly (non assortatively) matched and form a mated couple by mutual consent; otherwise they go into the next period unmated and older. We derive properties of equilibrium threshold acceptance strategies and establish the existence of time-invariant age distributions. Our methods determine the age distribution of couples at marriage (mating) and the population sex ratio (OSR) at equilibrium. Since this can be determined empirically in a population, our model can be used to rule out most systems of age preferences (those not consistent with the observed distribution). This extends earlier models of mutual choice with one dimensional types of Alpern and Reyniers [1999. Strategic mating with homotypic preferences. J. Theor. Biol. 198, 71-88; 2005. Strategic mating with common preferences. J. Theor. Biol. 237, 337-354] where individuals sought, respectively, individuals with similar or high types, but in those models an individual's type was fixed over time. Under the simple fertility model, at equilibrium the maximum age of an acceptable partner is increasing in the age of the searcher. Our results relate to discussions in the literature regarding optimal parental age differences, age-related mate preferences, and to mate choice in general. We believe our model will be used as a tool in future investigations in these areas. Copyright © 2013 Elsevier Inc. All rights reserved.

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.

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.

The state of clouds in a violent interstellar medium

NASA Astrophysics Data System (ADS)

Heathcote, S. R.; Brand, P. W. J. L.

1983-04-01

A highly approximate but simple model is developed which describes the interaction of a supernova blast wave with an interstellar cloud. The behavior of a cloud when exposed to conditions prevalent in a violent interstellar medium is examined using this model. Results show that after a cloud has been shocked it is rarely allowed sufficient time to return to pressure equilibrium with its surroundings before encountering a second shock. Thus, significant departures from pressure equilibrium are inevitable. It is determined that the disruption of a cloud by its passage through a blast wave is quite effective and the half life of clouds cannot greatly exceed the mean interval between shocks striking a given cloud. In addition, it is found that composite core-envelope clouds are not viable under typical conditions.

Wealth distribution of simple exchange models coupled with extremal dynamics

NASA Astrophysics Data System (ADS)

Bagatella-Flores, N.; Rodríguez-Achach, M.; Coronel-Brizio, H. F.; Hernández-Montoya, A. R.

2015-01-01

Punctuated Equilibrium (PE) states that after long periods of evolutionary quiescence, species evolution can take place in short time intervals, where sudden differentiation makes new species emerge and some species extinct. In this paper, we introduce and study the effect of punctuated equilibrium on two different asset exchange models: the yard sale model (YS, winner gets a random fraction of a poorer player's wealth) and the theft and fraud model (TF, winner gets a random fraction of the loser's wealth). The resulting wealth distribution is characterized using the Gini index. In order to do this, we consider PE as a perturbation with probability ρ of being applied. We compare the resulting values of the Gini index at different increasing values of ρ in both models. We found that in the case of the TF model, the Gini index reduces as the perturbation ρ increases, not showing dependence with the agents number. While for YS we observe a phase transition which happens around ρc = 0.79. For perturbations ρ <ρc the Gini index reaches the value of one as time increases (an extreme wealth condensation state), whereas for perturbations greater than or equal to ρc the Gini index becomes different to one, avoiding the system reaches this extreme state. We show that both simple exchange models coupled with PE dynamics give more realistic results. In particular for YS, we observe a power low decay of wealth distribution.

Polymorphism in the two-locus Levene model with nonepistatic directional selection.

PubMed

Bürger, Reinhard

2009-11-01

For the Levene model with soft selection in two demes, the maintenance of polymorphism at two diallelic loci is studied. Selection is nonepistatic and dominance is intermediate. Thus, there is directional selection in every deme and at every locus. We assume that selection is in opposite directions in the two demes because otherwise no polymorphism is possible. If at one locus there is no dominance, then a complete analysis of the dynamical and equilibrium properties is performed. In particular, a simple necessary and sufficient condition for the existence of an internal equilibrium and sufficient conditions for global asymptotic stability are obtained. These results are extended to deme-independent degree of dominance at one locus. A perturbation analysis establishes structural stability within the full parameter space. In the absence of genotype-environment interaction, which requires deme-independent dominance at both loci, nongeneric equilibrium behavior occurs, and the introduction of arbitrarily small genotype-environment interaction changes the equilibrium structure and may destroy stable polymorphism. The volume of the parameter space for which a (stable) two-locus polymorphism is maintained is computed numerically. It is investigated how this volume depends on the strength of selection and on the dominance relations. If the favorable allele is (partially) dominant in its deme, more than 20% of all parameter combinations lead to a globally asymptotically stable, fully polymorphic equilibrium.

The Equilibrium Constant for Bromothymol Blue: A General Chemistry Laboratory Experiment Using Spectroscopy

ERIC Educational Resources Information Center

Klotz, Elsbeth; Doyle, Robert; Gross, Erin; Mattson, Bruce

2011-01-01

A simple, inexpensive, and environmentally friendly undergraduate laboratory experiment is described in which students use visible spectroscopy to determine a numerical value for an equilibrium constant, K[subscript c]. The experiment correlates well with the lecture topic of equilibrium even though the subject of the study is an acid-base…

Using a Spreadsheet Scroll Bar to Solve Equilibrium Concentrations

ERIC Educational Resources Information Center

Raviolo, Andres

2012-01-01

A simple, conceptual method is described for using the spreadsheet scroll bar to find the composition of a system at chemical equilibrium. Simulation of any kind of chemical equilibrium can be carried out using this method, and the effects of different disturbances can be predicted. This simulation, which can be used in general chemistry…

Comparative analysis of quantum cascade laser modeling based on density matrices and non-equilibrium Green's functions

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

Lindskog, M., E-mail: martin.lindskog@teorfys.lu.se; Wacker, A.; Wolf, J. M.

2014-09-08

We study the operation of an 8.5 μm quantum cascade laser based on GaInAs/AlInAs lattice matched to InP using three different simulation models based on density matrix (DM) and non-equilibrium Green's function (NEGF) formulations. The latter advanced scheme serves as a validation for the simpler DM schemes and, at the same time, provides additional insight, such as the temperatures of the sub-band carrier distributions. We find that for the particular quantum cascade laser studied here, the behavior is well described by simple quantum mechanical estimates based on Fermi's golden rule. As a consequence, the DM model, which includes second order currents,more » agrees well with the NEGF results. Both these simulations are in accordance with previously reported data and a second regrown device.« less

Large-eddy simulation of a boundary layer with concave streamwise curvature

NASA Technical Reports Server (NTRS)

Lund, Thomas S.

1994-01-01

Turbulence modeling continues to be one of the most difficult problems in fluid mechanics. Existing prediction methods are well developed for certain classes of simple equilibrium flows, but are still not entirely satisfactory for a large category of complex non-equilibrium flows found in engineering practice. Direct and large-eddy simulation (LES) approaches have long been believed to have great potential for the accurate prediction of difficult turbulent flows, but the associated computational cost has been prohibitive for practical problems. This remains true for direct simulation but is no longer clear for large-eddy simulation. Advances in computer hardware, numerical methods, and subgrid-scale modeling have made it possible to conduct LES for flows or practical interest at Reynolds numbers in the range of laboratory experiments. The objective of this work is to apply ES and the dynamic subgrid-scale model to the flow of a boundary layer over a concave surface.

CALIBRATION OF EQUILIBRIUM TIDE THEORY FOR EXTRASOLAR PLANET SYSTEMS

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

Hansen, Brad M. S., E-mail: hansen@astro.ucla.ed

2010-11-01

We provide an 'effective theory' of tidal dissipation in extrasolar planet systems by empirically calibrating a model for the equilibrium tide. The model is valid to high order in eccentricity and parameterized by two constants of bulk dissipation-one for dissipation in the planet and one for dissipation in the host star. We are able to consistently describe the distribution of extrasolar planetary systems in terms of period, eccentricity, and mass (with a lower limit of a Saturn mass) with this simple model. Our model is consistent with the survival of short-period exoplanet systems, but not with the circularization period ofmore » equal mass stellar binaries, suggesting that the latter systems experience a higher level of dissipation than exoplanet host stars. Our model is also not consistent with the explanation of inflated planetary radii as resulting from tidal dissipation. The paucity of short-period planets around evolved A stars is explained as the result of enhanced tidal inspiral resulting from the increase in stellar radius with evolution.« less

Validity of the Electrodiffusion Model for Calculating Conductance of Simple Ion Channels.

PubMed

Pohorille, Andrew; Wilson, Michael A; Wei, Chenyu

2017-04-20

We examine the validity and utility of the electrodiffusion (ED) equation, i.e., the generalized Nernst-Planck equation, to characterize, in combination with molecular dynamics, the electrophysiological behavior of simple ion channels. As models, we consider three systems-two naturally occurring channels formed by α-helical bundles of peptaibols, trichotoxin, and alamethicin, and a synthetic, hexameric channel, formed by a peptide that contains only leucine and serine. All these channels mediate transport of potassium and chloride ions. Starting with equilibrium properties, such as the potential of mean force experienced by an ion traversing the channel and diffusivity, obtained from molecular dynamics simulations, the ED equation can be used to determine the full current-voltage dependence with modest or no additional effort. The potential of mean force can be obtained not only from equilibrium simulations, but also, with comparable accuracy, from nonequilibrium simulations at a single voltage. The main assumptions underlying the ED equation appear to hold well for the channels and voltages studied here. To expand the utility of the ED equation, we examine what are the necessary and sufficient conditions for Ohmic and nonrectifying behavior and relate deviations from this behavior to the shape of the ionic potential of mean force.

Labor union members play an OLG repeated game

PubMed Central

Kandori, Michihiro; Obayashi, Shinya

2014-01-01

Humans are capable of cooperating with one another even when it is costly and a deviation provides an immediate gain. An important reason is that cooperation is reciprocated or rewarded and deviations are penalized in later stages. For cooperation to be sustainable, not only must rewards and penalties be strong enough but individuals should also have the right incentives to provide rewards and punishments. Codes of conduct with such properties have been studied extensively in game theory (as repeated game equilibria), and the literature on the evolution of cooperation shows how equilibrium behavior might emerge and proliferate in society. We found that community unions, a subclass of labor unions that admits individual affiliations, are ideal to corroborate these theories with reality, because (i) their activities are simple and (ii) they have a structure that closely resembles a theoretical model, the overlapping generations repeated game. A detailed case study of a community union revealed a possible equilibrium that can function under the very limited observability in the union. The equilibrium code of conduct appears to be a natural focal point based on simple heuristic reasoning. The union we studied was created out of necessity for cooperation, without knowing or anticipating how cooperation might be sustained. The union has successfully resolved about 3,000 labor disputes and created a number of offspring. PMID:25024211

Climate system properties determining the social cost of carbon

NASA Astrophysics Data System (ADS)

Otto, Alexander; Todd, Benjamin J.; Bowerman, Niel; Frame, David J.; Allen, Myles R.

2013-06-01

The choice of an appropriate scientific target to guide global mitigation efforts is complicated by uncertainties in the temperature response to greenhouse gas emissions. Much climate policy discourse has been based on the equilibrium global mean temperature increase following a concentration stabilization scenario. This is determined by the equilibrium climate sensitivity (ECS) which, in many studies, shows persistent, fat-tailed uncertainty. However, for many purposes, the equilibrium response is less relevant than the transient response. Here, we show that one prominent policy variable, the social cost of carbon (SCC), is generally better constrained by the transient climate response (TCR) than by the ECS. Simple analytic expressions show the SCC to be directly proportional to the TCR under idealized assumptions when the rate at which we discount future damage equals 2.8%. Using ensemble simulations of a simple climate model we find that knowing the true value of the TCR can reduce the relative uncertainty in the SCC substantially more, up to a factor of 3, than knowing the ECS under typical discounting assumptions. We conclude that the TCR, which is better constrained by observations, less subject to fat-tailed uncertainty and more directly related to the SCC, is generally preferable to the ECS as a single proxy for the climate response in SCC calculations.

Physical interrelation between Fokker-Planck and random walk models with application to Coulomb interactions.

NASA Technical Reports Server (NTRS)

Englert, G. W.

1971-01-01

A model of the random walk is formulated to allow a simple computing procedure to replace the difficult problem of solution of the Fokker-Planck equation. The step sizes and probabilities of taking steps in the various directions are expressed in terms of Fokker-Planck coefficients. Application is made to many particle systems with Coulomb interactions. The relaxation of a highly peaked velocity distribution of particles to equilibrium conditions is illustrated.

The Role of Breccia Lenses in Regolith Generation From the Formation of Small, Simple Craters: Application to the Apollo 15 Landing Site

NASA Astrophysics Data System (ADS)

Hirabayashi, M.; Howl, B. A.; Fassett, C. I.; Soderblom, J. M.; Minton, D. A.; Melosh, H. J.

2018-02-01

Impact cratering is likely a primary agent of regolith generation on airless bodies. Regolith production via impact cratering has long been a key topic of study since the Apollo era. The evolution of regolith due to impact cratering, however, is not well understood. A better formulation is needed to help quantify the formation mechanism and timescale of regolith evolution. Here we propose an analytically derived stochastic model that describes the evolution of regolith generated by small, simple craters. We account for ejecta blanketing as well as regolith infilling of the transient crater cavity. Our results show that the regolith infilling plays a key role in producing regolith. Our model demonstrates that because of the stochastic nature of impact cratering, the regolith thickness varies laterally, which is consistent with earlier work. We apply this analytical model to the regolith evolution at the Apollo 15 site. The regolith thickness is computed considering the observed crater size-frequency distribution of small, simple lunar craters (< 381 m in radius for ejecta blanketing and <100 m in radius for the regolith infilling). Allowing for some amount of regolith coming from the outside of the area, our result is consistent with an empirical result from the Apollo 15 seismic experiment. Finally, we find that the timescale of regolith growth is longer than that of crater equilibrium, implying that even if crater equilibrium is observed on a cratered surface, it is likely that the regolith thickness is still evolving due to additional impact craters.

Equilibrium time correlation functions and the dynamics of fluctuations

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

Luban, Marshall; Luscombe, James H.

1999-12-01

Equilibrium time correlation functions are of great importance because they probe the equilibrium dynamical response to external perturbations. We discuss the properties of time correlation functions for several systems that are simple enough to illustrate the calculational steps involved. The discussion underscores the need for avoiding language which misleadingly suggests that thermal equilibrium is associated with a quiescent or moribund state of the system. (c) 1999 American Association of Physics Teachers.

The case for an internal dynamics model versus equilibrium point control in human movement.

PubMed

Hinder, Mark R; Milner, Theodore E

2003-06-15

The equilibrium point hypothesis (EPH) was conceived as a means whereby the central nervous system could control limb movements by a relatively simple shift in equilibrium position without the need to explicitly compensate for task dynamics. Many recent studies have questioned this view with results that suggest the formation of an internal dynamics model of the specific task. However, supporters of the EPH have argued that these results are not incompatible with the EPH and that there is no reason to abandon it. In this study, we have tested one of the fundamental predictions of the EPH, namely, equifinality. Subjects learned to perform goal-directed wrist flexion movements while a motor provided assistance in proportion to the instantaneous velocity. It was found that the subjects stopped short of the target on the trials where the magnitude of the assistance was randomly decreased, compared to the preceding control trials (P = 0.003), i.e. equifinality was not achieved. This is contrary to the EPH, which predicts that final position should not be affected by external loads that depend purely on velocity. However, such effects are entirely consistent with predictions based on the formation of an internal dynamics model.

A well-balanced finite volume scheme for the Euler equations with gravitation. The exact preservation of hydrostatic equilibrium with arbitrary entropy stratification

NASA Astrophysics Data System (ADS)

Käppeli, R.; Mishra, S.

2016-03-01

Context. Many problems in astrophysics feature flows which are close to hydrostatic equilibrium. However, standard numerical schemes for compressible hydrodynamics may be deficient in approximating this stationary state, where the pressure gradient is nearly balanced by gravitational forces. Aims: We aim to develop a second-order well-balanced scheme for the Euler equations. The scheme is designed to mimic a discrete version of the hydrostatic balance. It therefore can resolve a discrete hydrostatic equilibrium exactly (up to machine precision) and propagate perturbations, on top of this equilibrium, very accurately. Methods: A local second-order hydrostatic equilibrium preserving pressure reconstruction is developed. Combined with a standard central gravitational source term discretization and numerical fluxes that resolve stationary contact discontinuities exactly, the well-balanced property is achieved. Results: The resulting well-balanced scheme is robust and simple enough to be very easily implemented within any existing computer code that solves time explicitly or implicitly the compressible hydrodynamics equations. We demonstrate the performance of the well-balanced scheme for several astrophysically relevant applications: wave propagation in stellar atmospheres, a toy model for core-collapse supernovae, convection in carbon shell burning, and a realistic proto-neutron star.

On the resonance amplification of magnetic perturbations near the threshold of tearing instability in a tokamak

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

Arsenin, V. V., E-mail: arsenin-vv@nrcki.ru; Skovoroda, A. A., E-mail: skovoroda-aa@nrcki.ru

2015-12-15

Using a cylindrical model, a relatively simple description is presented of how a magnetic field perturbation stimulated by a low external helical current or a small helical distortion of the boundary and generating magnetic islands penetrates into a plasma column with a magnetic surface q=m/n to which tearing instability is attached. Linear analysis of the classical instability with an aperiodic growth of the perturbation in time shows that the perturbation amplitude in plasma increases in a resonant manner as the discharge parameters approach the threshold of tearing instability. In a stationary case, under the assumption on the helical character ofmore » equilibrium, which can be found from the two-dimensional nonlinear equation for the helical flux, there is no requirement for the small size of the island. Examples of calculations in which magnetic islands are large near the threshold of tearing instability are presented. The bifurcation of equilibrium near the threshold of tearing instability in plasma with a cylindrical boundary, i.e., the existence of helical equilibrium (along with cylindrical equilibrium) with large islands, is described. Moreover, helical equilibrium can also exist in the absence of instability.« less

Free oscillations in a climate model with ice-sheet dynamics

NASA Technical Reports Server (NTRS)

Kallen, E.; Crafoord, C.; Ghil, M.

1979-01-01

A study of stable periodic solutions to a simple nonlinear model of the ocean-atmosphere-ice system is presented. The model has two dependent variables: ocean-atmosphere temperature and latitudinal extent of the ice cover. No explicit dependence on latitude is considered in the model. Hence all variables depend only on time and the model consists of a coupled set of nonlinear ordinary differential equations. The globally averaged ocean-atmosphere temperature in the model is governed by the radiation balance. The reflectivity to incoming solar radiation, i.e., the planetary albedo, includes separate contributions from sea ice and from continental ice sheets. The major physical mechanisms active in the model are (1) albedo-temperature feedback, (2) continental ice-sheet dynamics and (3) precipitation-rate variations. The model has three-equilibrium solutions, two of which are linearly unstable, while one is linearly stable. For some choices of parameters, the stability picture changes and sustained, finite-amplitude oscillations obtain around the previously stable equilibrium solution. The physical interpretation of these oscillations points to the possibility of internal mechanisms playing a role in glaciation cycles.

Nash Equilibrium of Social-Learning Agents in a Restless Multiarmed Bandit Game.

PubMed

Nakayama, Kazuaki; Hisakado, Masato; Mori, Shintaro

2017-05-16

We study a simple model for social-learning agents in a restless multiarmed bandit (rMAB). The bandit has one good arm that changes to a bad one with a certain probability. Each agent stochastically selects one of the two methods, random search (individual learning) or copying information from other agents (social learning), using which he/she seeks the good arm. Fitness of an agent is the probability to know the good arm in the steady state of the agent system. In this model, we explicitly construct the unique Nash equilibrium state and show that the corresponding strategy for each agent is an evolutionarily stable strategy (ESS) in the sense of Thomas. It is shown that the fitness of an agent with ESS is superior to that of an asocial learner when the success probability of social learning is greater than a threshold determined from the probability of success of individual learning, the probability of change of state of the rMAB, and the number of agents. The ESS Nash equilibrium is a solution to Rogers' paradox.

Tokamak plasma high field side response to an n = 3 magnetic perturbation: a comparison of 3D equilibrium solutions from seven different codes

NASA Astrophysics Data System (ADS)

Reiman, A.; Ferraro, N. M.; Turnbull, A.; Park, J. K.; Cerfon, A.; Evans, T. E.; Lanctot, M. J.; Lazarus, E. A.; Liu, Y.; McFadden, G.; Monticello, D.; Suzuki, Y.

2015-06-01

In comparing equilibrium solutions for a DIII-D shot that is amenable to analysis by both stellarator and tokamak three-dimensional (3D) equilibrium codes, a significant disagreement has been seen between solutions of the VMEC stellarator equilibrium code and solutions of tokamak perturbative 3D equilibrium codes. The source of that disagreement has been investigated, and that investigation has led to new insights into the domain of validity of the different equilibrium calculations, and to a finding that the manner in which localized screening currents at low order rational surfaces are handled can affect global properties of the equilibrium solution. The perturbative treatment has been found to break down at surprisingly small perturbation amplitudes due to overlap of the calculated perturbed flux surfaces, and that treatment is not valid in the pedestal region of the DIII-D shot studied. The perturbative treatment is valid, however, further into the interior of the plasma, and flux surface overlap does not account for the disagreement investigated here. Calculated equilibrium solutions for simple model cases and comparison of the 3D equilibrium solutions with those of other codes indicate that the disagreement arises from a difference in handling of localized currents at low order rational surfaces, with such currents being absent in VMEC and present in the perturbative codes. The significant differences in the global equilibrium solutions associated with the presence or absence of very localized screening currents at rational surfaces suggests that it may be possible to extract information about localized currents from appropriate measurements of global equilibrium plasma properties. That would require improved diagnostic capability on the high field side of the tokamak plasma, a region difficult to access with diagnostics.

Random bursts determine dynamics of active filaments.

PubMed

Weber, Christoph A; Suzuki, Ryo; Schaller, Volker; Aranson, Igor S; Bausch, Andreas R; Frey, Erwin

2015-08-25

Constituents of living or synthetic active matter have access to a local energy supply that serves to keep the system out of thermal equilibrium. The statistical properties of such fluctuating active systems differ from those of their equilibrium counterparts. Using the actin filament gliding assay as a model, we studied how nonthermal distributions emerge in active matter. We found that the basic mechanism involves the interplay between local and random injection of energy, acting as an analog of a thermal heat bath, and nonequilibrium energy dissipation processes associated with sudden jump-like changes in the system's dynamic variables. We show here how such a mechanism leads to a nonthermal distribution of filament curvatures with a non-Gaussian shape. The experimental curvature statistics and filament relaxation dynamics are reproduced quantitatively by stochastic computer simulations and a simple kinetic model.

Classical topological paramagnetism

NASA Astrophysics Data System (ADS)

Bondesan, R.; Ringel, Z.

2017-05-01

Topological phases of matter are one of the hallmarks of quantum condensed matter physics. One of their striking features is a bulk-boundary correspondence wherein the topological nature of the bulk manifests itself on boundaries via exotic massless phases. In classical wave phenomena, analogous effects may arise; however, these cannot be viewed as equilibrium phases of matter. Here, we identify a set of rules under which robust equilibrium classical topological phenomena exist. We write simple and analytically tractable classical lattice models of spins and rotors in two and three dimensions which, at suitable parameter ranges, are paramagnetic in the bulk but nonetheless exhibit some unusual long-range or critical order on their boundaries. We point out the role of simplicial cohomology as a means of classifying, writing, and analyzing such models. This opens an experimental route for studying strongly interacting topological phases of spins.

Random bursts determine dynamics of active filaments

PubMed Central

Weber, Christoph A.; Suzuki, Ryo; Schaller, Volker; Aranson, Igor S.; Bausch, Andreas R.; Frey, Erwin

2015-01-01

Constituents of living or synthetic active matter have access to a local energy supply that serves to keep the system out of thermal equilibrium. The statistical properties of such fluctuating active systems differ from those of their equilibrium counterparts. Using the actin filament gliding assay as a model, we studied how nonthermal distributions emerge in active matter. We found that the basic mechanism involves the interplay between local and random injection of energy, acting as an analog of a thermal heat bath, and nonequilibrium energy dissipation processes associated with sudden jump-like changes in the system’s dynamic variables. We show here how such a mechanism leads to a nonthermal distribution of filament curvatures with a non-Gaussian shape. The experimental curvature statistics and filament relaxation dynamics are reproduced quantitatively by stochastic computer simulations and a simple kinetic model. PMID:26261319

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.

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

Filippov, A. V., E-mail: fav@triniti.ru

The interaction of two charged point macroparticles located in Wigner–Seitz cells of simple cubic (SC), body-centered cubic (BCC), or face-centered cubic (FCC) lattices in an equilibrium plasma has been studied within the Debye approximation or, more specifically, based on the linearized Poisson–Boltzmann model. The shape of the outer boundary is shown to exert a strong influence on the pattern of electrostatic interaction between the two macroparticles, which transforms from repulsion at small interparticle distances to attraction as the interparticle distance approaches half the length of the computational cell. The macroparticle pair interaction potential in an equilibrium plasma is shown tomore » be nevertheless the Debye one and purely repulsive for likely charged macroparticles.« less

Mathematical prediction of core body temperature from environment, activity, and clothing: The heat strain decision aid (HSDA).

PubMed

Potter, Adam W; Blanchard, Laurie A; Friedl, Karl E; Cadarette, Bruce S; Hoyt, Reed W

2017-02-01

Physiological models provide useful summaries of complex interrelated regulatory functions. These can often be reduced to simple input requirements and simple predictions for pragmatic applications. This paper demonstrates this modeling efficiency by tracing the development of one such simple model, the Heat Strain Decision Aid (HSDA), originally developed to address Army needs. The HSDA, which derives from the Givoni-Goldman equilibrium body core temperature prediction model, uses 16 inputs from four elements: individual characteristics, physical activity, clothing biophysics, and environmental conditions. These inputs are used to mathematically predict core temperature (T c ) rise over time and can estimate water turnover from sweat loss. Based on a history of military applications such as derivation of training and mission planning tools, we conclude that the HSDA model is a robust integration of physiological rules that can guide a variety of useful predictions. The HSDA model is limited to generalized predictions of thermal strain and does not provide individualized predictions that could be obtained from physiological sensor data-driven predictive models. This fully transparent physiological model should be improved and extended with new findings and new challenging scenarios. Published by Elsevier Ltd.

Phase and vacancy behaviour of hard "slanted" cubes

NASA Astrophysics Data System (ADS)

van Damme, R.; van der Meer, B.; van den Broeke, J. J.; Smallenburg, F.; Filion, L.

2017-09-01

We use computer simulations to study the phase behaviour for hard, right rhombic prisms as a function of the angle of their rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium crystal structure for a large range of slant angles and densities is the simple cubic crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a rhombic crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane.

Adaptive Topographies and Equilibrium Selection in an Evolutionary Game

PubMed Central

Osinga, Hinke M.; Marshall, James A. R.

2015-01-01

It has long been known in the field of population genetics that adaptive topographies, in which population equilibria maximise mean population fitness for a trait regardless of its genetic bases, do not exist. Whether one chooses to model selection acting on a single locus or multiple loci does matter. In evolutionary game theory, analysis of a simple and general game involving distinct roles for the two players has shown that whether strategies are modelled using a single ‘locus’ or one ‘locus’ for each role, the stable population equilibria are unchanged and correspond to the fitness-maximising evolutionary stable strategies of the game. This is curious given the aforementioned population genetical results on the importance of the genetic bases of traits. Here we present a dynamical systems analysis of the game with roles detailing how, while the stable equilibria in this game are unchanged by the number of ‘loci’ modelled, equilibrium selection may differ under the two modelling approaches. PMID:25706762

A polarizable dipole-dipole interaction model for evaluation of the interaction energies for N-H···O=C and C-H···O=C hydrogen-bonded complexes.

PubMed

Li, Shu-Shi; Huang, Cui-Ying; Hao, Jiao-Jiao; Wang, Chang-Sheng

2014-03-05

In this article, a polarizable dipole-dipole interaction model is established to estimate the equilibrium hydrogen bond distances and the interaction energies for hydrogen-bonded complexes containing peptide amides and nucleic acid bases. We regard the chemical bonds N-H, C=O, and C-H as bond dipoles. The magnitude of the bond dipole moment varies according to its environment. We apply this polarizable dipole-dipole interaction model to a series of hydrogen-bonded complexes containing the N-H···O=C and C-H···O=C hydrogen bonds, such as simple amide-amide dimers, base-base dimers, peptide-base dimers, and β-sheet models. We find that a simple two-term function, only containing the permanent dipole-dipole interactions and the van der Waals interactions, can produce the equilibrium hydrogen bond distances compared favorably with those produced by the MP2/6-31G(d) method, whereas the high-quality counterpoise-corrected (CP-corrected) MP2/aug-cc-pVTZ interaction energies for the hydrogen-bonded complexes can be well-reproduced by a four-term function which involves the permanent dipole-dipole interactions, the van der Waals interactions, the polarization contributions, and a corrected term. Based on the calculation results obtained from this polarizable dipole-dipole interaction model, the natures of the hydrogen bonding interactions in these hydrogen-bonded complexes are further discussed. Copyright © 2013 Wiley Periodicals, Inc.

Active Learning Session Based on Didactical Engineering Framework for Conceptual Change in Students' Equilibrium and Stability Understanding

ERIC Educational Resources Information Center

Canu, Michael; Duque, Mauricio; de Hosson, Cécile

2017-01-01

Engineering students on control courses lack a deep understanding of equilibrium and stability that are crucial concepts in this discipline. Several studies have shown that students find it difficult to understand simple familiar or academic static equilibrium cases as well as dynamic ones from mechanics even if they know the discipline's criteria…

A nonlinear model for myogenic regulation of blood flow to bone: equilibrium states and stability characteristics.

PubMed

Harrigan, T P

1996-01-01

A simple compartmental model for myogenic regulation of interstitial pressure in bone is developed, and the interaction between changes in interstitial pressure and changes in arterial and venous resistance is studied. The arterial resistance is modeled by a myogenic model that depends on transmural pressure, and the venous resistance is modeled by using a vascular waterfall. Two series capacitances model blood storage in the vascular system and interstitial fluid storage in the extravascular space. The static results mimic the observed effect that vasodilators work less well in bone than do vasoconstrictors. The static results also show that the model gives constant flow rates over a limited range of arterial pressure. The dynamic model shows unstable behavior at small values of bony capacitance and at high enough myogenic gain. At low myogenic gain, only a single equilibrium state is present, but a high enough myogenic gain, two new equilibrium states appear. At additional increases in gain, one of the two new states merges with and then separates from the original state, and the original state becomes a saddle point. The appearance of the new states and the transition of the original state to a saddle point do not depend on the bony capacitance, and these results are relevant to general fluid compartments. Numerical integration of the rate equations confirms the stability calculations and shows limit cycling behavior in several situations. The relevance of this model to circulation in bone and to other compartments is discussed.

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.

SEEPLUS: A SIMPLE ONLINE CLIMATE MODEL

NASA Astrophysics Data System (ADS)

Tsutsui, Junichi

A web application for a simple climate model - SEEPLUS (a Simple climate model to Examine Emission Pathways Leading to Updated Scenarios) - has been developed. SEEPLUS consists of carbon-cycle and climate-change modules, through which it provides the information infrastructure required to perform climate-change experiments, even on a millennial-timescale. The main objective of this application is to share the latest scientific knowledge acquired from climate modeling studies among the different stakeholders involved in climate-change issues. Both the carbon-cycle and climate-change modules employ impulse response functions (IRFs) for their key processes, thereby enabling the model to integrate the outcome from an ensemble of complex climate models. The current IRF parameters and forcing manipulation are basically consistent with, or within an uncertainty range of, the understanding of certain key aspects such as the equivalent climate sensitivity and ocean CO2 uptake data documented in representative literature. The carbon-cycle module enables inverse calculation to determine the emission pathway required in order to attain a given concentration pathway, thereby providing a flexible way to compare the module with more advanced modeling studies. The module also enables analytical evaluation of its equilibrium states, thereby facilitating the long-term planning of global warming mitigation.

Using Simple Quadratic Equations to Estimate Equilibrium Concentrations of an Acid

ERIC Educational Resources Information Center

Brilleslyper, Michael A.

2004-01-01

Application of quadratic equations to standard problem in chemistry like finding equilibrium concentrations of ions in an acid solution is explained. This clearly shows that pure mathematical analysis has meaningful applications in other areas as well.

Non-equilibrium ionization by a periodic electron beam. II. Synthetic Si IV and O IV transition region spectra

NASA Astrophysics Data System (ADS)

Dzifčáková, Elena; Dudík, Jaroslav

2018-03-01

Context. Transition region (TR) spectra typically show the Si IV 1402.8 Å line to be enhanced by a factor of 5 or more compared to the neighboring O IV 1401.2 Å, contrary to predictions of ionization equilibrium models and the Maxwellian distribution of particle energies. Non-equilibrium effects in TR spectra are therefore expected. Aims: To investigate the combination of non-equilibrium ionization and high-energy particles, we apply the model of the periodic electron beam, represented by a κ-distribution that recurs at periods of several seconds, to plasma at chromospheric temperatures of 104 K. This simple model can approximate a burst of energy release involving accelerated particles. Methods: Instantaneous time-dependent charge states of silicon and oxygen were calculated and used to synthesize the instantaneous and period-averaged spectra of Si IV and O IV. Results: The electron beam drives the plasma out of equilibrium. At electron densities of Ne = 1010 cm-3, the plasma is out of ionization equilibrium at all times in all cases we considered, while for a higher density of Ne = 1011 cm-3, ionization equilibrium can be reached toward the end of each period, depending on the conditions. In turn, the character of the period-averaged synthetic spectra also depends on the properties of the beam. While the case of κ = 2 results in spectra with strong or even dominant O IV, higher values of κ can approximate a range of observed TR spectra. Spectra similar to typically observed spectra, with the Si IV 1402.8 Å line about a factor 5 higher than O IV 1401.2 Å, are obtained for κ = 3. An even higher value of κ = 5 results in spectra that are exclusively dominated by Si IV, with negligible O IV emission. This is a possible interpretation of the TR spectra of UV (Ellerman) bursts, although an interpretation that requires a density that is 1-3 orders of magnitude lower than for equilibrium estimates. Movies associated to Fig. A.1 are available at http://https://www.aanda.org

An Information-theoretic Approach to Optimize JWST Observations and Retrievals of Transiting Exoplanet Atmospheres

NASA Astrophysics Data System (ADS)

Howe, Alex R.; Burrows, Adam; Deming, Drake

2017-01-01

We provide an example of an analysis to explore the optimization of observations of transiting hot Jupiters with the James Webb Space Telescope (JWST) to characterize their atmospheres based on a simple three-parameter forward model. We construct expansive forward model sets for 11 hot Jupiters, 10 of which are relatively well characterized, exploring a range of parameters such as equilibrium temperature and metallicity, as well as considering host stars over a wide range in brightness. We compute posterior distributions of our model parameters for each planet with all of the available JWST spectroscopic modes and several programs of combined observations and compute their effectiveness using the metric of estimated mutual information per degree of freedom. From these simulations, clear trends emerge that provide guidelines for designing a JWST observing program. We demonstrate that these guidelines apply over a wide range of planet parameters and target brightnesses for our simple forward model.

A continuum membrane model for small deformations of a spider orb-web

NASA Astrophysics Data System (ADS)

Morassi, Antonino; Soler, Alejandro; Zaera, Ramón

2017-09-01

In this paper we propose a continuum membrane model for the infinitesimal deformation of a spider web. The model is derived in the simple context of axially-symmetric webs formed by radial threads connected with circumferential threads belonging to concentric circles. Under suitable assumption on the tensile pre-stress acting in the referential configuration, the out-of-plane static equilibrium and the free transverse and in-plane vibration of a supported circular orb-web are studied in detail. The accuracy of the model in describing a discrete spider web is numerically investigated.

Defining strategies to win in the Internet market

NASA Astrophysics Data System (ADS)

López, Luis; Sanjuán, Miguel A. F.

2001-12-01

This paper analyzes a model for the competition dynamics of web sites in the Internet, based on the Lotka-Volterra competition equations. This model shows the well known appearance of a winner-take-all characteristic and is based in the nonvalidity of traditional offer and demand equilibrium theory of these kinds of markets. From the stability analysis of the model, we establish a series of rules which are useful for defining strategies in the Internet market. One of the most important results that emerge from this simple model is the appearance of some unexpected phenomena related to the collaboration and competition between sites.

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

NASA Astrophysics Data System (ADS)

Bellemans, Aurélie; Parente, Alessandro; Magin, Thierry

2018-04-01

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

Modeling of electron behaviors under microwave electric field in methane and air pre-mixture gas plasma assisted combustion

NASA Astrophysics Data System (ADS)

Akashi, Haruaki; Sasaki, K.; Yoshinaga, T.

2011-10-01

Recently, plasma-assisted combustion has been focused on for achieving more efficient combustion way of fossil fuels, reducing pollutants and so on. Shinohara et al has reported that the flame length of methane and air premixed burner shortened by irradiating microwave power without increase of gas temperature. This suggests that electrons heated by microwave electric field assist the combustion. They also measured emission from 2nd Positive Band System (2nd PBS) of nitrogen during the irradiation. To clarify this mechanism, electron behavior under microwave power should be examined. To obtain electron transport parameters, electron Monte Carlo simulations in methane and air mixture gas have been done. A simple model has been developed to simulate inside the flame. To make this model simple, some assumptions are made. The electrons diffuse from the combustion plasma region. And the electrons quickly reach their equilibrium state. And it is found that the simulated emission from 2nd PBS agrees with the experimental result. Recently, plasma-assisted combustion has been focused on for achieving more efficient combustion way of fossil fuels, reducing pollutants and so on. Shinohara et al has reported that the flame length of methane and air premixed burner shortened by irradiating microwave power without increase of gas temperature. This suggests that electrons heated by microwave electric field assist the combustion. They also measured emission from 2nd Positive Band System (2nd PBS) of nitrogen during the irradiation. To clarify this mechanism, electron behavior under microwave power should be examined. To obtain electron transport parameters, electron Monte Carlo simulations in methane and air mixture gas have been done. A simple model has been developed to simulate inside the flame. To make this model simple, some assumptions are made. The electrons diffuse from the combustion plasma region. And the electrons quickly reach their equilibrium state. And it is found that the simulated emission from 2nd PBS agrees with the experimental result. This work was supported by KAKENHI (22340170).

Thermodynamics of the Rhodamine B Lactone--Zwitterion Equilibrium.

ERIC Educational Resources Information Center

Hinckley, Daniel A.; Seybold, Paul G.

1987-01-01

Discusses the benefits of thermochromic transformations for studying thermodynamic properties. Describes an experiment that uses a commercially available dye, attains equilibrium rapidly, employs a simple, single-beam spectrophotometer, and is suitable for both physical chemistry and introductory chemistry laboratories. (TW)

Experimental Verification of Same Simple Equilibrium Models of Masonry Shear Walls

NASA Astrophysics Data System (ADS)

Radosław, Jasiński

2017-10-01

This paper contains theoretical fundamentals of strut and tie models, used in unreinforced horizontal shear walls. Depending on support conditions and wall loading, we can distinguish models with discrete bars when point load is applied to the wall (type I model) or with continuous bars (type II model) when load is uniformly distributed at the wall boundary. The main part of this paper compares calculated results with the own tests on horizontal shear walls made of solid brick, silicate elements and autoclaved aerated concrete. The tests were performed in Poland. The model required some modifications due to specific load and static diagram.

Equilibrium sorption and diffusion rate studies with halogenated organic chemical and sandy aquifer material

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

Ball, W.P.

1990-01-01

Concepts for rate limitation of sorptive uptake of hydrophobic organic solutes by aquifer solids are reviewed, emphasizing physical diffusion models and in the context of effects on contaminant transport. Data for the sorption of tetrachloroethene (PCE) and 1,2,4,5-tetrachlorobenzene (TeCB) on Borden sand are presented, showing that equilibrium is attained very slowly, requiring equilibration times on the order of tens of days for PCE and hundreds of days for TeCB. The rate of approach to equilibrium decreased with increasing particle size and sorption distribution coefficient, in accordance with retarded intragranular diffusion models. Pulverization of the samples significantly decreased the required timemore » to equilibrium without changing the sorption capacity of the solids. Batch sorption methodology was refined to allow accurate measurement of long-term distribution coefficients, using purified {sup 14}C-labelled solute spikes and sealed glass ampules. Sorption isotherms for PCE and TeCB were conducted with size fractions of Borden sand over four to five orders of magnitude in aqueous concentration, and were found to be slightly nonlinear (Freundlich exponent = 0.8). A concentrated set of data in the low concentration range (<50 ug/L) revealed that sorption in this range could be equally well described by a linear isotherm. Distribution coefficients of the two solutes with seven size fractions of Borden sand, measured at low concentration and at full equilibrium, were between seven and sixty times the value predicted on the basis of recent correlations with organic carbon content. Rate results for coarse size fractions support a simple pore diffusion model, with pore diffusion coefficients estimated to be approximately 3 {times} 10{sup {minus}8} cm{sup 2}/sec, more than 200{times} lower than the aqueous diffusivities.« less

Modelling food and population dynamics in honey bee colonies.

PubMed

Khoury, David S; Barron, Andrew B; Myerscough, Mary R

2013-01-01

Honey bees (Apis mellifera) are increasingly in demand as pollinators for various key agricultural food crops, but globally honey bee populations are in decline, and honey bee colony failure rates have increased. This scenario highlights a need to understand the conditions in which colonies flourish and in which colonies fail. To aid this investigation we present a compartment model of bee population dynamics to explore how food availability and bee death rates interact to determine colony growth and development. Our model uses simple differential equations to represent the transitions of eggs laid by the queen to brood, then hive bees and finally forager bees, and the process of social inhibition that regulates the rate at which hive bees begin to forage. We assume that food availability can influence both the number of brood successfully reared to adulthood and the rate at which bees transition from hive duties to foraging. The model predicts complex interactions between food availability and forager death rates in shaping colony fate. Low death rates and high food availability results in stable bee populations at equilibrium (with population size strongly determined by forager death rate) but consistently increasing food reserves. At higher death rates food stores in a colony settle at a finite equilibrium reflecting the balance of food collection and food use. When forager death rates exceed a critical threshold the colony fails but residual food remains. Our model presents a simple mathematical framework for exploring the interactions of food and forager mortality on colony fate, and provides the mathematical basis for more involved simulation models of hive performance.

A Note on the Relationship between Temperature and Water Vapor in Quasi-Equilibrium and Climate States

NASA Technical Reports Server (NTRS)

Shie, C.-L.; Shie, C.-L.; Tao, W.-K.; Simpson, J.; Sui, C.-H.

2005-01-01

An ideal and simple formulation is successfully derived that well represents a quasi-linear relationship found between the domain-averaged water vapor, q (mm), and temperature, T (K), fields obtained from a series of quasi-equilibrium (long-term) simulations for the Tropics using the two-dimensional Goddard Cumulus Ensemble (GCE) model. Earlier model work showed that the forced maintenance of two different wind profiles in the Tropics leads to two different equilibrium states. Investigating this finding required investigation of the slope of the moisture-temperature relations, which turns out to be linear in the Tropics. The extra-tropical climate equilibriums become more complex, but insight on modeling sensitivity can be obtained by linear stepwise regression of the integrated temperature and humidity. A globally curvilinear moisture-temperature distribution, similar to the famous Clausius-Clapeyron curve (i.e., saturated water vapor pressure versus temperature), is then found in this study. Such a genuine finding clarifies that the dynamics are crucial to the climate (shown in the earlier work) but the thermodynamics adjust. The range of validity of this result is further examined herein. The GCE-modeled tropical domain-averaged q and T fields form a linearly-regressed "q-T" slope that genuinely resides within an ideal range of slopes obtained from the aforementioned formulation. A quantity (denoted as dC2/dC1) representing the derivative between the static energy densities due to temperature (C2) and water vapor (C1) for various quasi-equilibrium states can also be obtained. A dC2/dC1 value near unity obtained for the GCE-modeled tropical simulations implies that the static energy densities due to moisture and temperature only differ by a pure constant for various equilibrium states. An overall q-T relation also including extra-tropical regions is, however, found to have a curvilinear relationship. Accordingly, warm/moist regions favor change in water vapor faster than temperature, while cold/dry regions favor an increase in temperature quicker than water vapor.

Corresponding-states behavior of a dipolar model fluid with variable dispersion interactions and its relevance to the anomalies of hydrogen fluoride

NASA Astrophysics Data System (ADS)

Weiss, Volker C.; Leroy, Frédéric

2016-06-01

More than two decades ago, the elusiveness of a liquid-vapor equilibrium and a corresponding critical point in simulations of the supposedly simple model of dipolar hard spheres came as a surprise to many liquid matter theorists. van Leeuwen and Smit [Phys. Rev. Lett. 71, 3991 (1993)] showed that a minimum of attractive dispersion interactions among the dipolar particles may be needed to observe regular fluid behavior. Here, we adopt their approach and use an only slightly modified model, in which the original point dipole is replaced by a dipole moment produced by charges that are separated in space, to study the influence of dispersion interactions of variable strength on the coexistence and interfacial properties of a polar fluid. The thermophysical properties are discussed in terms of Guggenheim's corresponding-states approach. In this way, the coexistence curve, the critical compressibility factor, the surface tension, Guggenheim's ratio, and modifications of Guldberg's and Trouton's rules (related to the vapor pressure and the enthalpy of vaporization) are analyzed. As the importance of dispersion is decreased, a crossover from simple-fluid behavior to that characteristic of strongly dipolar systems takes place; for some properties, this transition is monotonic, but for others it occurs non-monotonically. For strongly dipolar systems, the reduced surface tension is very low, whereas Guggenheim's ratio and Guldberg's ratio are found to be high. The critical compressibility factor is smaller, and the coexistence curve is wider and more skewed than for simple fluids. For very weak dispersion, liquid-vapor equilibrium is still observable, but the interfacial tension is extremely low and may, eventually, vanish marking the end of the existence of a liquid phase. We discuss the implications of our findings for real fluids, in particular, for hydrogen fluoride.

Visualizing the orientational dependence of an intermolecular potential

NASA Astrophysics Data System (ADS)

Sweetman, Adam; Rashid, Mohammad A.; Jarvis, Samuel P.; Dunn, Janette L.; Rahe, Philipp; Moriarty, Philip

2016-02-01

Scanning probe microscopy can now be used to map the properties of single molecules with intramolecular precision by functionalization of the apex of the scanning probe tip with a single atom or molecule. Here we report on the mapping of the three-dimensional potential between fullerene (C60) molecules in different relative orientations, with sub-Angstrom resolution, using dynamic force microscopy (DFM). We introduce a visualization method which is capable of directly imaging the variation in equilibrium binding energy of different molecular orientations. We model the interaction using both a simple approach based around analytical Lennard-Jones potentials, and with dispersion-force-corrected density functional theory (DFT), and show that the positional variation in the binding energy between the molecules is dominated by the onset of repulsive interactions. Our modelling suggests that variations in the dispersion interaction are masked by repulsive interactions even at displacements significantly larger than the equilibrium intermolecular separation.

On the CCN (de)activation nonlinearities

NASA Astrophysics Data System (ADS)

Arabas, Sylwester; Shima, Shin-ichiro

2017-09-01

We take into consideration the evolution of particle size in a monodisperse aerosol population during activation and deactivation of cloud condensation nuclei (CCN). Our analysis reveals that the system undergoes a saddle-node bifurcation and a cusp catastrophe. The control parameters chosen for the analysis are the relative humidity and the particle concentration. An analytical estimate of the activation timescale is derived through estimation of the time spent in the saddle-node bifurcation bottleneck. Numerical integration of the system coupled with a simple air-parcel cloud model portrays two types of activation/deactivation hystereses: one associated with the kinetic limitations on droplet growth when the system is far from equilibrium, and one occurring close to equilibrium and associated with the cusp catastrophe. We discuss the presented analyses in context of the development of particle-based models of aerosol-cloud interactions in which activation and deactivation impose stringent time-resolution constraints on numerical integration.

Thermodynamic origin of surface melting on ice crystals

PubMed Central

Murata, Ken-ichiro; Asakawa, Harutoshi; Nagashima, Ken; Furukawa, Yoshinori; Sazaki, Gen

2016-01-01

Since the pioneering prediction of surface melting by Michael Faraday, it has been widely accepted that thin water layers, called quasi-liquid layers (QLLs), homogeneously and completely wet ice surfaces. Contrary to this conventional wisdom, here we both theoretically and experimentally demonstrate that QLLs have more than two wetting states and that there is a first-order wetting transition between them. Furthermore, we find that QLLs are born not only under supersaturated conditions, as recently reported, but also at undersaturation, but QLLs are absent at equilibrium. This means that QLLs are a metastable transient state formed through vapor growth and sublimation of ice, casting a serious doubt on the conventional understanding presupposing the spontaneous formation of QLLs in ice–vapor equilibrium. We propose a simple but general physical model that consistently explains these aspects of surface melting and QLLs. Our model shows that a unique interfacial potential solely controls both the wetting and thermodynamic behavior of QLLs. PMID:27791107

The effect of photochemical models on calculated equilibria and cooling rates in the stratosphere

NASA Technical Reports Server (NTRS)

Blake, D.; Lindzen, R. S.

1973-01-01

Simplified models were developed for radiative heating and cooling and for ozone photochemistry in the region 22-60 km. The latter permit the inclusion of nitrogen and hydrogen reactions in addition to simple oxygen reactions. The simplicity of the scheme facilitates the use of a wide variety of cooling and reaction rates. It is shown that joint radiative-photochemical equilibrium is appropriate to the mean state of the atmosphere between 35 and 60 km. The relaxation of perturbations from joint radiative-photochemical equilibrium was also investigated. In all cases the coupling between temperature dependent ozone photochemistry and radiation lead to a reduction of the thermal relaxation time from its purely radiative value. The latter, which amounts to about 10 days, is reduced to 2-4 days at heights of 31-35 km. This greatly enhances the dissipation of waves traveling through the stratosphere.

Large-eddy simulations with wall models

NASA Technical Reports Server (NTRS)

Cabot, W.

1995-01-01

The near-wall viscous and buffer regions of wall-bounded flows generally require a large expenditure of computational resources to be resolved adequately, even in large-eddy simulation (LES). Often as much as 50% of the grid points in a computational domain are devoted to these regions. The dense grids that this implies also generally require small time steps for numerical stability and/or accuracy. It is commonly assumed that the inner wall layers are near equilibrium, so that the standard logarithmic law can be applied as the boundary condition for the wall stress well away from the wall, for example, in the logarithmic region, obviating the need to expend large amounts of grid points and computational time in this region. This approach is commonly employed in LES of planetary boundary layers, and it has also been used for some simple engineering flows. In order to calculate accurately a wall-bounded flow with coarse wall resolution, one requires the wall stress as a boundary condition. The goal of this work is to determine the extent to which equilibrium and boundary layer assumptions are valid in the near-wall regions, to develop models for the inner layer based on such assumptions, and to test these modeling ideas in some relatively simple flows with different pressure gradients, such as channel flow and flow over a backward-facing step. Ultimately, models that perform adequately in these situations will be applied to more complex flow configurations, such as an airfoil.

Groundwater flux estimation in streams: A thermal equilibrium approach

USGS Publications Warehouse

Zhou, Yan; Fox, Garey A.; Miller, Ron B.; Mollenhauer, Robert; Brewer, Shannon K.

2018-01-01

Stream and groundwater interactions play an essential role in regulating flow, temperature, and water quality for stream ecosystems. Temperature gradients have been used to quantify vertical water movement in the streambed since the 1960s, but advancements in thermal methods are still possible. Seepage runs are a method commonly used to quantify exchange rates through a series of streamflow measurements but can be labor and time intensive. The objective of this study was to develop and evaluate a thermal equilibrium method as a technique for quantifying groundwater flux using monitored stream water temperature at a single point and readily available hydrological and atmospheric data. Our primary assumption was that stream water temperature at the monitored point was at thermal equilibrium with the combination of all heat transfer processes, including mixing with groundwater. By expanding the monitored stream point into a hypothetical, horizontal one-dimensional thermal modeling domain, we were able to simulate the thermal equilibrium achieved with known atmospheric variables at the point and quantify unknown groundwater flux by calibrating the model to the resulting temperature signature. Stream water temperatures were monitored at single points at nine streams in the Ozark Highland ecoregion and five reaches of the Kiamichi River to estimate groundwater fluxes using the thermal equilibrium method. When validated by comparison with seepage runs performed at the same time and reach, estimates from the two methods agreed with each other with an R2 of 0.94, a root mean squared error (RMSE) of 0.08 (m/d) and a Nash–Sutcliffe efficiency (NSE) of 0.93. In conclusion, the thermal equilibrium method was a suitable technique for quantifying groundwater flux with minimal cost and simple field installation given that suitable atmospheric and hydrological data were readily available.

Groundwater flux estimation in streams: A thermal equilibrium approach

NASA Astrophysics Data System (ADS)

Zhou, Yan; Fox, Garey A.; Miller, Ron B.; Mollenhauer, Robert; Brewer, Shannon

2018-06-01

Stream and groundwater interactions play an essential role in regulating flow, temperature, and water quality for stream ecosystems. Temperature gradients have been used to quantify vertical water movement in the streambed since the 1960s, but advancements in thermal methods are still possible. Seepage runs are a method commonly used to quantify exchange rates through a series of streamflow measurements but can be labor and time intensive. The objective of this study was to develop and evaluate a thermal equilibrium method as a technique for quantifying groundwater flux using monitored stream water temperature at a single point and readily available hydrological and atmospheric data. Our primary assumption was that stream water temperature at the monitored point was at thermal equilibrium with the combination of all heat transfer processes, including mixing with groundwater. By expanding the monitored stream point into a hypothetical, horizontal one-dimensional thermal modeling domain, we were able to simulate the thermal equilibrium achieved with known atmospheric variables at the point and quantify unknown groundwater flux by calibrating the model to the resulting temperature signature. Stream water temperatures were monitored at single points at nine streams in the Ozark Highland ecoregion and five reaches of the Kiamichi River to estimate groundwater fluxes using the thermal equilibrium method. When validated by comparison with seepage runs performed at the same time and reach, estimates from the two methods agreed with each other with an R2 of 0.94, a root mean squared error (RMSE) of 0.08 (m/d) and a Nash-Sutcliffe efficiency (NSE) of 0.93. In conclusion, the thermal equilibrium method was a suitable technique for quantifying groundwater flux with minimal cost and simple field installation given that suitable atmospheric and hydrological data were readily available.

Characterization of the low-temperature properties of a simplified protein model

NASA Astrophysics Data System (ADS)

Hagmann, Johannes-Geert; Nakagawa, Naoko; Peyrard, Michel

2014-01-01

Prompted by results that showed that a simple protein model, the frustrated Gō model, appears to exhibit a transition reminiscent of the protein dynamical transition, we examine the validity of this model to describe the low-temperature properties of proteins. First, we examine equilibrium fluctuations. We calculate its incoherent neutron-scattering structure factor and show that it can be well described by a theory using the one-phonon approximation. By performing an inherent structure analysis, we assess the transitions among energy states at low temperatures. Then, we examine nonequilibrium fluctuations after a sudden cooling of the protein. We investigate the violation of the fluctuation-dissipation theorem in order to analyze the protein glass transition. We find that the effective temperature of the quenched protein deviates from the temperature of the thermostat, however it relaxes towards the actual temperature with an Arrhenius behavior as the waiting time increases. These results of the equilibrium and nonequilibrium studies converge to the conclusion that the apparent dynamical transition of this coarse-grained model cannot be attributed to a glassy behavior.

Radial Distribution Functions of Strongly Coupled Two-Temperature Plasmas

NASA Astrophysics Data System (ADS)

Shaffer, Nathaniel R.; Tiwari, Sanat Kumar; Baalrud, Scott D.

2017-10-01

We present tests of three theoretical models for the radial distribution functions (RDFs) in two-temperature strongly coupled plasmas. RDFs are useful in extending plasma thermodynamics and kinetic theory to strong coupling, but they are usually known only for thermal equilibrium or for approximate one-component model plasmas. Accurate two-component modeling is necessary to understand the impact of strong coupling on inter-species transport, e.g., ambipolar diffusion and electron-ion temperature relaxation. We demonstrate that the Seuferling-Vogel-Toeppfer (SVT) extension of the hypernetted chain equations not only gives accurate RDFs (as compared with classical molecular dynamics simulations), but also has a simple connection with the Yukawa OCP model. This connection gives a practical means to recover the structure of the electron background from knowledge of the ion-ion RDF alone. Using the model RDFs in Effective Potential Theory, we report the first predictions of inter-species transport coefficients of strongly coupled plasmas far from equilibrium. This work is supported by NSF Grant No. PHY-1453736, AFSOR Award No. FA9550-16-1-0221, and used XSEDE computational resources.

Glassy Behavior due to Kinetic Constraints: from Topological Foam to Backgammon

NASA Astrophysics Data System (ADS)

Sherrington, David

A study is reported of a series of simple model systems with only non-interacting Hamiltonians, and hence simple equilibrium thermodynamics, but with constrained kinetics of a type initially suggested by topological considerations of foams and two-dimensional covalent glasses. It is demonstrated that oscopic dynamical features characteristic of real glasses, such as two-time decays in energy and auto-correlation functions, arise and may be understood in terms of annihilation-diffusion concepts and theory. This recognition leads to a sequence of further models which (i) encapsulate the essense but are more readily simulated and open to easier analytic study, and (ii) allow generalization and extension to higher dimension. Fluctuation-dissipation relations are also considered and show novel aspects. The comparison is with strong glasses.

Modeling of a complex, polar system with a modified Soave-Redlich-Kwong equation

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

Sturnfield, E.A.; Matherne, J.L.

1988-01-01

It is computationally feasible to use a simple equation of state (like a Redlich-Kwong) to calculate liquid fugacity but the simpler equations work well only for moderately non-ideal systems. More complex equations (like Ghemling-Lui-Prausnitz) predict system behavior more accurately but are much more complicated to use and can require fitting many parameters to data. This paper illustrates success in using a modified Redlich-Kwong to model a complex system including water, hydrogen, sub and supercritical ammonia, and amines. The binary interaction parameter ({Kappa}/sub ij/) of the Soave-Redlich-Kwong equation has been modified to be both asymmetric and temperature dependent. Further, the aimore » constant was determined by fitting vapor pressure data. Predicted model results are compared to literature (example 1) or plant data (examples 2-4) for four systems: 1. The ammonia-water binary over a wide range of pressure and temperature including ammonia above its critical. 2. A multicomponent Vapor-Liquid equilibrium flash tank and condenser containg hydrogen, amonia, water, and other heavier compounds. 3. A multicomponent vapor-liquid equilibrium flash tank containing water, heavier mines, and the amine salts. 4. A Liquid-Liquid-Vapor equilibrium decanter system containing water, ammonia, and an organic chloride.« less

Molecular dynamics study of CO2 hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

PubMed

English, Niall J; Clarke, Elaine T

2013-09-07

Equilibrium and non-equilibrium molecular dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar CO2 hydrate interfaces in liquid water at 300-320 K. Different guest compositions, at 85%, 95%, and 100% of maximum theoretical occupation, led to statistically-significant differences in the observed initial dissociation rates. The melting temperatures of each interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model developed previously was applied to fit the observed dissociation profiles, and this helps to identify clearly two distinct régimes of break-up; a second well-defined region is essentially independent of composition and temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. From equilibrium MD of the two-phase systems at their melting point, the relaxation times of the auto-correlation functions of fluctuations in number of enclathrated guest molecules were used as a basis for comparison of the variation in the underlying, non-equilibrium, thermal-driven dissociation rates via Onsager's hypothesis, and statistically significant differences were found, confirming the value of a fluctuation-dissipation approach in this case.

Collisional-radiative switching - A powerful technique for converging non-LTE calculations

NASA Technical Reports Server (NTRS)

Hummer, D. G.; Voels, S. A.

1988-01-01

A very simple technique has been developed to converge statistical equilibrium and model atmospheric calculations in extreme non-LTE conditions when the usual iterative methods fail to converge from an LTE starting model. The proposed technique is based on a smooth transition from a collision-dominated LTE situation to the desired non-LTE conditions in which radiation dominates, at least in the most important transitions. The proposed approach was used to successfully compute stellar models with He abundances of 0.20, 0.30, and 0.50; Teff = 30,000 K, and log g = 2.9.

Emergent dynamic structures and statistical law in spherical lattice gas automata.

PubMed

Yao, Zhenwei

2017-12-01

Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

The two-stage dynamics in the Fermi-Pasta-Ulam problem: From regular to diffusive behavior

NASA Astrophysics Data System (ADS)

Ponno, A.; Christodoulidi, H.; Skokos, Ch.; Flach, S.

2011-12-01

A numerical and analytical study of the relaxation to equilibrium of both the Fermi-Pasta-Ulam (FPU) α-model and the integrable Toda model, when the fundamental mode is initially excited, is reported. We show that the dynamics of both systems is almost identical on the short term, when the energies of the initially unexcited modes grow in geometric progression with time, through a secular avalanche process. At the end of this first stage of the dynamics, the time-averaged modal energy spectrum of the Toda system stabilizes to its final profile, well described, at low energy, by the spectrum of a q-breather. The Toda equilibrium state is clearly shown to describe well the long-living quasi-state of the FPU system. On the long term, the modal energy spectrum of the FPU system slowly detaches from the Toda one by a diffusive-like rising of the tail modes, and eventually reaches the equilibrium flat shape. We find a simple law describing the growth of tail modes, which enables us to estimate the time-scale to equipartition of the FPU system, even when, at small energies, it becomes unobservable.

Emergent dynamic structures and statistical law in spherical lattice gas automata

NASA Astrophysics Data System (ADS)

Yao, Zhenwei

2017-12-01

Various lattice gas automata have been proposed in the past decades to simulate physics and address a host of problems on collective dynamics arising in diverse fields. In this work, we employ the lattice gas model defined on the sphere to investigate the curvature-driven dynamic structures and analyze the statistical behaviors in equilibrium. Under the simple propagation and collision rules, we show that the uniform collective movement of the particles on the sphere is geometrically frustrated, leading to several nonequilibrium dynamic structures not found in the planar lattice, such as the emergent bubble and vortex structures. With the accumulation of the collision effect, the system ultimately reaches equilibrium in the sense that the distribution of the coarse-grained speed approaches the two-dimensional Maxwell-Boltzmann distribution despite the population fluctuations in the coarse-grained cells. The emergent regularity in the statistical behavior of the system is rationalized by mapping our system to a generalized random walk model. This work demonstrates the capability of the spherical lattice gas automaton in revealing the lattice-guided dynamic structures and simulating the equilibrium physics. It suggests the promising possibility of using lattice gas automata defined on various curved surfaces to explore geometrically driven nonequilibrium physics.

Detonation product EOS studies: Using ISLS to refine CHEETAH

NASA Astrophysics Data System (ADS)

Zaug, Joseph; Fried, Larry; Hansen, Donald

2001-06-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a suite of non-ideal simple fluids and fluid mixtures. Impulsive Stimulated Light Scattering conducted in the diamond-anvil cell offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model CHEETAH. Computational models are systematically improved with each addition of experimental data. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

A simple quantum mechanical treatment of scattering in nanoscale transistors

NASA Astrophysics Data System (ADS)

Venugopal, R.; Paulsson, M.; Goasguen, S.; Datta, S.; Lundstrom, M. S.

2003-05-01

We present a computationally efficient, two-dimensional quantum mechanical simulation scheme for modeling dissipative electron transport in thin body, fully depleted, n-channel, silicon-on-insulator transistors. The simulation scheme, which solves the nonequilibrium Green's function equations self consistently with Poisson's equation, treats the effect of scattering using a simple approximation inspired by the "Büttiker probes," often used in mesoscopic physics. It is based on an expansion of the active device Hamiltonian in decoupled mode space. Simulation results are used to highlight quantum effects, discuss the physics of scattering and to relate the quantum mechanical quantities used in our model to experimentally measured low field mobilities. Additionally, quantum boundary conditions are rigorously derived and the effects of strong off-equilibrium transport are examined. This paper shows that our approximate treatment of scattering, is an efficient and useful simulation method for modeling electron transport in nanoscale, silicon-on-insulator transistors.

Spectacular phenomena and limits to rationality in genetic and cultural evolution.

PubMed Central

Enquist, Magnus; Arak, Anthony; Ghirlanda, Stefano; Wachtmeister, Carl-Adam

2002-01-01

In studies of both animal and human behaviour, game theory is used as a tool for understanding strategies that appear in interactions between individuals. Game theory focuses on adaptive behaviour, which can be attained only at evolutionary equilibrium. We suggest that behaviour appearing during interactions is often outside the scope of such analysis. In many types of interaction, conflicts of interest exist between players, fuelling the evolution of manipulative strategies. Such strategies evolve out of equilibrium, commonly appearing as spectacular morphology or behaviour with obscure meaning, to which other players may react in non-adaptive, irrational ways. We present a simple model to show some limitations of the game-theory approach, and outline the conditions in which evolutionary equilibria cannot be maintained. Evidence from studies of biological interactions seems to support the view that behaviour is often not at equilibrium. This also appears to be the case for many human cultural traits, which have spread rapidly despite the fact that they have a negative influence on reproduction. PMID:12495515

Spectacular phenomena and limits to rationality in genetic and cultural evolution.

PubMed

Enquist, Magnus; Arak, Anthony; Ghirlanda, Stefano; Wachtmeister, Carl-Adam

2002-11-29

In studies of both animal and human behaviour, game theory is used as a tool for understanding strategies that appear in interactions between individuals. Game theory focuses on adaptive behaviour, which can be attained only at evolutionary equilibrium. We suggest that behaviour appearing during interactions is often outside the scope of such analysis. In many types of interaction, conflicts of interest exist between players, fuelling the evolution of manipulative strategies. Such strategies evolve out of equilibrium, commonly appearing as spectacular morphology or behaviour with obscure meaning, to which other players may react in non-adaptive, irrational ways. We present a simple model to show some limitations of the game-theory approach, and outline the conditions in which evolutionary equilibria cannot be maintained. Evidence from studies of biological interactions seems to support the view that behaviour is often not at equilibrium. This also appears to be the case for many human cultural traits, which have spread rapidly despite the fact that they have a negative influence on reproduction.

Models of life: epigenetics, diversity and cycles.

PubMed

Sneppen, Kim

2017-04-01

This review emphasizes aspects of biology that can be understood through repeated applications of simple causal rules. The selected topics include perspectives on gene regulation, phage lambda development, epigenetics, microbial ecology, as well as model approaches to diversity and to punctuated equilibrium in evolution. Two outstanding features are repeatedly described. One is the minimal number of rules to sustain specific states of complex systems for a long time. The other is the collapse of such states and the subsequent dynamical cycle of situations that restitute the system to a potentially new metastable state.

Models of life: epigenetics, diversity and cycles

NASA Astrophysics Data System (ADS)

Sneppen, Kim

2017-04-01

This review emphasizes aspects of biology that can be understood through repeated applications of simple causal rules. The selected topics include perspectives on gene regulation, phage lambda development, epigenetics, microbial ecology, as well as model approaches to diversity and to punctuated equilibrium in evolution. Two outstanding features are repeatedly described. One is the minimal number of rules to sustain specific states of complex systems for a long time. The other is the collapse of such states and the subsequent dynamical cycle of situations that restitute the system to a potentially new metastable state.

Electric Circuit Model Analogy for Equilibrium Lattice Relaxation in Semiconductor Heterostructures

NASA Astrophysics Data System (ADS)

Kujofsa, Tedi; Ayers, John E.

2018-01-01

The design and analysis of semiconductor strained-layer device structures require an understanding of the equilibrium profiles of strain and dislocations associated with mismatched epitaxy. Although it has been shown that the equilibrium configuration for a general semiconductor strained-layer structure may be found numerically by energy minimization using an appropriate partitioning of the structure into sublayers, such an approach is computationally intense and non-intuitive. We have therefore developed a simple electric circuit model approach for the equilibrium analysis of these structures. In it, each sublayer of an epitaxial stack may be represented by an analogous circuit configuration involving an independent current source, a resistor, an independent voltage source, and an ideal diode. A multilayered structure may be built up by the connection of the appropriate number of these building blocks, and the node voltages in the analogous electric circuit correspond to the equilibrium strains in the original epitaxial structure. This enables analysis using widely accessible circuit simulators, and an intuitive understanding of electric circuits can easily be extended to the relaxation of strained-layer structures. Furthermore, the electrical circuit model may be extended to continuously-graded epitaxial layers by considering the limit as the individual sublayer thicknesses are diminished to zero. In this paper, we describe the mathematical foundation of the electrical circuit model, demonstrate its application to several representative structures involving In x Ga1- x As strained layers on GaAs (001) substrates, and develop its extension to continuously-graded layers. This extension allows the development of analytical expressions for the strain, misfit dislocation density, critical layer thickness and widths of misfit dislocation free zones for a continuously-graded layer having an arbitrary compositional profile. It is similar to the transition from circuit theory, using lumped circuit elements, to electromagnetics, using distributed electrical quantities. We show this development using first principles, but, in a more general sense, Maxwell's equations of electromagnetics could be applied.

A Particle Representation Model for the Deformation of Homogeneous Turbulence

NASA Technical Reports Server (NTRS)

Kassinos, S. C.; Reynolds, W. C.

1996-01-01

In simple flows, where the mean deformation rates are mild and the turbulence has time to come to equilibrium with the mean flow, the Reynolds stresses are determined by the applied strain rate. Hence in these flows, it is often adequate to use an eddy-viscosity representation. The modern family of kappa-epsilon models has been very useful in predicting near equilibrium turbulent flows, where the rms deformation rate S is small compared to the reciprocal time scale of the turbulence (epsilon/kappa). In modern engineering applications, turbulence models are quite often required to predict flows with very rapid deformations (large S kappa/epsilon). In these flows, the structure takes some time to respond and eddy viscosity models are inadequate. The response of turbulence to rapid deformations is given by rapid distortion theory (RDT). Under RDT the nonlinear effects due to turbulence-turbulence interactions are neglected in the governing equations, but even when linearized in this fashion, the governing equations are unclosed at the one-point level due to the non-locality of the pressure fluctuations.

A Theory of Age-Dependent Mutation and Senescence

PubMed Central

Moorad, Jacob A.; Promislow, Daniel E. L.

2008-01-01

Laboratory experiments show us that the deleterious character of accumulated novel age-specific mutations is reduced and made less variable with increased age. While theories of aging predict that the frequency of deleterious mutations at mutation–selection equilibrium will increase with the mutation's age of effect, they do not account for these age-related changes in the distribution of de novo mutational effects. Furthermore, no model predicts why this dependence of mutational effects upon age exists. Because the nature of mutational distributions plays a critical role in shaping patterns of senescence, we need to develop aging theory that explains and incorporates these effects. Here we propose a model that explains the age dependency of mutational effects by extending Fisher's geometrical model of adaptation to include a temporal dimension. Using a combination of simple analytical arguments and simulations, we show that our model predicts age-specific mutational distributions that are consistent with observations from mutation-accumulation experiments. Simulations show us that these age-specific mutational effects may generate patterns of senescence at mutation–selection equilibrium that are consistent with observed demographic patterns that are otherwise difficult to explain. PMID:18660535

General ecological models for human subsistence, health and poverty.

PubMed

Ngonghala, Calistus N; De Leo, Giulio A; Pascual, Mercedes M; Keenan, Donald C; Dobson, Andrew P; Bonds, Matthew H

2017-08-01

The world's rural poor rely heavily on their immediate natural environment for subsistence and suffer high rates of morbidity and mortality from infectious diseases. We present a general framework for modelling subsistence and health of the rural poor by coupling simple dynamic models of population ecology with those for economic growth. The models show that feedbacks between the biological and economic systems can lead to a state of persistent poverty. Analyses of a wide range of specific systems under alternative assumptions show the existence of three possible regimes corresponding to a globally stable development equilibrium, a globally stable poverty equilibrium and bistability. Bistability consistently emerges as a property of generalized disease-economic systems for about a fifth of the feasible parameter space. The overall proportion of parameters leading to poverty is larger than that resulting in healthy/wealthy development. All the systems are found to be most sensitive to human disease parameters. The framework highlights feedbacks, processes and parameters that are important to measure in studies of rural poverty to identify effective pathways towards sustainable development.

Incorporating water table dynamics in climate modeling: 1. Water table observations and equilibrium water table simulations

NASA Astrophysics Data System (ADS)

Fan, Ying; Miguez-Macho, Gonzalo; Weaver, Christopher P.; Walko, Robert; Robock, Alan

2007-05-01

Soil moisture is a key participant in land-atmosphere interactions and an important determinant of terrestrial climate. In regions where the water table is shallow, soil moisture is coupled to the water table. This paper is the first of a two-part study to quantify this coupling and explore its implications in the context of climate modeling. We examine the observed water table depth in the lower 48 states of the United States in search of salient spatial and temporal features that are relevant to climate dynamics. As a means to interpolate and synthesize the scattered observations, we use a simple two-dimensional groundwater flow model to construct an equilibrium water table as a result of long-term climatic and geologic forcing. Model simulations suggest that the water table depth exhibits spatial organization at watershed, regional, and continental scales, which may have implications for the spatial organization of soil moisture at similar scales. The observations suggest that water table depth varies at diurnal, event, seasonal, and interannual scales, which may have implications for soil moisture memory at these scales.

Equilibrium and Stability of a Pendulum in an Orbiting Spaceship.

ERIC Educational Resources Information Center

Blitzer, Leon

1979-01-01

Investigates the behavior of a simple pendulum attached to a fixed point inside a satellite moving in a circular orbit about the earth. It is found that the number of equilibrium positions depends on the length of the pendulum and the location of the point of attachment. (HM)

Ehrenfest's Lottery--Time and Entropy Maximization

ERIC Educational Resources Information Center

Ashbaugh, Henry S.

2010-01-01

Successful teaching of the Second Law of Thermodynamics suffers from limited simple examples linking equilibrium to entropy maximization. I describe a thought experiment connecting entropy to a lottery that mixes marbles amongst a collection of urns. This mixing obeys diffusion-like dynamics. Equilibrium is achieved when the marble distribution is…

A New Application for Radioimmunoassay: Measurement of Thermodynamic Constants.

ERIC Educational Resources Information Center

Angstadt, Carol N.; And Others

1983-01-01

Describes a laboratory experiment in which an equilibrium radioimmunoassay (RIA) is used to estimate thermodynamic parameters such as equilibrium constants. The experiment is simple and inexpensive, and it introduces a technique that is important in the clinical chemistry and research laboratory. Background information, procedures, and results are…

Theoretical analysis of Lumry-Eyring models in differential scanning calorimetry

PubMed Central

Sanchez-Ruiz, Jose M.

1992-01-01

A theoretical analysis of several protein denaturation models (Lumry-Eyring models) that include a rate-limited step leading to an irreversibly denatured state of the protein (the final state) has been carried out. The differential scanning calorimetry transitions predicted for these models can be broadly classified into four groups: situations A, B, C, and C′. (A) The transition is calorimetrically irreversible but the rate-limited, irreversible step takes place with significant rate only at temperatures slightly above those corresponding to the transition. Equilibrium thermodynamics analysis is permissible. (B) The transition is distorted by the occurrence of the rate-limited step; nevertheless, it contains thermodynamic information about the reversible unfolding of the protein, which could be obtained upon the appropriate data treatment. (C) The heat absorption is entirely determined by the kinetics of formation of the final state and no thermodynamic information can be extracted from the calorimetric transition; the rate-determining step is the irreversible process itself. (C′) same as C, but, in this case, the rate-determining step is a previous step in the unfolding pathway. It is shown that ligand and protein concentration effects on transitions corresponding to situation C (strongly rate-limited transitions) are similar to those predicted by equilibrium thermodynamics for simple reversible unfolding models. It has been widely held in recent literature that experimentally observed ligand and protein concentration effects support the applicability of equilibrium thermodynamics to irreversible protein denaturation. The theoretical analysis reported here disfavors this claim. PMID:19431826

Velocity-based planning of rapid elbow movements expands the control scheme of the equilibrium point hypothesis.

PubMed

Suzuki, Masataka; Yamazaki, Yoshihiko

2005-01-01

According to the equilibrium point hypothesis of voluntary motor control, control action of muscles is not explicitly computed, but rather arises as a consequence of interaction between moving equilibrium position, current kinematics and stiffness of the joint. This approach is attractive as it obviates the need to explicitly specify the forces controlling limb movements. However, many debatable aspects of this hypothesis remain in the manner of specification of the equilibrium point trajectory and muscle activation (or its stiffness), which elicits a restoring force toward the planned equilibrium trajectory. In this study, we expanded the framework of this hypothesis by assuming that the control system uses the velocity measure as the origin of subordinate variables scaling descending commands. The velocity command is translated into muscle control inputs by second order pattern generators, which yield reciprocal command and coactivation commands, and create alternating activation of the antagonistic muscles during movement and coactivation in the post-movement phase, respectively. The velocity command is also integrated to give a position command specifying a moving equilibrium point. This model is purely kinematics-dependent, since the descending commands needed to modulate the visco-elasticity of muscles are implicitly given by simple parametric specifications of the velocity command alone. The simulated movements of fast elbow single-joint movements corresponded well with measured data performed over a wide range of movement distances, in terms of both muscle excitations and kinematics. Our proposal on a synthesis for the equilibrium point approach and velocity command, may offer some insights into the control scheme of the single-joint arm movements.

Modeling of the merging of two colliding field reversed configuration plasmoids

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

Wang, Guanqiong; Wang, Xiaoguang; Li, Lulu

2016-06-15

The field reversed configuration (FRC) is one of the candidate plasma targets for the magneto-inertial fusion, and a high temperature FRC can be formed by using the collision-merging technology. Although the merging process and mechanism of FRC are quite complicated, it is thinkable to build a simple model to investigate the macroscopic equilibrium parameters including the density, the temperature and the separatrix volume, which may play an important role in the collision-merging process of FRC. It is quite interesting that the estimates of the related results based on our simple model are in agreement with the simulation results of amore » two-dimensional magneto-hydrodynamic code (MFP-2D), which has being developed by our group since the last couple of years, while these results can qualitatively fit the results of C-2 experiments by Tri-alpha energy company. On the other hand, the simple model can be used to investigate how to increase the density of the merged FRC. It is found that the amplification of the density depends on the poloidal flux-increase factor and the temperature increases with the translation speed of two plasmoids.« less

Collector modulation in high-voltage bipolar transistor in the saturation mode: Analytical approach

NASA Astrophysics Data System (ADS)

Dmitriev, A. P.; Gert, A. V.; Levinshtein, M. E.; Yuferev, V. S.

2018-04-01

A simple analytical model is developed, capable of replacing the numerical solution of a system of nonlinear partial differential equations by solving a simple algebraic equation when analyzing the collector resistance modulation of a bipolar transistor in the saturation mode. In this approach, the leakage of the base current into the emitter and the recombination of non-equilibrium carriers in the base are taken into account. The data obtained are in good agreement with the results of numerical calculations and make it possible to describe both the motion of the front of the minority carriers and the steady state distribution of minority carriers across the collector in the saturation mode.

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

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

Zaug, J M; Howard, W M; Fried, L E

2001-08-08

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition themore » kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Computational models are systematically improved with each addition of experimental data.« less

Molecular simulation of water removal from simple gases with zeolite NaA.

PubMed

Csányi, Eva; Ható, Zoltán; Kristóf, Tamás

2012-06-01

Water vapor removal from some simple gases using zeolite NaA was studied by molecular simulation. The equilibrium adsorption properties of H(2)O, CO, H(2), CH(4) and their mixtures in dehydrated zeolite NaA were computed by grand canonical Monte Carlo simulations. The simulations employed Lennard-Jones + Coulomb type effective pair potential models, which are suitable for the reproduction of thermodynamic properties of pure substances. Based on the comparison of the simulation results with experimental data for single-component adsorption at different temperatures and pressures, a modified interaction potential model for the zeolite is proposed. In the adsorption simulations with mixtures presented here, zeolite exhibits extremely high selectivity of water to the investigated weakly polar/non-polar gases demonstrating the excellent dehydration ability of zeolite NaA in engineering applications.

Shear thinning of the Lennard-Jones fluid by molecular dynamics

NASA Astrophysics Data System (ADS)

Heyes, David M.

1985-11-01

Extensive Molecular Dynamics, MD, calculations of the Lennard-Jones, LJ, rheological equation of state have been made. Non-equilibrium MD permits evaluation of shear thinning of the dense LJ liquid which adheres in behaviour quite closely with that of more complex “real molecules”. However, quantitative correspondence with simple analytic formulae for non-Newtonian behaviour used in the treatment of experimental data is hindered by poor prediction of certain key parameters. For example, at low shear rates, the equilibrium Newtonian viscosity and, at high shear rates, a limiting shear stress are often required. Both are difficult to obtain by simulation in the portion of the LJ phase diagram which exhibits significant shear thinning and using present techniques. Suggestions for improving the Eyring model for shear thinning are made.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis.

PubMed

Ghaani, Mohammad Reza; English, Niall J

2018-03-21

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Molecular-dynamics study of propane-hydrate dissociation: Fluctuation-dissipation and non-equilibrium analysis

NASA Astrophysics Data System (ADS)

Ghaani, Mohammad Reza; English, Niall J.

2018-03-01

Equilibrium and non-equilibrium molecular-dynamics (MD) simulations have been performed to investigate thermal-driven break-up of planar propane-hydrate interfaces in contact with liquid water over the 260-320 K range. Two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water, for comparison: a 001-direct surface cleavage and one with completed cages. Statistically significant differences in melting temperatures and initial break-up rates were observed between both interface types. Dissociation rates were observed to be strongly dependent on temperature, with higher rates at larger over-temperatures vis-à-vis melting. A simple coupled mass and heat transfer model, developed previously, was applied to fit the observed dissociation profiles, and this helps us to identify clearly two distinct hydrate-decomposition régimes; following a highly temperature-dependent break-up phase, a second well-defined stage is essentially independent of temperature, in which the remaining nanoscale, de facto two-dimensional system's lattice framework is intrinsically unstable. Further equilibrium MD-analysis of the two-phase systems at their melting point, with consideration of the relaxation times gleaned from the auto-correlation functions of fluctuations in a number of enclathrated guest molecules, led to statistically significant differences between the two surface-termination cases; a consistent correlation emerged in both cases between the underlying, non-equilibrium, thermal-driven dissociation rates sampled directly from melting with that from an equilibrium-MD fluctuation-dissipation approach.

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

DOE PAGES

Wang, Chi -Jen; Liu, Da -Jiang; Evans, James W.

2015-04-28

Threshold versions of Schloegl’s model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique valuemore » but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. As a result, mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.« less

Discontinuous non-equilibrium phase transition in a threshold Schloegl model for autocatalysis: Generic two-phase coexistence and metastability

NASA Astrophysics Data System (ADS)

Wang, Chi-Jen; Liu, Da-Jiang; Evans, James W.

2015-04-01

Threshold versions of Schloegl's model on a lattice, which involve autocatalytic creation and spontaneous annihilation of particles, can provide a simple prototype for discontinuous non-equilibrium phase transitions. These models are equivalent to so-called threshold contact processes. A discontinuous transition between populated and vacuum states can occur selecting a threshold of N ≥ 2 for the minimum number, N, of neighboring particles enabling autocatalytic creation at an empty site. Fundamental open questions remain given the lack of a thermodynamic framework for analysis. For a square lattice with N = 2, we show that phase coexistence occurs not at a unique value but for a finite range of particle annihilation rate (the natural control parameter). This generic two-phase coexistence also persists when perturbing the model to allow spontaneous particle creation. Such behavior contrasts both the Gibbs phase rule for thermodynamic systems and also previous analysis for this model. We find metastability near the transition corresponding to a non-zero effective line tension, also contrasting previously suggested critical behavior. Mean-field type analysis, extended to treat spatially heterogeneous states, further elucidates model behavior.

Direct Monte Carlo simulation of chemical reaction systems: Simple bimolecular reactions

NASA Astrophysics Data System (ADS)

Piersall, Shannon D.; Anderson, James B.

1991-07-01

In applications to several simple reaction systems we have explored a ``direct simulation'' method for predicting and understanding the behavior of gas phase chemical reaction systems. This Monte Carlo method, originated by Bird, has been found remarkably successful in treating a number of difficult problems in rarefied dynamics. Extension to chemical reactions offers a powerful tool for treating reaction systems with nonthermal distributions, with coupled gas-dynamic and reaction effects, with emission and adsorption of radiation, and with many other effects difficult to treat in any other way. The usual differential equations of chemical kinetics are eliminated. For a bimolecular reaction of the type A+B→C+D with a rate sufficiently low to allow a continued thermal equilibrium of reactants we find that direct simulation reproduces the expected second order kinetics. Simulations for a range of temperatures yield the activation energies expected for the reaction models specified. For faster reactions under conditions leading to a depletion of energetic reactant species, the expected slowing of reaction rates and departures from equilibrium distributions are observed. The minimum sample sizes required for adequate simulations are as low as 1000 molecules for these cases. The calculations are found to be simple and straightforward for the homogeneous systems considered. Although computation requirements may be excessively high for very slow reactions, they are reasonably low for fast reactions, for which nonequilibrium effects are most important.

AN INFORMATION-THEORETIC APPROACH TO OPTIMIZE JWST OBSERVATIONS AND RETRIEVALS OF TRANSITING EXOPLANET ATMOSPHERES

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

Howe, Alex R.; Burrows, Adam; Deming, Drake, E-mail: arhowe@umich.edu, E-mail: burrows@astro.princeton.edu, E-mail: ddeming@astro.umd.edu

We provide an example of an analysis to explore the optimization of observations of transiting hot Jupiters with the James Webb Space Telescope ( JWST ) to characterize their atmospheres based on a simple three-parameter forward model. We construct expansive forward model sets for 11 hot Jupiters, 10 of which are relatively well characterized, exploring a range of parameters such as equilibrium temperature and metallicity, as well as considering host stars over a wide range in brightness. We compute posterior distributions of our model parameters for each planet with all of the available JWST spectroscopic modes and several programs ofmore » combined observations and compute their effectiveness using the metric of estimated mutual information per degree of freedom. From these simulations, clear trends emerge that provide guidelines for designing a JWST observing program. We demonstrate that these guidelines apply over a wide range of planet parameters and target brightnesses for our simple forward model.« less

Disordering of ultra thin WO3 films by high-energy ions

NASA Astrophysics Data System (ADS)

Matsunami, N.; Kato, M.; Sataka, M.; Okayasu, S.

2017-10-01

We have studied disordering or atomic structure modification of ultra thin WO3 films under impact of high-energy ions with non-equilibrium and equilibrium charge incidence, by means of X-ray diffraction (XRD). WO3 films were prepared by thermal oxidation of W deposited on MgO substrate. Film thickness obtained by Rutherford backscattering spectrometry (RBS) is as low as 2 nm. Smoothness of film surface was observed by atomic force microscopy. It is found that the ratio of XRD intensity degradation per 90 MeV Ni+10 ion (the incident charge is lower than the equilibrium charge) to that per 90 MeV Ni ion with the equilibrium charge depends on the film thickness. Also, film thickness dependence is observed for 100 MeV Xe+14. By comparison of the experimental result with a simple model calculation based on the assumption that the mean charge of ions along the depth follows a saturation curve with power-law approximation to the charge dependent electronic stopping power, the characteristic length attaining the equilibrium charge is obtained to be ∼7 nm for 90 MeV Ni+10 ion incidence or the electron loss cross section of ∼1016 cm2, demonstrating that disordering of ultra WO3 films has been observed and a fundamental quantity can be derived through material modification.

Relationships between self-diffusivity, packing fraction, and excess entropy in simple bulk and confined fluids.

PubMed

Mittal, Jeetain; Errington, Jeffrey R; Truskett, Thomas M

2007-08-30

Static measures such as density and entropy, which are intimately connected to structure, have featured prominently in modern thinking about the dynamics of the liquid state. Here, we explore the connections between self-diffusivity, density, and excess entropy for two of the most widely used model "simple" liquids, the equilibrium Lennard-Jones and square-well fluids, in both bulk and confined environments. We find that the self-diffusivity data of the Lennard-Jones fluid can be approximately collapsed onto a single curve (i) versus effective packing fraction and (ii) in appropriately reduced form versus excess entropy, as suggested by two well-known scaling laws. Similar data collapse does not occur for the square-well fluid, a fact that can be understood on the basis of the nontrivial effects that temperature has on its static structure. Nonetheless, we show that the implications of confinement for the self-diffusivity of both of these model fluids, over a broad range of equilibrium conditions, can be predicted on the basis of knowledge of the bulk fluid behavior and either the effective packing fraction or the excess entropy of the confined fluid. Excess entropy is perhaps the most preferable route due to its superior predictive ability and because it is a standard, unambiguous thermodynamic quantity that can be readily predicted via classical density functional theories of inhomogeneous fluids.

Geometry of Cournot-Nash Equilibrium with Application to Commons and Anticommons

ERIC Educational Resources Information Center

D'Agata, Antonio

2010-01-01

The author develops a simple geometric analysis of Cournot-Nash equilibrium in the price-quantity space by exploiting the economic content of the first-order condition. The approach makes it clear that strategic interdependency in oligopoly originates from externalities among producers. This explains why cartels are unstable and casts oligopoly…

Inventory Control: A Small Electronic Device for Studying Chemical Kinetics.

ERIC Educational Resources Information Center

Perez-Rodriguez, A. L.; Calvo-Aguilar, J. L.

1984-01-01

Shows how the rate of reaction can be studied using a simple electronic device that overcomes the difficulty students encounter in solving the differential equations describing chemical equilibrium. The device, used in conjunction with an oscilloscope, supplies the voltages that represent the chemical variables that take part in the equilibrium.…

Development of an alkaline/surfactant/polymer compositional reservoir simulator

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

Bhuyan, D.

1989-01-01

The mathematical formulation of a generalized three-dimensional compositional reservoir simulator for high-pH chemical flooding processes is presented in this work. The model assumes local thermodynamic equilibrium with respect to both reaction chemistry and phase behavior and calculates equilibrium electrolyte and phase compositions as a function of time and position. The reaction chemistry considers aqueous electrolytic chemistry, precipitation/dissolution of minerals, ion exchange reactions on matrix surface, reaction of acidic components of crude oil with the bases in the aqueous solution and cation exchange reactions with the micelles. The simulator combines this detailed reaction chemistry associated with these processes with the extensivemore » physical and flow property modeling schemes of an existing chemical flood simulator (UTCHEM) to model the multiphase, multidimensional displacement processes. The formulation of the chemical equilibrium model is quite general and is adaptable to simulate a variety of chemical descriptions. In addition to its use in the simulation of high-pH chemical flooding processes, the model will find application in the simulation of other reactive flow problems like the ground water contamination, reinjection of produced water, chemical waste disposal, etc. in one, two or three dimensions and under multiphase flow conditions. In this work, the model is used to simulate several hypothetical cases of high-pH chemical floods, which include cases from a simple alkaline preflush of a micellar/polymer flood to surfactant enhanced alkaline-polymer flooding and the results are analyzed. Finally, a few published alkaline, alkaline-polymer and surfactant-alkaline-polymer corefloods are simulated and compared with the experimental results.« less

Pasta nucleosynthesis: Molecular dynamics simulations of nuclear statistical equilibrium

NASA Astrophysics Data System (ADS)

Caplan, M. E.; Schneider, A. S.; Horowitz, C. J.; Berry, D. K.

2015-06-01

Background: Exotic nonspherical nuclear pasta shapes are expected in nuclear matter at just below saturation density because of competition between short-range nuclear attraction and long-range Coulomb repulsion. Purpose: We explore the impact nuclear pasta may have on nucleosynthesis during neutron star mergers when cold dense nuclear matter is ejected and decompressed. Methods: We use a hybrid CPU/GPU molecular dynamics (MD) code to perform decompression simulations of cold dense matter with 51 200 and 409 600 nucleons from 0.080 fm-3 down to 0.00125 fm-3 . Simulations are run for proton fractions YP= 0.05, 0.10, 0.20, 0.30, and 0.40 at temperatures T = 0.5, 0.75, and 1.0 MeV. The final composition of each simulation is obtained using a cluster algorithm and compared to a constant density run. Results: Size of nuclei in the final state of decompression runs are in good agreement with nuclear statistical equilibrium (NSE) models for temperatures of 1 MeV while constant density runs produce nuclei smaller than the ones obtained with NSE. Our MD simulations produces unphysical results with large rod-like nuclei in the final state of T =0.5 MeV runs. Conclusions: Our MD model is valid at higher densities than simple nuclear statistical equilibrium models and may help determine the initial temperatures and proton fractions of matter ejected in mergers.

Nonlinear transient analysis by energy minimization: A theoretical basis for the ACTION computer code. [predicting the response of a lightweight aircraft during a crash

NASA Technical Reports Server (NTRS)

Kamat, M. P.

1980-01-01

The formulation basis for establishing the static or dynamic equilibrium configurations of finite element models of structures which may behave in the nonlinear range are provided. With both geometric and time independent material nonlinearities included, the development is restricted to simple one and two dimensional finite elements which are regarded as being the basic elements for modeling full aircraft-like structures under crash conditions. Representations of a rigid link and an impenetrable contact plane are added to the deformation model so that any number of nodes of the finite element model may be connected by a rigid link or may contact the plane. Equilibrium configurations are derived as the stationary conditions of a potential function of the generalized nodal variables of the model. Minimization of the nonlinear potential function is achieved by using the best current variable metric update formula for use in unconstrained minimization. Powell's conjugate gradient algorithm, which offers very low storage requirements at some slight increase in the total number of calculations, is the other alternative algorithm to be used for extremely large scale problems.

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.

Collective states in social systems with interacting learning agents

NASA Astrophysics Data System (ADS)

Semeshenko, Viktoriya; Gordon, Mirta B.; Nadal, Jean-Pierre

2008-08-01

We study the implications of social interactions and individual learning features on consumer demand in a simple market model. We consider a social system of interacting heterogeneous agents with learning abilities. Given a fixed price, agents repeatedly decide whether or not to buy a unit of a good, so as to maximize their expected utilities. This model is close to Random Field Ising Models, where the random field corresponds to the idiosyncratic willingness to pay. We show that the equilibrium reached depends on the nature of the information agents use to estimate their expected utilities. It may be different from the systems’ Nash equilibria.

Non-equilibrium surface tension of the vapour-liquid interface of active Lennard-Jones particles

NASA Astrophysics Data System (ADS)

Paliwal, Siddharth; Prymidis, Vasileios; Filion, Laura; Dijkstra, Marjolein

2017-08-01

We study a three-dimensional system of self-propelled Brownian particles interacting via the Lennard-Jones potential. Using Brownian dynamics simulations in an elongated simulation box, we investigate the steady states of vapour-liquid phase coexistence of active Lennard-Jones particles with planar interfaces. We measure the normal and tangential components of the pressure tensor along the direction perpendicular to the interface and verify mechanical equilibrium of the two coexisting phases. In addition, we determine the non-equilibrium interfacial tension by integrating the difference of the normal and tangential components of the pressure tensor and show that the surface tension as a function of strength of particle attractions is well fitted by simple power laws. Finally, we measure the interfacial stiffness using capillary wave theory and the equipartition theorem and find a simple linear relation between surface tension and interfacial stiffness with a proportionality constant characterized by an effective temperature.

A Simple Global View of Fuel Burnup

NASA Astrophysics Data System (ADS)

Sekimoto, Hiroshi

2017-01-01

Reactor physics and fuel burnup are discussed in order to obtain a simple global view of the effects of nuclear reactor characteristics to fuel cycle system performance. It may provide some idea of free thinking and overall vision, though it is still a small part of nuclear energy system. At the beginning of this lecture, governing equations for nuclear reactors are presented. Since the set of these equations is so big and complicated, it is simplified by imposing some extreme conditions and the nuclear equilibrium equation is derived. Some features of future nuclear equilibrium state are obtained by solving this equation. The contribution of a nucleus charged into reactor core to the system performance indexes such as criticality is worth for understanding the importance of each nuclide. It is called nuclide importance and can be evaluated by using the equations adjoint to the nuclear equilibrium equation. Examples of some importances and their application to criticalily search problem are presented.

Simple model of inhibition of chain-branching combustion processes

NASA Astrophysics Data System (ADS)

Babushok, Valeri I.; Gubernov, Vladimir V.; Minaev, Sergei S.; Miroshnichenko, Taisia P.

2017-11-01

A simple kinetic model has been suggested to describe the inhibition and extinction of flame propagation in reaction systems with chain-branching reactions typical for hydrocarbon systems. The model is based on the generalised model of the combustion process with chain-branching reaction combined with the one-stage reaction describing the thermal mode of flame propagation with the addition of inhibition reaction steps. Inhibitor addition suppresses the radical overshoot in flame and leads to the change of reaction mode from the chain-branching reaction to a thermal mode of flame propagation. With the increase of inhibitor the transition of chain-branching mode of reaction to the reaction with straight-chains (non-branching chain reaction) is observed. The inhibition part of the model includes a block of three reactions to describe the influence of the inhibitor. The heat losses are incorporated into the model via Newton cooling. The flame extinction is the result of the decreased heat release of inhibited reaction processes and the suppression of radical overshoot with the further decrease of the reaction rate due to the temperature decrease and mixture dilution. A comparison of the results of modelling laminar premixed methane/air flames inhibited by potassium bicarbonate (gas phase model, detailed kinetic model) with the results obtained using the suggested simple model is presented. The calculations with the detailed kinetic model demonstrate the following modes of combustion process: (1) flame propagation with chain-branching reaction (with radical overshoot, inhibitor addition decreases the radical overshoot down to the equilibrium level); (2) saturation of chemical influence of inhibitor, and (3) transition to thermal mode of flame propagation (non-branching chain mode of reaction). The suggested simple kinetic model qualitatively reproduces the modes of flame propagation with the addition of the inhibitor observed using detailed kinetic models.

A mathematical model of the structure and evolution of small scale discrete auroral arcs

NASA Technical Reports Server (NTRS)

Seyler, C. E.

1990-01-01

A three dimensional fluid model which includes the dispersive effect of electron inertia is used to study the nonlinear macroscopic plasma dynamics of small scale discrete auroral arcs within the auroral acceleration zone and ionosphere. The motion of the Alfven wave source relative to the magnetospheric and ionospheric plasma forms an oblique Alfven wave which is reflected from the topside ionosphere by the negative density gradient. The superposition of the incident and reflected wave can be described by a steady state analytical solution of the model equations with the appropriate boundary conditions. This two dimensional discrete auroral arc equilibrium provides a simple explanation of auroral acceleration associated with the parallel electric field. Three dimensional fully nonlinear numerical simulations indicate that the equilibrium arc configuration evolves three dimensionally through collisionless tearing and reconnection of the current layer. The interaction of the perturbed flow and the transverse magnetic field produces complex transverse structure that may be the origin of the folds and curls observed to be associated with small scale discrete arcs.

Description of two-metal biosorption equilibria by Langmuir-type models

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

Chong, K.H.; Volesky, B.

A biosorbent prepared from Ascophyllum nodosum seaweed biomass, FCAN2, was examined for its sorption capacity. Equilibrium batch sorption studies were performed using two-metal systems containing either (Cu+Zn), (Cu+Cd), or (Zn+Cd). In the evaluation of the two-metal sorption system performance, simple isotherm curves had to be replaced by three-dimensional sorption isotherm surfaces. In order to describe the isotherm surfaces mathematically, three Langmuir-type models were evaluated. The apparent one-parameter Langmuir constant (b) was used to quantify FCAN2 ``affinity`` for one metal in the presence of another one. The uptake of Zn decreased drastically when Cu of Cd were present. The uptake ofmore » Cd was much more sensitive to the presence of Cu than to that of Zn. The presence of Cd and Zn alter the ``affinity`` of FCAN2 for Cu the least at high Cu equilibrium concentrations. The mathematical model of the two-metal sorption system enabled quantitative estimation of one-metal (bio)sorption inhibition due to the influence of a second metal.« less

Impact of immigrants on a multi-agent economical system

PubMed Central

Razakanirina, Ranaivo; Groen, Derek

2018-01-01

We consider a multi-agent model of a simple economical system and study the impacts of a wave of immigrants on the stability of the system. Our model couples a labor market with a goods market. We first create a stable economy with N agents and study the impact of adding n new workers in the system. The time to reach a new equilibrium market is found to obey a power law in n. The new wages and market prices are observed to decrease as 1/n, whereas the wealth of agents remains unchanged. PMID:29795633

Rate coefficients of exchange reactions accounting for vibrational excitation of reagents and products

NASA Astrophysics Data System (ADS)

Kustova, E. V.; Savelev, A. S.; Kunova, O. V.

2018-05-01

Theoretical models for the vibrational state-resolved Zeldovich reaction are assessed by comparison with the results of quasi-classical trajectory (QCT) calculations. An error in the model of Aliat is corrected; the model is generalized taking into account NO vibrational states. The proposed model is fairly simple and can be easily implemented to the software for non-equilibrium flow modeling. It provides a good agreement with the QCT rate coefficients in the whole range of temperatures and reagent/product vibrational states. The developed models are tested in simulations of vibrational and chemical relaxation of air mixture behind a shock wave. The importance of accounting for excitated NO vibrational states and accurate prediction of Zeldovich reactions rates is shown.

Statistical mechanics of homogeneous partly pinned fluid systems.

PubMed

Krakoviack, Vincent

2010-12-01

The homogeneous partly pinned fluid systems are simple models of a fluid confined in a disordered porous matrix obtained by arresting randomly chosen particles in a one-component bulk fluid or one of the two components of a binary mixture. In this paper, their configurational properties are investigated. It is shown that a peculiar complementarity exists between the mobile and immobile phases, which originates from the fact that the solid is prepared in presence of and in equilibrium with the adsorbed fluid. Simple identities follow, which connect different types of configurational averages, either relative to the fluid-matrix system or to the bulk fluid from which it is prepared. Crucial simplifications result for the computation of important structural quantities, both in computer simulations and in theoretical approaches. Finally, possible applications of the model in the field of dynamics in confinement or in strongly asymmetric mixtures are suggested.

Detonation Product EOS Studies: Using ISLS to Refine Cheetah

NASA Astrophysics Data System (ADS)

Zaug, J. M.; Howard, W. M.; Fried, L. E.; Hansen, D. W.

2002-07-01

Knowledge of an effective interatomic potential function underlies any effort to predict or rationalize the properties of solids and liquids. The experiments we undertake are directed towards determination of equilibrium and dynamic properties of simple fluids at densities sufficiently high that traditional computational methods and semi-empirical forms successful at ambient conditions may require reconsideration. In this paper we present high-pressure and temperature experimental sound speed data on a simple fluid, methanol. Impulsive Stimulated Light Scattering (ISLS) conducted on diamond-anvil cell (DAC) encapsulated samples offers an experimental approach to determine cross-pair potential interactions through equation of state determinations. In addition the kinetics of structural relaxation in fluids can be studied. We compare our experimental results with our thermochemical computational model Cheetah. Experimentally grounded computational models provide a good basis to confidently understand the chemical nature of reactions at extreme conditions.

Mechano-genetic DNA hydrogels as a simple, reconstituted model to probe the effect of active fluctuations on gene transcription

NASA Astrophysics Data System (ADS)

Nguyen, Dan; Saleh, Omar

Active fluctuations - non-directed fluctuations attributable, not to thermal energy, but to non-equilibrium processes - are thought to influence biology by increasing the diffusive motion of biomolecules. Dense DNA regions within cells (i.e. chromatin) are expected to exhibit such phenomena, as they are cross-linked networks that continually experience propagating forces arising from dynamic cellular activity. Additional agitation within these gene-encoding DNA networks could have potential genetic consequences. By changing the local mobility of transcriptional machinery and regulatory proteins towards/from their binding sites, and thereby influencing transcription rates, active fluctuations could prove to be a physical means of modulating gene expression. To begin probing this effect, we construct genetic DNA hydrogels, as a simple, reconstituted model of chromatin, and quantify transcriptional output from these hydrogels in the presence/absence of active fluctuations.

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

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

Shen, Vincent K., E-mail: vincent.shen@nist.gov; Siderius, Daniel W.

2014-06-28

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phasemore » transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called “breathing” of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.« less

Elucidating the effects of adsorbent flexibility on fluid adsorption using simple models and flat-histogram sampling methods

NASA Astrophysics Data System (ADS)

Shen, Vincent K.; Siderius, Daniel W.

2014-06-01

Using flat-histogram Monte Carlo methods, we investigate the adsorptive behavior of the square-well fluid in two simple slit-pore-like models intended to capture fundamental characteristics of flexible adsorbent materials. Both models require as input thermodynamic information about the flexible adsorbent material itself. An important component of this work involves formulating the flexible pore models in the appropriate thermodynamic (statistical mechanical) ensembles, namely, the osmotic ensemble and a variant of the grand-canonical ensemble. Two-dimensional probability distributions, which are calculated using flat-histogram methods, provide the information necessary to determine adsorption thermodynamics. For example, we are able to determine precisely adsorption isotherms, (equilibrium) phase transition conditions, limits of stability, and free energies for a number of different flexible adsorbent materials, distinguishable as different inputs into the models. While the models used in this work are relatively simple from a geometric perspective, they yield non-trivial adsorptive behavior, including adsorption-desorption hysteresis solely due to material flexibility and so-called "breathing" of the adsorbent. The observed effects can in turn be tied to the inherent properties of the bare adsorbent. Some of the effects are expected on physical grounds while others arise from a subtle balance of thermodynamic and mechanical driving forces. In addition, the computational strategy presented here can be easily applied to more complex models for flexible adsorbents.

Derivation of the Second Law of Thermodynamics from Boltzmann's Distribution Law.

ERIC Educational Resources Information Center

Nelson, P. G.

1988-01-01

Shows how the thermodynamic condition for equilibrium in an isolated system can be derived by the application of Boltzmann's law to a simple physical system. States that this derivation could be included in an introductory course on chemical equilibrium to help prepare students for a statistical mechanical treatment presented in the curriculum.…

A Simple Method to Calculate the Temperature Dependence of the Gibbs Energy and Chemical Equilibrium Constants

ERIC Educational Resources Information Center

Vargas, Francisco M.

2014-01-01

The temperature dependence of the Gibbs energy and important quantities such as Henry's law constants, activity coefficients, and chemical equilibrium constants is usually calculated by using the Gibbs-Helmholtz equation. Although, this is a well-known approach and traditionally covered as part of any physical chemistry course, the required…

Holographic equipartition and the maximization of entropy

NASA Astrophysics Data System (ADS)

Krishna, P. B.; Mathew, Titus K.

2017-09-01

The accelerated expansion of the Universe can be interpreted as a tendency to satisfy holographic equipartition. It can be expressed by a simple law, Δ V =Δ t (Nsurf-ɛ Nbulk) , where V is the Hubble volume in Planck units, t is the cosmic time in Planck units, and Nsurf /bulk is the number of degrees of freedom on the horizon/bulk of the Universe. We show that this holographic equipartition law effectively implies the maximization of entropy. In the cosmological context, a system that obeys the holographic equipartition law behaves as an ordinary macroscopic system that proceeds to an equilibrium state of maximum entropy. We consider the standard Λ CDM model of the Universe and show that it is consistent with the holographic equipartition law. Analyzing the entropy evolution, we find that it also proceeds to an equilibrium state of maximum entropy.

Effects of rotational symmetry breaking in polymer-coated nanopores

NASA Astrophysics Data System (ADS)

Osmanović, D.; Kerr-Winter, M.; Eccleston, R. C.; Hoogenboom, B. W.; Ford, I. J.

2015-01-01

The statistical theory of polymers tethered around the inner surface of a cylindrical channel has traditionally employed the assumption that the equilibrium density of the polymers is independent of the azimuthal coordinate. However, simulations have shown that this rotational symmetry can be broken when there are attractive interactions between the polymers. We investigate the phases that emerge in these circumstances, and we quantify the effect of the symmetry assumption on the phase behavior of the system. In the absence of this assumption, one can observe large differences in the equilibrium densities between the rotationally symmetric case and the non-rotationally symmetric case. A simple analytical model is developed that illustrates the driving thermodynamic forces responsible for this symmetry breaking. Our results have implications for the current understanding of the behavior of polymers in cylindrical nanopores.

Large-scale density structures in the outer heliosphere

NASA Technical Reports Server (NTRS)

Belcher, J. W.; Lazarus, A. J.; Mcnutt, R. L., Jr.; Gordon, G. S., Jr.

1993-01-01

The Plasma Science experiment on the Voyager 2 spacecraft has measured the solar wind density from 1 to 38 AU. Over this distance, the solar wind density decreases as the inverse square of the heliocentric distance. However, there are large variations in this density at a given radius. Such changes in density are the dominant cause of changes in the solar wind ram pressure in the outer heliosphere and can cause large perturbations in the location of the termination shock of the solar wind. Following a simple model suggested by Suess, we study the non-equilibrium, dynamic location of the termination shock as it responds to these pressure changes. The results of this study suggest that the termination shock is rarely if ever at its equilibrium distance and may depart from that distance by as much as 50 AU at times.

Effects of rotational symmetry breaking in polymer-coated nanopores

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

Osmanović, D.; Hoogenboom, B. W.; Ford, I. J.

2015-01-21

The statistical theory of polymers tethered around the inner surface of a cylindrical channel has traditionally employed the assumption that the equilibrium density of the polymers is independent of the azimuthal coordinate. However, simulations have shown that this rotational symmetry can be broken when there are attractive interactions between the polymers. We investigate the phases that emerge in these circumstances, and we quantify the effect of the symmetry assumption on the phase behavior of the system. In the absence of this assumption, one can observe large differences in the equilibrium densities between the rotationally symmetric case and the non-rotationally symmetricmore » case. A simple analytical model is developed that illustrates the driving thermodynamic forces responsible for this symmetry breaking. Our results have implications for the current understanding of the behavior of polymers in cylindrical nanopores.« less

Competition between crystallization and glassification for particles with short-ranged attraction. Possible applications to protein crystallization

NASA Astrophysics Data System (ADS)

Zaccarelli, E.; Sciortino, F.; Tartaglia, P.; Foffi, G.; McCullagh, G. D.; Lawlor, A.; Dawson, K. A.

2002-11-01

We discuss the phase behaviour of spherical hard-core particles, with an attractive potential, as described by a hard-core Yukawa model. The ratio of the range of the attraction to the diameter of the particles is an important control parameter of the problem. Upon decreasing the range of the attraction, the phase diagram changes quite significantly, with the liquid-gas transition becoming metastable, and the crystal being in equilibrium with the fluid, with no intervening liquid. We also study the glass transition lines and, crucially, find that the situation, being very simple for pure repulsive potentials, becomes much richer in competition between glass and crystal phases for short-range attractions. Also a transition between attractive and repulsive glass appears somewhat in analogy with the isostructural equilibrium transition between two crystals.

Plasma transport in the Io torus - The importance of microscopic diffusion

NASA Technical Reports Server (NTRS)

Mei, YI; Thorne, Richard M.

1991-01-01

This paper considers the question of whether the distribution of mass in the Io plasma torus is consistent with the concept of interchange eddy transport. Specifically, the flux tube content exhibits a gradual decrease with increasing radial distance from the source near Io without any evidence for substantial density irregularity associated with the plasma source or loss. Using a simple one-dimensional numerical model to simulate macroscopic interchange eddy transport, it is demonstrated that this smooth equilibrium distribution of mass can occur but only with the inclusion of a minimal level of small scale microscopic mixing at a rate approaching Bohm diffusion. Otherwise, the system exhibits a chaotic appearance which never approaches an equilibrium distribution. Various physical mechanisms for the microscopic diffusion process which is required to provide a sufficiently rapid mixing of material between the macroscopic eddies are discussed.

Three-dimensional lattice Boltzmann model for compressible flows.

PubMed

Sun, Chenghai; Hsu, Andrew T

2003-07-01

A three-dimensional compressible lattice Boltzmann model is formulated on a cubic lattice. A very large particle-velocity set is incorporated in order to enable a greater variation in the mean velocity. Meanwhile, the support set of the equilibrium distribution has only six directions. Therefore, this model can efficiently handle flows over a wide range of Mach numbers and capture shock waves. Due to the simple form of the equilibrium distribution, the fourth-order velocity tensors are not involved in the formulation. Unlike the standard lattice Boltzmann model, no special treatment is required for the homogeneity of fourth-order velocity tensors on square lattices. The Navier-Stokes equations were recovered, using the Chapman-Enskog method from the Bhatnagar-Gross-Krook (BGK) lattice Boltzmann equation. The second-order discretization error of the fluctuation velocity in the macroscopic conservation equation was eliminated by means of a modified collision invariant. The model is suitable for both viscous and inviscid compressible flows with or without shocks. Since the present scheme deals only with the equilibrium distribution that depends only on fluid density, velocity, and internal energy, boundary conditions on curved wall are easily implemented by an extrapolation of macroscopic variables. To verify the scheme for inviscid flows, we have successfully simulated a three-dimensional shock-wave propagation in a box and a normal shock of Mach number 10 over a wedge. As an application to viscous flows, we have simulated a flat plate boundary layer flow, flow over a cylinder, and a transonic flow over a NACA0012 airfoil cascade.

The free energies of partially open coronal magnetic fields

NASA Technical Reports Server (NTRS)

Low, B. C.; Smith, D. F.

1993-01-01

A simple model of the low corona is examined in terms of a static polytropic atmosphere in equilibrium with a global magnetic field. The question posed is whether magnetostatic states with partially open magnetic fields may contain magnetic energies in excess of those in fully open magnetic fields. Based on the analysis presented here, it is concluded that the cross-field electric currents in the pre-eruption corona are a viable source of the bulk of the energies in a mass ejection and its associated flare.

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

Sivak, David; Crooks, Gavin

A fundamental problem in modern thermodynamics is how a molecular-scale machine performs useful work, while operating away from thermal equilibrium without excessive dissipation. To this end, we derive a friction tensor that induces a Riemannian manifold on the space of thermodynamic states. Within the linear-response regime, this metric structure controls the dissipation of finite-time transformations, and bestows optimal protocols with many useful properties. We discuss the connection to the existing thermodynamic length formalism, and demonstrate the utility of this metric by solving for optimal control parameter protocols in a simple nonequilibrium model.

Surface tension profiles in vertical soap films

NASA Astrophysics Data System (ADS)

Adami, N.; Caps, H.

2015-01-01

Surface tension profiles in vertical soap films are experimentally investigated. Measurements are performed by introducing deformable elastic objets in the films. The shape adopted by those objects once set in the film is related to the surface tension value at a given vertical position by numerically solving the adapted elasticity equations. We show that the observed dependency of the surface tension versus the vertical position is predicted by simple modeling that takes into account the mechanical equilibrium of the films coupled to previous thickness measurements.

The coupled effects of chemistry and diffusion on the stratospheric ozone reduction

NASA Technical Reports Server (NTRS)

Gupta, R. N.; Grose, W. L.

1980-01-01

The effect of diffusive-mixing on O3-depletion is estimated using the five-step chemistry model. The coupled treatment uses an equilibrium turbulence field and retains the key features of the kinetics while keeping the chemistry simple. Results indicate that those calculations of Hilst and Donaldson (1973) employing the conservation of NO2/NO will yield erroneous results, and it is found that any significant level of turbulence will reduce the severity of the NOx catalytic cycle for O3 destruction.

Attenuation of landfill leachate by UK Triassic sandstone aquifer materials. 1. Fate of inorganic pollutants in laboratory columns

NASA Astrophysics Data System (ADS)

Thornton, Steven F.; Tellam, John H.; Lerner, David N.

2000-05-01

The attenuation of inorganic contaminants in acetogenic and methanogenic landfill leachate by calcareous and carbonate-deficient, oxide-rich Triassic sandstone aquifer materials from the English Midlands was examined in laboratory columns. Aqueous equilibrium speciation modelling, simple transport modelling and chemical mass balance approaches are used to evaluate the key processes and aquifer geochemical properties controlling contaminant fate. The results indicate that leachate-rock interactions are dominated by ion-exchange processes, acid-base and redox reactions and sorption/precipitation of metal species. Leachate NH 4 is attenuated by cation exchange with the aquifer sediments; however, NH 4 migration could be described with a simple model using retardation factors. Organic acids in the acetogenic leachate buffered the system pH at low levels during flushing of the calcareous aquifer material. In contrast, equilibrium with Al oxyhydroxide phases initially buffered pH (˜4.5) during flushing of the carbonate-deficient sandstone with methanogenic leachate. This led to the mobilisation of sorbed and oxide-bound heavy metals from the aquifer sediment which migrated as a concentrated pulse at the leachate front. Abiotic reductive dissolution of Mn oxyhydroxides on each aquifer material by leachate Fe 2+ maintains high concentrations of dissolved Mn and buffers the leachate inorganic redox system. This feature is analogous to the Mn-reducing zones found in leachate plumes and in the experiments provides a sink for the leachate Fe load and other heavy metals. The availability of reactive solid phase Mn oxyhydroxides limits the duration of redox buffering and Fe attenuation by these aquifer sediments. Aquifer pH and redox buffering capacity exert a fundamental influence on leachate inorganic contaminant fate in these systems. The implications for the assessment of aquifer vulnerability at landfills are discussed and simple measurements of aquifer properties which may improve the prediction of contaminant attenuation are outlined.

Statistical mechanics of simple models of protein folding and design.

PubMed Central

Pande, V S; Grosberg, A Y; Tanaka, T

1997-01-01

It is now believed that the primary equilibrium aspects of simple models of protein folding are understood theoretically. However, current theories often resort to rather heavy mathematics to overcome some technical difficulties inherent in the problem or start from a phenomenological model. To this end, we take a new approach in this pedagogical review of the statistical mechanics of protein folding. The benefit of our approach is a drastic mathematical simplification of the theory, without resort to any new approximations or phenomenological prescriptions. Indeed, the results we obtain agree precisely with previous calculations. Because of this simplification, we are able to present here a thorough and self contained treatment of the problem. Topics discussed include the statistical mechanics of the random energy model (REM), tests of the validity of REM as a model for heteropolymer freezing, freezing transition of random sequences, phase diagram of designed ("minimally frustrated") sequences, and the degree to which errors in the interactions employed in simulations of either folding and design can still lead to correct folding behavior. Images FIGURE 2 FIGURE 3 FIGURE 4 FIGURE 6 PMID:9414231

A novel and simple model of the uptake of organic chemicals by vegetation from air and soil.

PubMed

Hung, H; Mackay, D

1997-09-01

A novel and simple three-compartment fugacity model has been developed to predict the kinetics and equilibria of the uptake of organic chemicals in herbaceous agricultural plants at various times, including the time of harvest using only readily available input data. The chemical concentration in each of the three plant compartments leaf, stem which includes fruits and seeds, and root) is expressed as a function of both time and chemical concentrations in soil and air. The model was developed using the fugacity concept; however, the final expressions are presented in terms of concentrations in soil and air, equilibrium partition coefficients and a set of transport and transformation half-lives. An illustrative application of the model is presented which describes the uptake of bromacil by a soybean plant under hydroponic conditions. The model, which is believed to give acceptably accurate prediction of the distribution of chemicals among plant tissues, air and soil, may be used for the assessment of exposure to, and risk from contaminants consumed either directly from vegetation or indirectly in natural and agricultural food chains.

Simple phenomenological modeling of transition-region capacitance of forward-biased p-n junction diodes and transistor diodes

NASA Technical Reports Server (NTRS)

Lindholm, F. A.

1982-01-01

The derivation of a simple expression for the capacitance C(V) associated with the transition region of a p-n junction under a forward bias is derived by phenomenological reasoning. The treatment of C(V) is based on the conventional Shockley equations, and simpler expressions for C(V) result that are in general accord with the previous analytical and numerical results. C(V) consists of two components resulting from changes in majority carrier concentration and from free hole and electron accumulation in the space-charge region. The space-charge region is conceived as the intrinsic region of an n-i-p structure for a space-charge region markedly wider than the extrinsic Debye lengths at its edges. This region is excited in the sense that the forward bias creates hole and electron densities orders of magnitude larger than those in equilibrium. The recent Shirts-Gordon (1979) modeling of the space-charge region using a dielectric response function is contrasted with the more conventional Schottky-Shockley modeling.

The allele-frequency spectrum in a decoupled Moran model with mutation, drift, and directional selection, assuming small mutation rates.

PubMed

Vogl, Claus; Clemente, Florian

2012-05-01

We analyze a decoupled Moran model with haploid population size N, a biallelic locus under mutation and drift with scaled forward and backward mutation rates θ(1)=μ(1)N and θ(0)=μ(0)N, and directional selection with scaled strength γ=sN. With small scaled mutation rates θ(0) and θ(1), which is appropriate for single nucleotide polymorphism data in highly recombining regions, we derive a simple approximate equilibrium distribution for polymorphic alleles with a constant of proportionality. We also put forth an even simpler model, where all mutations originate from monomorphic states. Using this model we derive the sojourn times, conditional on the ancestral and fixed allele, and under equilibrium the distributions of fixed and polymorphic alleles and fixation rates. Furthermore, we also derive the distribution of small samples in the diffusion limit and provide convenient recurrence relations for calculating this distribution. This enables us to give formulas analogous to the Ewens-Watterson estimator of θ for biased mutation rates and selection. We apply this theory to a polymorphism dataset of fourfold degenerate sites in Drosophila melanogaster. Copyright © 2012 Elsevier Inc. All rights reserved.

Consumer Behavior Under Conflicting Information Provided by Interested Parties: Implications for Equilibrium in the Market for Credence Goods.

PubMed

Russo, Carlo; Tufi, Eleonora

2016-01-01

Incomplete information in food consumption is a relevant topic in agricultural economics. This paper proposes a theoretical model describing consumer behavior, market equilibrium and public intervention in an industry where consumers must rely on the information of interested parties such as producers or associations. We provide simple game theory model showing the link between price competition and the strategic use of information. If information are unverifiable (as in the case of credence attributes) firms may have no incentive to advertise true claims and consumer decisions may be biased. Our model incorporates the opportunistic behavior of self-interested information providers. The result is a model of competition in prices and information finding a potential for market failure and public intervention. In the paper we discuss the efficiency of three possible regulations: banning false claims, subsidizing advertising campaigns, and public statement if favor of true claims. In that context, some recent patents related to both the regulatory compliance in communication and to the reduction of asymmetric information between producers and consumers have been considered. Finally, we found that the efficiency of these policy tools is affected by the reputation of trustworthiness of the firms.

Multiscale Modeling of Mesoscale and Interfacial Phenomena

NASA Astrophysics Data System (ADS)

Petsev, Nikolai Dimitrov

With rapidly emerging technologies that feature interfaces modified at the nanoscale, traditional macroscopic models are pushed to their limits to explain phenomena where molecular processes can play a key role. Often, such problems appear to defy explanation when treated with coarse-grained continuum models alone, yet remain prohibitively expensive from a molecular simulation perspective. A prominent example is surface nanobubbles: nanoscopic gaseous domains typically found on hydrophobic surfaces that have puzzled researchers for over two decades due to their unusually long lifetimes. We show how an entirely macroscopic, non-equilibrium model explains many of their anomalous properties, including their stability and abnormally small gas-side contact angles. From this purely transport perspective, we investigate how factors such as temperature and saturation affect nanobubbles, providing numerous experimentally testable predictions. However, recent work also emphasizes the relevance of molecular-scale phenomena that cannot be described in terms of bulk phases or pristine interfaces. This is true for nanobubbles as well, whose nanoscale heights may require molecular detail to capture the relevant physics, in particular near the bubble three-phase contact line. Therefore, there is a clear need for general ways to link molecular granularity and behavior with large-scale continuum models in the treatment of many interfacial problems. In light of this, we have developed a general set of simulation strategies that couple mesoscale particle-based continuum models to molecular regions simulated through conventional molecular dynamics (MD). In addition, we derived a transport model for binary mixtures that opens the possibility for a wide range of applications in biological and drug delivery problems, and is readily reconciled with our hybrid MD-continuum techniques. Approaches that couple multiple length scales for fluid mixtures are largely absent in the literature, and we provide a novel and general framework for multiscale modeling of systems featuring one or more dissolved species. This makes it possible to retain molecular detail for parts of the problem that require it while using a simple, continuum description for parts where high detail is unnecessary, reducing the number of degrees of freedom (i.e. number of particles) dramatically. This opens the possibility for modeling ion transport in biological processes and biomolecule assembly in ionic solution, as well as electrokinetic phenomena at interfaces such as corrosion. The number of particles in the system is further reduced through an integrated boundary approach, which we apply to colloidal suspensions. In this thesis, we describe this general framework for multiscale modeling single- and multicomponent systems, provide several simple equilibrium and non-equilibrium case studies, and discuss future applications.

Nonlinear Boltzmann equation for the homogeneous isotropic case: Some improvements to deterministic methods and applications to relaxation towards local equilibrium

NASA Astrophysics Data System (ADS)

Asinari, P.

2011-03-01

Boltzmann equation is one the most powerful paradigms for explaining transport phenomena in fluids. Since early fifties, it received a lot of attention due to aerodynamic requirements for high altitude vehicles, vacuum technology requirements and nowadays, micro-electro-mechanical systems (MEMs). Because of the intrinsic mathematical complexity of the problem, Boltzmann himself started his work by considering first the case when the distribution function does not depend on space (homogeneous case), but only on time and the magnitude of the molecular velocity (isotropic collisional integral). The interest with regards to the homogeneous isotropic Boltzmann equation goes beyond simple dilute gases. In the so-called econophysics, a Boltzmann type model is sometimes introduced for studying the distribution of wealth in a simple market. Another recent application of the homogeneous isotropic Boltzmann equation is given by opinion formation modeling in quantitative sociology, also called socio-dynamics or sociophysics. The present work [1] aims to improve the deterministic method for solving homogenous isotropic Boltzmann equation proposed by Aristov [2] by two ideas: (a) the homogeneous isotropic problem is reformulated first in terms of particle kinetic energy (this allows one to ensure exact particle number and energy conservation during microscopic collisions) and (b) a DVM-like correction (where DVM stands for Discrete Velocity Model) is adopted for improving the relaxation rates (this allows one to satisfy exactly the conservation laws at macroscopic level, which is particularly important for describing the late dynamics in the relaxation towards the equilibrium).

Self-Healing of Unentangled Polymer Networks with Reversible Bonds

PubMed Central

Stukalin, Evgeny B.; Cai, Li-Heng; Kumar, N. Arun; Leibler, Ludwik; Rubinstein, Michael

2013-01-01

Self-healing polymeric materials are systems that after damage can revert to their original state with full or partial recovery of mechanical strength. Using scaling theory we study a simple model of autonomic self-healing of unentangled polymer networks. In this model one of the two end monomers of each polymer chain is fixed in space mimicking dangling chains attachment to a polymer network, while the sticky monomer at the other end of each chain can form pairwise reversible bond with the sticky end of another chain. We study the reaction kinetics of reversible bonds in this simple model and analyze the different stages in the self-repair process. The formation of bridges and the recovery of the material strength across the fractured interface during the healing period occur appreciably faster after shorter waiting time, during which the fractured surfaces are kept apart. We observe the slowest formation of bridges for self-adhesion after bringing into contact two bare surfaces with equilibrium (very low) density of open stickers in comparison with self-healing. The primary role of anomalous diffusion in material self-repair for short waiting times is established, while at long waiting times the recovery of bonds across fractured interface is due to hopping diffusion of stickers between different bonded partners. Acceleration in bridge formation for self-healing compared to self-adhesion is due to excess non-equilibrium concentration of open stickers. Full recovery of reversible bonds across fractured interface (formation of bridges) occurs after appreciably longer time than the equilibration time of the concentration of reversible bonds in the bulk. PMID:24347684

Equilibrium properties of simple metal thin films in the self-compressed stabilized jellium model.

PubMed

Mahmoodi, T; Payami, M

2009-07-01

In this work, we have applied the self-compressed stabilized jellium model to predict the equilibrium properties of isolated thin Al, Na and Cs slabs. To make a direct correspondence to atomic slabs, we have considered only those L values that correspond to n-layered atomic slabs with 2≤n≤20, for surface indices (100), (110), and (111). The calculations are based on the density functional theory and self-consistent solution of the Kohn-Sham equations in the local density approximation. Our results show that firstly, the quantum size effects are significant for slabs with sizes smaller than or near to the Fermi wavelength of the valence electrons λ(F), and secondly, some slabs expand while others contract with respect to the bulk spacings. Based on the results, we propose a criterion for realization of significant quantum size effects that lead to expansion of some thin slabs. For more justification of the criterion, we have tested it on Li slabs for 2≤n≤6. We have compared our Al results with those obtained from using all-electron or pseudo-potential first-principles calculations. This comparison shows excellent agreements for Al(100) work functions, and qualitatively good agreements for the other work functions and surface energies. These agreements justify the way we have used the self-compressed stabilized jellium model for the correct description of the properties of simple metal slab systems. On the other hand, our results for the work functions and surface energies of large- n slabs are in good agreement with those obtained from applying the stabilized jellium model for semi-infinite systems. In addition, we have performed the slab calculations in the presence of surface corrugation for selected Al slabs and have shown that the results are worsened.

A mixture-energy-consistent six-equation two-phase numerical model for fluids with interfaces, cavitation and evaporation waves

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

Pelanti, Marica, E-mail: marica.pelanti@ensta-paristech.fr; Shyue, Keh-Ming, E-mail: shyue@ntu.edu.tw

2014-02-15

We model liquid–gas flows with cavitation by a variant of the six-equation single-velocity two-phase model with stiff mechanical relaxation of Saurel–Petitpas–Berry (Saurel et al., 2009) [9]. In our approach we employ phasic total energy equations instead of the phasic internal energy equations of the classical six-equation system. This alternative formulation allows us to easily design a simple numerical method that ensures consistency with mixture total energy conservation at the discrete level and agreement of the relaxed pressure at equilibrium with the correct mixture equation of state. Temperature and Gibbs free energy exchange terms are included in the equations as relaxationmore » terms to model heat and mass transfer and hence liquid–vapor transition. The algorithm uses a high-resolution wave propagation method for the numerical approximation of the homogeneous hyperbolic portion of the model. In two dimensions a fully-discretized scheme based on a hybrid HLLC/Roe Riemann solver is employed. Thermo-chemical terms are handled numerically via a stiff relaxation solver that forces thermodynamic equilibrium at liquid–vapor interfaces under metastable conditions. We present numerical results of sample tests in one and two space dimensions that show the ability of the proposed model to describe cavitation mechanisms and evaporation wave dynamics.« less

Experimental determination of thermodynamic equilibrium in biocatalytic transamination.

PubMed

Tufvesson, Pär; Jensen, Jacob S; Kroutil, Wolfgang; Woodley, John M

2012-08-01

The equilibrium constant is a critical parameter for making rational design choices in biocatalytic transamination for the synthesis of chiral amines. However, very few reports are available in the scientific literature determining the equilibrium constant (K) for the transamination of ketones. Various methods for determining (or estimating) equilibrium have previously been suggested, both experimental as well as computational (based on group contribution methods). However, none of these were found suitable for determining the equilibrium constant for the transamination of ketones. Therefore, in this communication we suggest a simple experimental methodology which we hope will stimulate more accurate determination of thermodynamic equilibria when reporting the results of transaminase-catalyzed reactions in order to increase understanding of the relationship between substrate and product molecular structure on reaction thermodynamics. Copyright © 2012 Wiley Periodicals, Inc.

Free energy surfaces from nonequilibrium processes without work measurement

NASA Astrophysics Data System (ADS)

Adib, Artur B.

2006-04-01

Recent developments in statistical mechanics have allowed the estimation of equilibrium free energies from the statistics of work measurements during processes that drive the system out of equilibrium. Here a different class of processes is considered, wherein the system is prepared and released from a nonequilibrium state, and no external work is involved during its observation. For such "clamp-and-release" processes, a simple strategy for the estimation of equilibrium free energies is offered. The method is illustrated with numerical simulations and analyzed in the context of tethered single-molecule experiments.

Equilibrium Beach Profiles on the East and West U.S. Coasts

NASA Astrophysics Data System (ADS)

Ludka, B. C.; Guza, R. T.; McNinch, J. E.; O'Reilly, W.

2012-12-01

Beach elevation change observations from the United States west and east coasts are used to identify statistically the dominant cross-shore patterns in sand level fluctuations, and these changes are related to equilibrium beach profile concepts. Three to seven years of observations at four beaches in Southern California include monthly surveys of the subaerial (near MSL) beach, and quarterly surveys from the backbeach to about 8m depth. At Duck, North Carolina, observations include 31 years of monthly surveys from the dunes to about 8m depth. On the Southern California beaches, the dominant seasonal pattern is subaerial erosion in winter and accretion in summer. Seasonal fluctuations of 3m in shoreline vertical sand levels, and 50m in subaerial beach width, are not uncommon. The sand eroded from the shoreline in winter is stored in an offshore sand bar and returns to the beach face in summer. Wave conditions in Southern California also vary seasonally, with energetic waves arriving from the north in winter, and lower energy, longer period southerly swell arriving in summer. A spectral refraction model, initialized with a regional network of directional wave buoys, is used to estimate hourly wave conditions, in 10m water depth. Using an equilibrium hypothesis, that the shoreline (defined as the cross-shore location of the MSL contour) change rate depends on the wave energy and the wave energy disequilibrium, Yates (2009) modeled the time-varying shoreline location at several Southern California beaches with significant skill. The four free model parameters were calibrated to fit observations. Following Yates (2009), we extend the equilibrium shoreline model to include the horizontal displacement of other elevation contours. At the Southern California sites, the modeled contour translation depends on the incident wave energy, the present contour configuration, and observation-based estimates of the contour behavior (based on EOF spatial amplitudes). At Duck, seasonal variations of the wave field (measured immediately offshore) are large, but shoreline changes (usually <30cm) are smaller than in Southern California. Maximum vertical variations occur just seaward of the shoreline and the nearshore bathymetry is often barred. Plant (1999) show that bar crest position at Duck has equilibrium-like behavior. We will present the results of equilibrium shoreline and profile modeling at Duck. At both sites, we diagnose sources (e.g. grain size and incident waves) of the sometimes strong observed alongshore variations in sand level change patterns. Funding was provided by the US Army Corps of Engineers and the California Department of Boating and Waterways. REFERENCES Plant, N. G., R. A. Holman, M. H. Freilich, and W. A. Birkemeier (1999), A simple model for interannual sandbar behavior, J. Geophys. Res., 104(C7), 15,755-15,776. Yates, M. L., R. T. Guza, and W. C. O'Reilly (2009), Equilibrium shoreline response: Observations and modeling, J. Geophys. Res., 114, C09014.

Investigating the Magnetic Interaction with Geomag and Tracker Video Analysis: Static Equilibrium and Anharmonic Dynamics

ERIC Educational Resources Information Center

Onorato, P.; Mascheretti, P.; DeAmbrosis, A.

2012-01-01

In this paper, we describe how simple experiments realizable by using easily found and low-cost materials allow students to explore quantitatively the magnetic interaction thanks to the help of an Open Source Physics tool, the Tracker Video Analysis software. The static equilibrium of a "column" of permanents magnets is carefully investigated by…

Nanoscale Correlated Disorder in Out-of-Equilibrium Myelin Ultrastructure.

PubMed

Campi, Gaetano; Di Gioacchino, Michael; Poccia, Nicola; Ricci, Alessandro; Burghammer, Manfred; Ciasca, Gabriele; Bianconi, Antonio

2018-01-23

Ultrastructural fluctuations at nanoscale are fundamental to assess properties and functionalities of advanced out-of-equilibrium materials. We have taken myelin as a model of supramolecular assembly in out-of-equilibrium living matter. Myelin sheath is a simple stable multilamellar structure of high relevance and impact in biomedicine. Although it is known that myelin has a quasi-crystalline ultrastructure, there is no information on its fluctuations at nanoscale in different states due to limitations of the available standard techniques. To overcome these limitations, we have used scanning micro X-ray diffraction, which is a unique non-invasive probe of both reciprocal and real space to visualize statistical fluctuations of myelin order of the sciatic nerve of Xenopus laevis. The results show that the ultrastructure period of the myelin is stabilized by large anticorrelated fluctuations at nanoscale, between hydrophobic and hydrophilic layers. The ratio between the total thickness of hydrophilic and hydrophobic layers defines the conformational parameter, which describes the different states of myelin. Our key result is that myelin in its out-of-equilibrium functional state fluctuates point-to-point between different conformations showing a correlated disorder described by a Levy distribution. As the system approaches the thermodynamic equilibrium in an aged state, the disorder loses its correlation degree and the structural fluctuation distribution changes to Gaussian. In a denatured state at low pH, it changes to a completely disordered stage. Our results aim to clarify the degradation mechanism in biological systems by associating these states with ultrastructural dynamic fluctuations at nanoscale.

An Operationally Simple Method for Separating the Rare-Earth Elements Neodymium and Dysprosium.

PubMed

Bogart, Justin A; Lippincott, Connor A; Carroll, Patrick J; Schelter, Eric J

2015-07-06

Rare-earth metals are critical components of electronic materials and permanent magnets. Recycling of consumer materials is a promising new source of rare earths. To incentivize recycling there is a clear need for simple methods for targeted separations of mixtures of rare-earth metal salts. Metal complexes of a tripodal nitroxide ligand [{(2-(t) BuNO)C6 H4 CH2 }3 N](3-) (TriNOx(3-) ), feature a size-sensitive aperture formed of its three η(2) -(N,O) ligand arms. Exposure of metal cations in the aperture induces a self-associative equilibrium comprising [M(TriNOx)thf]/ [M(TriNOx)]2 (M=rare-earth metal). Differences in the equilibrium constants (Keq ) for early and late metals enables simple Nd/Dy separations through leaching with a separation ratio SNd/Dy =359. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

The physicist's companion to current fluctuations: one-dimensional bulk-driven lattice gases

NASA Astrophysics Data System (ADS)

Lazarescu, Alexandre

2015-12-01

One of the main features of statistical systems out of equilibrium is the currents they exhibit in their stationary state: microscopic currents of probability between configurations, which translate into macroscopic currents of mass, charge, etc. Understanding the general behaviour of these currents is an important step towards building a universal framework for non-equilibrium steady states akin to the Gibbs-Boltzmann distribution for equilibrium systems. In this review, we consider one-dimensional bulk-driven particle gases, and in particular the asymmetric simple exclusion process (ASEP) with open boundaries, which is one of the most popular models of one-dimensional transport. We focus, in particular, on the current of particles flowing through the system in its steady state, and on its fluctuations. We show how one can obtain the complete statistics of that current, through its large deviation function, by combining results from various methods: exact calculation of the cumulants of the current, using the integrability of the model; direct diagonalization of a biased process in the limits of very high or low current; hydrodynamic description of the model in the continuous limit using the macroscopic fluctuation theory. We give a pedagogical account of these techniques, starting with a quick introduction to the necessary mathematical tools, as well as a short overview of the existing works relating to the ASEP. We conclude by drawing the complete dynamical phase diagram of the current. We also remark on a few possible generalizations of these results.

Simple equations to simulate closed-loop recycling liquid-liquid chromatography: Ideal and non-ideal recycling models.

PubMed

Kostanyan, Artak E

2015-12-04

The ideal (the column outlet is directly connected to the column inlet) and non-ideal (includes the effects of extra-column dispersion) recycling equilibrium-cell models are used to simulate closed-loop recycling counter-current chromatography (CLR CCC). Simple chromatogram equations for the individual cycles and equations describing the transport and broadening of single peaks and complex chromatograms inside the recycling closed-loop column for ideal and non-ideal recycling models are presented. The extra-column dispersion is included in the theoretical analysis, by replacing the recycling system (connecting lines, pump and valving) by a cascade of Nec perfectly mixed cells. To evaluate extra-column contribution to band broadening, two limiting regimes of recycling are analyzed: plug-flow, Nec→∞, and maximum extra-column dispersion, Nec=1. Comparative analysis of ideal and non-ideal models has shown that when the volume of the recycling system is less than one percent of the column volume, the influence of the extra-column processes on the CLR CCC separation may be neglected. Copyright © 2015 Elsevier B.V. All rights reserved.

Rates of profit as correlated sums of random variables

NASA Astrophysics Data System (ADS)

Greenblatt, R. E.

2013-10-01

Profit realization is the dominant feature of market-based economic systems, determining their dynamics to a large extent. Rather than attaining an equilibrium, profit rates vary widely across firms, and the variation persists over time. Differing definitions of profit result in differing empirical distributions. To study the statistical properties of profit rates, I used data from a publicly available database for the US Economy for 2009-2010 (Risk Management Association). For each of three profit rate measures, the sample space consists of 771 points. Each point represents aggregate data from a small number of US manufacturing firms of similar size and type (NAICS code of principal product). When comparing the empirical distributions of profit rates, significant ‘heavy tails’ were observed, corresponding principally to a number of firms with larger profit rates than would be expected from simple models. An apparently novel correlated sum of random variables statistical model was used to model the data. In the case of operating and net profit rates, a number of firms show negative profits (losses), ruling out simple gamma or lognormal distributions as complete models for these data.

General multi-group macroscopic modeling for thermo-chemical non-equilibrium gas mixtures.

PubMed

Liu, Yen; Panesi, Marco; Sahai, Amal; Vinokur, Marcel

2015-04-07

This paper opens a new door to macroscopic modeling for thermal and chemical non-equilibrium. In a game-changing approach, we discard conventional theories and practices stemming from the separation of internal energy modes and the Landau-Teller relaxation equation. Instead, we solve the fundamental microscopic equations in their moment forms but seek only optimum representations for the microscopic state distribution function that provides converged and time accurate solutions for certain macroscopic quantities at all times. The modeling makes no ad hoc assumptions or simplifications at the microscopic level and includes all possible collisional and radiative processes; it therefore retains all non-equilibrium fluid physics. We formulate the thermal and chemical non-equilibrium macroscopic equations and rate coefficients in a coupled and unified fashion for gases undergoing completely general transitions. All collisional partners can have internal structures and can change their internal energy states after transitions. The model is based on the reconstruction of the state distribution function. The internal energy space is subdivided into multiple groups in order to better describe non-equilibrium state distributions. The logarithm of the distribution function in each group is expressed as a power series in internal energy based on the maximum entropy principle. The method of weighted residuals is applied to the microscopic equations to obtain macroscopic moment equations and rate coefficients succinctly to any order. The model's accuracy depends only on the assumed expression of the state distribution function and the number of groups used and can be self-checked for accuracy and convergence. We show that the macroscopic internal energy transfer, similar to mass and momentum transfers, occurs through nonlinear collisional processes and is not a simple relaxation process described by, e.g., the Landau-Teller equation. Unlike the classical vibrational energy relaxation model, which can only be applied to molecules, the new model is applicable to atoms, molecules, ions, and their mixtures. Numerical examples and model validations are carried out with two gas mixtures using the maximum entropy linear model: one mixture consists of nitrogen molecules undergoing internal excitation and dissociation and the other consists of nitrogen atoms undergoing internal excitation and ionization. Results show that the original hundreds to thousands of microscopic equations can be reduced to two macroscopic equations with almost perfect agreement for the total number density and total internal energy using only one or two groups. We also obtain good prediction of the microscopic state populations using 5-10 groups in the macroscopic equations.

Kinetics versus thermodynamics in materials modeling: The case of the di-vacancy in iron

NASA Astrophysics Data System (ADS)

Djurabekova, F.; Malerba, L.; Pasianot, R. C.; Olsson, P.; Nordlund, K.

2010-07-01

Monte Carlo models are widely used for the study of microstructural and microchemical evolution of materials under irradiation. However, they often link explicitly the relevant activation energies to the energy difference between local equilibrium states. We provide a simple example (di-vacancy migration in iron) in which a rigorous activation energy calculation, by means of both empirical interatomic potentials and density functional theory methods, clearly shows that such a link is not granted, revealing a migration mechanism that a thermodynamics-linked activation energy model cannot predict. Such a mechanism is, however, fully consistent with thermodynamics. This example emphasizes the importance of basing Monte Carlo methods on models where the activation energies are rigorously calculated, rather than deduced from widespread heuristic equations.

PROM7: 1D modeler of solar filaments or prominences

NASA Astrophysics Data System (ADS)

Gouttebroze, P.

2018-05-01

PROM7 is an update of PROM4 (ascl:1306.004) and computes simple models of solar prominences and filaments using Partial Radiative Distribution (PRD). The models consist of plane-parallel slabs standing vertically above the solar surface. Each model is defined by 5 parameters: temperature, density, geometrical thickness, microturbulent velocity and height above the solar surface. It solves the equations of radiative transfer, statistical equilibrium, ionization and pressure equilibria, and computes electron and hydrogen level population and hydrogen line profiles. Moreover, the code treats calcium atom which is reduced to 3 ionization states (Ca I, Ca II, CA III). Ca II ion has 5 levels which are useful for computing 2 resonance lines (H and K) and infrared triplet (to 8500 A).

A predictive model for the tokamak density limit

DOE PAGES

Teng, Q.; Brennan, D. P.; Delgado-Aparicio, L.; ...

2016-07-28

We reproduce the Greenwald density limit, in all tokamak experiments by using a phenomenologically correct model with parameters in the range of experiments. A simple model of equilibrium evolution and local power balance inside the island has been implemented to calculate the radiation-driven thermo-resistive tearing mode growth and explain the density limit. Strong destabilization of the tearing mode due to an imbalance of local Ohmic heating and radiative cooling in the island predicts the density limit within a few percent. Furthermore, we found the density limit and it is a local edge limit and weakly dependent on impurity densities. Ourmore » results are robust to a substantial variation in model parameters within the range of experiments.« less

Photoinduced aging and viscosity evolution in Se-rich Ge-Se glasses

NASA Astrophysics Data System (ADS)

Gueguen, Yann; King, Ellyn A.; Keryvin, Vincent; Sangleboeuf, Jean-Christophe; Rouxel, Tanguy; Bureau, Bruno; Lucas, Pierre

2013-08-01

We propose here to investigate the non-equilibrium viscosity of Ge-Se glasses under and after light irradiation. Ge10Se90 and Ge20Se80 fibers have been aged in the dark and under ambient light, over months. During aging, both the relaxation of enthalpy and the viscosity have been investigated. The viscosity was measured by shear relaxation-recovery tests allowing the measurement of non-equilibrium viscosity. When Ge10Se90 glass fibers are aged under irradiation, a relatively fast fictive temperature decrease is observed. Concomitantly, during aging under irradiation, the non-equilibrium viscosity increases and reaches an equilibrium after two months of aging. This viscosity increase is also observed in Ge20Se80 fibers. Nevertheless, this equilibrium viscosity is far below the viscosity expected at the configurational equilibrium. As soon as the irradiation ceases, the viscosity increases almost instantaneously by about one order of magnitude. Then, if the fibers are kept in the dark, their viscosity slowly increases over months. The analysis of the shear relaxation functions shows that the aging is thermorheologically simple. On the other side, there is no simple relaxation between the shear relaxation functions measured under irradiation and those measured in the dark. These results clearly suggest that a very specific photoinduced aging process occurs under irradiation. This aging is due to photorelaxation. Nevertheless, the viscosity changes are not solely correlated to photoaging and photorelaxation. A scenario is proposed to explain all the observed viscosity evolutions under and after irradiation, on the basis of photoinduced transient defects.

Critical Frequency in Nuclear Chiral Rotation

NASA Astrophysics Data System (ADS)

Olbratowski, P.; Dobaczewski, J.; Dudek, J.; Płóciennik, W.

2004-07-01

Self-consistent solutions for the so-called planar and chiral rotational bands in 132La are obtained for the first time within the Skyrme-Hartree-Fock cranking approach. It is suggested that the chiral rotation cannot exist below a certain critical frequency which under the approximations used is estimated as ℏωcrit≈0.5 0.6 MeV. However, the exact values of ℏωcrit may vary, to an extent, depending on the microscopic model used, in particular, through the pairing correlations and/or calculated equilibrium deformations. The existence of the critical frequency is explained in terms of a simple classical model of two gyroscopes coupled to a triaxial rigid body.

Mitigating stimulated scattering processes in gas-filled Hohlraums via external magnetic fields

NASA Astrophysics Data System (ADS)

Gong, Tao; Zheng, Jian; Li, Zhichao; Ding, Yongkun; Yang, Dong; Hu, Guangyue; Zhao, Bin

2015-09-01

A simple model, based on energy and pressure equilibrium, is proposed to deal with the effect of external magnetic fields on the plasma parameters inside the laser path, which shows that the electron temperature can be significantly enhanced as the intensity of the external magnetic fields increases. With the combination of this model and a 1D three-wave coupling code, the effect of external magnetic fields on the reflectivities of stimulated scattering processes is studied. The results indicate that a magnetic field with an intensity of tens of Tesla can decrease the reflectivities of stimulated scattering processes by several orders of magnitude.

Large deviations in the presence of cooperativity and slow dynamics

NASA Astrophysics Data System (ADS)

Whitelam, Stephen

2018-06-01

We study simple models of intermittency, involving switching between two states, within the dynamical large-deviation formalism. Singularities appear in the formalism when switching is cooperative or when its basic time scale diverges. In the first case the unbiased trajectory distribution undergoes a symmetry breaking, leading to a change in shape of the large-deviation rate function for a particular dynamical observable. In the second case the symmetry of the unbiased trajectory distribution remains unbroken. Comparison of these models suggests that singularities of the dynamical large-deviation formalism can signal the dynamical equivalent of an equilibrium phase transition but do not necessarily do so.

23Na NUCLEAR MAGNETIC RESONANCE RELAXATION STUDIES OF SODIUM ION INTERACTION WITH SOLUBLE RNA*

PubMed Central

James, Thomas L.; Noggle, Joseph H.

1969-01-01

Interactions between 23Na+ and soluble RNA in aqueous solution are studied with the use of 23Na nuclear magnetic resonance. At low concentrations of NaCl, the interactions obey a simple equilibrium model with a formation constant log (Kf)3 = 2.8 ± 0.3. The relaxation rate of the bound sodium is found to be T1B-1 = 222 ± 19 sec-1 compared to that of free sodium T1F-1 = 17.5 sec-1. At high NaCl concentrations, the system deviates from the model, possibly owing to aggregation of the soluble RNA. PMID:5256995

Two-step solar filament eruptions

NASA Astrophysics Data System (ADS)

Filippov, B.

2018-04-01

Coronal mass ejections (CMEs) are closely related to eruptive filaments and usually are the continuation of the same eruptive process into the upper corona. There are failed filament eruptions when a filament decelerates and stops at some greater height in the corona. Sometimes the filament after several hours starts to rise again and develops into the successful eruption with a CME formation. We propose a simple model for the interpretation of such two-step eruptions in terms of equilibrium of a flux rope in a two-scale ambient magnetic field. The eruption is caused by a slow decrease of the holding magnetic field. The presence of two critical heights for the initiation of the flux-rope vertical instability allows the flux rope to stay after the first jump some time in a metastable equilibrium near the second critical height. If the decrease of the ambient field continues, the next eruption step follows.

Exactly soluble model of the time-resolved fluorescence return to thermal equilibrium in many-particle systems after excitation

NASA Astrophysics Data System (ADS)

Czachor, Andrzej

2016-02-01

In this paper we consider the assembly of weakly interacting identical particles, where the occupation of single-particle energy-levels at thermal equilibrium is governed by statistics. The analytic form of the inter-energy-level jump matrix is derived and analytic solution of the related eigen-problem is given. It allows one to demonstrate the nature of decline in time of the energy emission (fluorescence, recombination) of such many-level system after excitation in a relatively simple and unifying way - as a multi-exponential de-excitation. For the system of L energy levels the number of the de-excitation lifetimes is L-1. The lifetimes depend on the energy level spectrum as a whole. Two- and three-level systems are considered in detail. The impact of the energy level degeneracy on the lifetimes is discussed.

Multi-fluid Modeling of Magnetosonic Wave Propagation in the Solar Chromosphere: Effects of Impact Ionization and Radiative Recombination

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

Maneva, Yana G.; Laguna, Alejandro Alvarez; Poedts, Stefaan

2017-02-20

In order to study chromospheric magnetosonic wave propagation including, for the first time, the effects of ion–neutral interactions in the partially ionized solar chromosphere, we have developed a new multi-fluid computational model accounting for ionization and recombination reactions in gravitationally stratified magnetized collisional media. The two-fluid model used in our 2D numerical simulations treats neutrals as a separate fluid and considers charged species (electrons and ions) within the resistive MHD approach with Coulomb collisions and anisotropic heat flux determined by Braginskiis transport coefficients. The electromagnetic fields are evolved according to the full Maxwell equations and the solenoidality of the magneticmore » field is enforced with a hyperbolic divergence-cleaning scheme. The initial density and temperature profiles are similar to VAL III chromospheric model in which dynamical, thermal, and chemical equilibrium are considered to ensure comparison to existing MHD models and avoid artificial numerical heating. In this initial setup we include simple homogeneous flux tube magnetic field configuration and an external photospheric velocity driver to simulate the propagation of MHD waves in the partially ionized reactive chromosphere. In particular, we investigate the loss of chemical equilibrium and the plasma heating related to the steepening of fast magnetosonic wave fronts in the gravitationally stratified medium.« less

A simple model for molecular hydrogen chemistry coupled to radiation hydrodynamics

NASA Astrophysics Data System (ADS)

Nickerson, Sarah; Teyssier, Romain; Rosdahl, Joakim

2018-06-01

We introduce non-equilibrium molecular hydrogen chemistry into the radiation-hydrodynamics code RAMSES-RT. This is an adaptive mesh refinement grid code with radiation hydrodynamics that couples the thermal chemistry of hydrogen and helium to moment-based radiative transfer with the Eddington tensor closure model. The H2 physics that we include are formation on dust grains, gas phase formation, formation by three-body collisions, collisional destruction, photodissociation, photoionisation, cosmic ray ionisation and self-shielding. In particular, we implement the first model for H2 self-shielding that is tied locally to moment-based radiative transfer by enhancing photo-destruction. This self-shielding from Lyman-Werner line overlap is critical to H2 formation and gas cooling. We can now track the non-equilibrium evolution of molecular, atomic, and ionised hydrogen species with their corresponding dissociating and ionising photon groups. Over a series of tests we show that our model works well compared to specialised photodissociation region codes. We successfully reproduce the transition depth between molecular and atomic hydrogen, molecular cooling of the gas, and a realistic Strömgren sphere embedded in a molecular medium. In this paper we focus on test cases to demonstrate the validity of our model on small scales. Our ultimate goal is to implement this in large-scale galactic simulations.

Adequate model complexity for scenario analysis of VOC stripping in a trickling filter.

PubMed

Vanhooren, H; Verbrugge, T; Boeije, G; Demey, D; Vanrolleghem, P A

2001-01-01

Two models describing the stripping of volatile organic contaminants (VOCs) in an industrial trickling filter system are developed. The aim of the models is to investigate the effect of different operating conditions (VOC loads and air flow rates) on the efficiency of VOC stripping and the resulting concentrations in the gas and liquid phases. The first model uses the same principles as the steady-state non-equilibrium activated sludge model Simple Treat, in combination with an existing biofilm model. The second model is a simple mass balance based model only incorporating air and liquid and thus neglecting biofilm effects. In a first approach, the first model was incorporated in a five-layer hydrodynamic model of the trickling filter, using the carrier material design specifications for porosity, water hold-up and specific surface area. A tracer test with lithium was used to validate this approach, and the gas mixing in the filters was studied using continuous CO2 and O2 measurements. With the tracer test results, the biodegradation model was adapted, and it became clear that biodegradation and adsorption to solids can be neglected. On this basis, a simple dynamic mass balance model was built. Simulations with this model reveal that changing the air flow rate in the trickling filter system has little effect on the VOC stripping efficiency at steady state. However, immediately after an air flow rate change, quite high flux and concentration peaks of VOCs can be expected. These phenomena are of major importance for the design of an off-gas treatment facility.

Modeling Thin Film Oxide Growth

NASA Astrophysics Data System (ADS)

Sherman, Quentin

Thin film oxidation is investigated using two modeling techniques in the interest of better understanding the roles of space charge and non-equilibrium effects. An electrochemical phase-field model of an oxide-metal interface is formulated in one dimension and studied at equilibrium and during growth. An analogous sharp interface model is developed to validate the phase-field model in the thick film limit. Electrochemical profiles across the oxide are shown to deviate from the sharp interface prediction when the oxide film is thin compared to the Debye length, however no effect on the oxidation kinetics is found. This is attributed to the simple thermodynamic and kinetic models used therein. The phase-field model provides a framework onto to which additional physics can be added to better model thin film oxidation. A model for solute trapping during the oxidation of binary alloys is developed to study non-equilibrium effects during the early stages of oxide growth. The model is applied to NiCr alloys, and steady-state interfacial composition maps are presented for the growth of an oxide with the rock salt structure. No detailed experimental data is available to verify the predictions of the solute trapping model, however it is shown to be consistent with the trends observed during the early stages of NiCr oxidation. Lastly, experimental studies of the wet infiltration technique for decorating solid oxide fuel cell anodes with nickel nanoparticles are presented. The effect of nickel nitrate calcination parameters on the resulting nickel oxide microstructures are studied on both porous and planar substrates. Decreasing the calcination temperature and dwell time, as well as a dehydration step after nickel nitrate infiltration, are all shown to decrease the initial nickel oxide particle size, but other factors such as geometry and nickel loading per unit area also affected the final nickel particle size and morphology upon reduction.

Resting electrocardiogram and stress myocardial perfusion imaging in the determination of left ventricular systolic function: an assessment enhancing the performance of gated SPET.

PubMed

Moralidis, Efstratios; Spyridonidis, Tryfon; Arsos, Georgios; Skeberis, Vassilios; Anagnostopoulos, Constantinos; Gavrielidis, Stavros

2010-01-01

This study aimed to determine systolic dysfunction and estimate resting left ventricular ejection fraction (LVEF) from information collected during routine evaluation of patients with suspected or known coronary heart disease. This approach was then compared to gated single photon emission tomography (SPET). Patients having undergone stress (201)Tl myocardial perfusion imaging followed by equilibrium radionuclide angiography (ERNA) were separated into derivation (n=954) and validation (n=309) groups. Logistic regression analysis was used to develop scoring systems, containing clinical, electrocardiographic (ECG) and scintigraphic data, for the discrimination of an ERNA-LVEF<0.50. Linear regression analysis provided equations predicting ERNA-LVEF from those scores. In 373 patients LVEF was also assessed with (201)Tl gated SPET. Our results showed that an ECG-Scintigraphic scoring system was the best simple predictor of an ERNA-LVEF<0.50 in comparison to other models including ECG, clinical and scintigraphic variables in both the derivation and validation subpopulations. A simple linear equation was derived also for the assessment of resting LVEF from the ECG-Scintigraphic model. Equilibrium radionuclide angiography-LVEF had a good correlation with the ECG-Scintigraphic model LVEF (r=0.716, P=0.000), (201)Tl gated SPET LVEF (r=0.711, P=0.000) and the average LVEF from those assessments (r=0.796, P=0.000). The Bland-Altman statistic (mean+/-2SD) provided values of 0.001+/-0.176, 0.071+/-0.196 and 0.040+/-0.152, respectively. The average LVEF was a better discriminator of systolic dysfunction than gated SPET-LVEF in receiver operating characteristic (ROC) analysis and identified more patients (89%) with a

Non-equilibrium diffusion combustion of a fuel droplet

NASA Astrophysics Data System (ADS)

Tyurenkova, Veronika V.

2012-06-01

A mathematical model for the non-equilibrium combustion of droplets in rocket engines is developed. This model allows to determine the divergence of combustion rate for the equilibrium and non-equilibrium model. Criterion for droplet combustion deviation from equilibrium is introduced. It grows decreasing droplet radius, accommodation coefficient, temperature and decreases on decreasing diffusion coefficient. Also divergence from equilibrium increases on reduction of droplet radius. Droplet burning time essentially increases under non-equilibrium conditions. Comparison of theoretical and experimental data shows that to have adequate solution for small droplets it is necessary to use the non-equilibrium model.

The Nash Equilibrium Revisited: Chaos and Complexity Hidden in Simplicity

NASA Astrophysics Data System (ADS)

Fellman, Philip V.

The Nash Equilibrium is a much discussed, deceptively complex, method for the analysis of non-cooperative games (McLennan and Berg, 2005). If one reads many of the commonly available definitions the description of the Nash Equilibrium is deceptively simple in appearance. Modern research has discovered a number of new and important complex properties of the Nash Equilibrium, some of which remain as contemporary conundrums of extraordinary difficulty and complexity (Quint and Shubik, 1997). Among the recently discovered features which the Nash Equilibrium exhibits under various conditions are heteroclinic Hamiltonian dynamics, a very complex asymptotic structure in the context of two-player bi-matrix games and a number of computationally complex or computationally intractable features in other settings (Sato, Akiyama and Farmer, 2002). This paper reviews those findings and then suggests how they may inform various market prediction strategies.

Studying Equilibrium in the Chemical Reaction between Ferric and Iodide Ions in Solution Using a Simple and Inexpensive Approach

ERIC Educational Resources Information Center

Nikolaychuk, Pavel Anatolyevich; Kuvaeva, Alyona Olegovna

2016-01-01

A laboratory experiment on the study of the chemical equilibrium based on the reaction between ferric and iodide ions in solution with the formation of ferrous ions, free iodine, and triiodide ions is developed. The total concentration of iodide and triiodide ions in the reaction mixture during the reaction is determined by the argentometric…

Petit and grand ensemble Monte Carlo calculations of the thermodynamics of the lattice gas

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

Murch, G.E.; Thorn, R.J.

1978-11-01

A direct Monte Carlo method for estimating the chemical potential in the petit canonical ensemble was applied to the simple cubic Ising-like lattice gas. The method is based on a simple relationship between the chemical potential and the potential energy distribution in a lattice gas at equilibrium as derived independently by Widom, and Jackson and Klein. Results are presented here for the chemical potential at various compositions and temperatures above and below the zero field ferromagnetic and antiferromagnetic critical points. The same lattice gas model was reconstructed in the form of a restricted grand canonical ensemble and results at severalmore » temperatures were compared with those from the petit canonical ensemble. The agreement was excellent in these cases.« less

Equilibrium-point control of human elbow-joint movement under isometric environment by using multichannel functional electrical stimulation

PubMed Central

Matsui, Kazuhiro; Hishii, Yasuo; Maegaki, Kazuya; Yamashita, Yuto; Uemura, Mitsunori; Hirai, Hiroaki; Miyazaki, Fumio

2014-01-01

Functional electrical stimulation (FES) is considered an effective technique for aiding quadriplegic persons. However, the human musculoskeletal system has highly non-linearity and redundancy. It is thus difficult to stably and accurately control limbs using FES. In this paper, we propose a simple FES method that is consistent with the motion-control mechanism observed in humans. We focus on joint motion by a pair of agonist-antagonist muscles of the musculoskeletal system, and define the “electrical agonist-antagonist muscle ratio (EAA ratio)” and “electrical agonist-antagonist muscle activity (EAA activity)” in light of the agonist-antagonist muscle ratio and agonist-antagonist muscle activity, respectively, to extract the equilibrium point and joint stiffness from electromyography (EMG) signals. These notions, the agonist-antagonist muscle ratio and agonist-antagonist muscle activity, are based on the hypothesis that the equilibrium point and stiffness of the agonist-antagonist motion system are controlled by the central nervous system. We derived the transfer function between the input EAA ratio and force output of the end-point. We performed some experiments in an isometric environment using six subjects. This transfer-function model is expressed as a cascade-coupled dead time element and a second-order system. High-speed, high-precision, smooth control of the hand force were achieved through the agonist-antagonist muscle stimulation pattern determined by this transfer function model. PMID:24987326

Equilibrium-point control of human elbow-joint movement under isometric environment by using multichannel functional electrical stimulation.

PubMed

Matsui, Kazuhiro; Hishii, Yasuo; Maegaki, Kazuya; Yamashita, Yuto; Uemura, Mitsunori; Hirai, Hiroaki; Miyazaki, Fumio

2014-01-01

Functional electrical stimulation (FES) is considered an effective technique for aiding quadriplegic persons. However, the human musculoskeletal system has highly non-linearity and redundancy. It is thus difficult to stably and accurately control limbs using FES. In this paper, we propose a simple FES method that is consistent with the motion-control mechanism observed in humans. We focus on joint motion by a pair of agonist-antagonist muscles of the musculoskeletal system, and define the "electrical agonist-antagonist muscle ratio (EAA ratio)" and "electrical agonist-antagonist muscle activity (EAA activity)" in light of the agonist-antagonist muscle ratio and agonist-antagonist muscle activity, respectively, to extract the equilibrium point and joint stiffness from electromyography (EMG) signals. These notions, the agonist-antagonist muscle ratio and agonist-antagonist muscle activity, are based on the hypothesis that the equilibrium point and stiffness of the agonist-antagonist motion system are controlled by the central nervous system. We derived the transfer function between the input EAA ratio and force output of the end-point. We performed some experiments in an isometric environment using six subjects. This transfer-function model is expressed as a cascade-coupled dead time element and a second-order system. High-speed, high-precision, smooth control of the hand force were achieved through the agonist-antagonist muscle stimulation pattern determined by this transfer function model.

Non-equilibrium theory of arrested spinodal decomposition

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

Olais-Govea, José Manuel; López-Flores, Leticia; Medina-Noyola, Magdaleno

The non-equilibrium self-consistent generalized Langevin equation theory of irreversible relaxation [P. E. Ramŕez-González and M. Medina-Noyola, Phys. Rev. E 82, 061503 (2010); 82, 061504 (2010)] is applied to the description of the non-equilibrium processes involved in the spinodal decomposition of suddenly and deeply quenched simple liquids. For model liquids with hard-sphere plus attractive (Yukawa or square well) pair potential, the theory predicts that the spinodal curve, besides being the threshold of the thermodynamic stability of homogeneous states, is also the borderline between the regions of ergodic and non-ergodic homogeneous states. It also predicts that the high-density liquid-glass transition line, whosemore » high-temperature limit corresponds to the well-known hard-sphere glass transition, at lower temperature intersects the spinodal curve and continues inside the spinodal region as a glass-glass transition line. Within the region bounded from below by this low-temperature glass-glass transition and from above by the spinodal dynamic arrest line, we can recognize two distinct domains with qualitatively different temperature dependence of various physical properties. We interpret these two domains as corresponding to full gas-liquid phase separation conditions and to the formation of physical gels by arrested spinodal decomposition. The resulting theoretical scenario is consistent with the corresponding experimental observations in a specific colloidal model system.« less

The effects of finite-rate reactions at the gas/surface interface in support of thermal protection system design

NASA Astrophysics Data System (ADS)

Beerman, Adam Farrell

2011-12-01

Gas-surface modeling is dependent on material type and atmospheric reentry conditions. Lower molecular collisions at the low pressure trajectories make it more likely for occurrences of nonequilibrium, or finite-rate, reactions. Equilibrium is often assumed at the surface of a material as it is a subset of nonequilibrium and is easier to compute, though it can lead to overly conservative predictions. A case where a low density material experiences a low pressure trajectory and designed for equilibrium is the Stardust Return Capsule (SRC) with the Phenolic Impregnated Carbon Ablator (PICA) as its heatshield. Post-flight analysis of the recession on the SRC found that the prediction from the equilibrium model can be more than 50% larger than the measured recession. The Modified Park Model was chosen as the finite-rate model as it contains simple four reactions (oxidation, sublimation, and nitridation) and has been previously used to study individual points of the SRC trajectory. The Modified Park Model cannot model equilibrium so a model BFIAT was developed that allows finite-rate reactions to be applied to the surface for a certain length of time. Finite-rate sublimation was determined to be reaction of importance in the Park Model for SRC-like conditions. The predicted recession on the SRC heatshield experienced a reduction in its overprediction; the finite-rate predictions fall with the measurement error of the recession at three points on the heatshield. The recession reduction was driven by a significant reduction in char formation. There was little change in the pyrolysis gas rate. The finite-rate model was also applied to simulations of various arc-jet tests that covered a range of heating conditions on the surface of the PICA material. Comparison to this experimental data further showed the role of finite-rate reactions and sublimation in the Park Model and conditions that favor the nonequilibrium assumption (heating over 1000 W/cm2). For the emerging PICA material, used for the Mars Science Laboratory and one of two material choices for the Crew Exploration Vehicle, and SRC-like trajectories, a finite-rate model was developed such that the more robust nonequilibrium assumption can be applied to design processes to reduce heatshield mass.

A simple shape-free model for pore-size estimation with positron annihilation lifetime spectroscopy

NASA Astrophysics Data System (ADS)

Wada, Ken; Hyodo, Toshio

2013-06-01

Positron annihilation lifetime spectroscopy is one of the methods for estimating pore size in insulating materials. We present a shape-free model to be used conveniently for such analysis. A basic model in classical picture is modified by introducing a parameter corresponding to an effective size of the positronium (Ps). This parameter is adjusted so that its Ps-lifetime to pore-size relation merges smoothly with that of the well-established Tao-Eldrup model (with modification involving the intrinsic Ps annihilation rate) applicable to very small pores. The combined model, i.e., modified Tao-Eldrup model for smaller pores and the modified classical model for larger pores, agrees surprisingly well with the quantum-mechanics based extended Tao-Eldrup model, which deals with Ps trapped in and thermally equilibrium with a rectangular pore.

Driven tracer with absolute negative mobility

NASA Astrophysics Data System (ADS)

Cividini, J.; Mukamel, D.; Posch, H. A.

2018-02-01

Instances of negative mobility, where a system responds to a perturbation in a way opposite to naive expectation, have been studied theoretically and experimentally in numerous nonequilibrium systems. In this work we show that absolute negative mobility (ANM), whereby current is produced in a direction opposite to the drive, can occur around equilibrium states. This is demonstrated with a simple one-dimensional lattice model with a driven tracer. We derive analytical predictions in the linear response regime and elucidate the mechanism leading to ANM by studying the high-density limit. We also study numerically a model of hard Brownian disks in a narrow planar channel, for which the lattice model can be viewed as a toy model. We find that the model exhibits negative differential mobility (NDM), but no ANM.

Mathematical Modeling for Scrub Typhus and Its Implications for Disease Control.

PubMed

Min, Kyung Duk; Cho, Sung Il

2018-03-19

The incidence rate of scrub typhus has been increasing in the Republic of Korea. Previous studies have suggested that this trend may have resulted from the effects of climate change on the transmission dynamics among vectors and hosts, but a clear explanation of the process is still lacking. In this study, we applied mathematical models to explore the potential factors that influence the epidemiology of tsutsugamushi disease. We developed mathematical models of ordinary differential equations including human, rodent and mite groups. Two models, including simple and complex models, were developed, and all parameters employed in the models were adopted from previous articles that represent epidemiological situations in the Republic of Korea. The simulation results showed that the force of infection at the equilibrium state under the simple model was 0.236 (per 100,000 person-months), and that in the complex model was 26.796 (per 100,000 person-months). Sensitivity analyses indicated that the most influential parameters were rodent and mite populations and contact rate between them for the simple model, and trans-ovarian transmission for the complex model. In both models, contact rate between humans and mites is more influential than morality rate of rodent and mite group. The results indicate that the effect of controlling either rodents or mites could be limited, and reducing the contact rate between humans and mites is more practical and effective strategy. However, the current level of control would be insufficient relative to the growing mite population. © 2018 The Korean Academy of Medical Sciences.

Mechanical collapse of confined fluid membrane vesicles.

PubMed

Rim, Jee E; Purohit, Prashant K; Klug, William S

2014-11-01

Compact cylindrical and spherical invaginations are common structural motifs found in cellular and developmental biology. To understand the basic physical mechanisms that produce and maintain such structures, we present here a simple model of vesicles in confinement, in which mechanical equilibrium configurations are computed by energy minimization, balancing the effects of curvature elasticity, contact of the membrane with itself and the confining geometry, and adhesion. For cylindrical confinement, the shape equations are solved both analytically and numerically by finite element analysis. For spherical confinement, axisymmetric configurations are obtained numerically. We find that the geometry of invaginations is controlled by a dimensionless ratio of the adhesion strength to the bending energy of an equal area spherical vesicle. Larger adhesion produces more concentrated curvatures, which are mainly localized to the "neck" region where the invagination breaks away from its confining container. Under spherical confinement, axisymmetric invaginations are approximately spherical. For extreme confinement, multiple invaginations may form, bifurcating along multiple equilibrium branches. The results of the model are useful for understanding the physical mechanisms controlling the structure of lipid membranes of cells and their organelles, and developing tissue membranes.

Distribution of nuclei in equilibrium stellar matter from the free-energy density in a Wigner-Seitz cell

NASA Astrophysics Data System (ADS)

Grams, G.; Giraud, S.; Fantina, A. F.; Gulminelli, F.

2018-03-01

The aim of the present study is to calculate the nuclear distribution associated at finite temperature to any given equation of state of stellar matter based on the Wigner-Seitz approximation, for direct applications in core-collapse simulations. The Gibbs free energy of the different configurations is explicitly calculated, with special care devoted to the calculation of rearrangement terms, ensuring thermodynamic consistency. The formalism is illustrated with two different applications. First, we work out the nuclear statistical equilibrium cluster distribution for the Lattimer and Swesty equation of state, widely employed in supernova simulations. Secondly, we explore the effect of including shell structure, and consider realistic nuclear mass tables from the Brussels-Montreal Hartree-Fock-Bogoliubov model (specifically, HFB-24). We show that the whole collapse trajectory is dominated by magic nuclei, with extremely spread and even bimodal distributions of the cluster probability around magic numbers, demonstrating the importance of cluster distributions with realistic mass models in core-collapse simulations. Simple analytical expressions are given, allowing further applications of the method to any relativistic or nonrelativistic subsaturation equation of state.

Noise-induced transitions and shifts in a climate-vegetation feedback model.

PubMed

Alexandrov, Dmitri V; Bashkirtseva, Irina A; Ryashko, Lev B

2018-04-01

Motivated by the extremely important role of the Earth's vegetation dynamics in climate changes, we study the stochastic variability of a simple climate-vegetation system. In the case of deterministic dynamics, the system has one stable equilibrium and limit cycle or two stable equilibria corresponding to two opposite (cold and warm) climate-vegetation states. These states are divided by a separatrix going across a point of unstable equilibrium. Some possible stochastic scenarios caused by different externally induced natural and anthropogenic processes inherit properties of deterministic behaviour and drastically change the system dynamics. We demonstrate that the system transitions across its separatrix occur with increasing noise intensity. The climate-vegetation system therewith fluctuates, transits and localizes in the vicinity of its attractor. We show that this phenomenon occurs within some critical range of noise intensities. A noise-induced shift into the range of smaller global average temperatures corresponding to substantial oscillations of the Earth's vegetation cover is revealed. Our analysis demonstrates that the climate-vegetation interactions essentially contribute to climate dynamics and should be taken into account in more precise and complex models of climate variability.

Creation and protection of entanglement in systems out of thermal equilibrium

NASA Astrophysics Data System (ADS)

Bellomo, Bruno; Antezza, Mauro

2013-11-01

We investigate the creation of entanglement between two quantum emitters interacting with a realistic common stationary electromagnetic field out of thermal equilibrium. In the case of two qubits we show that the absence of equilibrium allows the generation of steady entangled states, which is inaccessible at thermal equilibrium and is realized without any further external action on the two qubits. We first give a simple physical interpretation of the phenomenon in a specific case and then we report a detailed investigation on the dependence of the entanglement dynamics on the various physical parameters involved. Sub- and super-radiant effects are discussed, and qualitative differences in the dynamics concerning both creation and protection of entanglement according to the initial two-qubit state are pointed out.

The Painting-Sponging Analogy for Chemical Equilibrium

NASA Astrophysics Data System (ADS)

Gamitz, Adoni

1997-05-01

An analogy for chemical equilibrium is presented, in which high school or younger students can follow the advance towards equilibrium and its final dynamic nature. The relative opposition between forward and backward processes in a real chemical reaction is exemplified by the distance of a road line that is painted by one person and erased by another, both with different skills and working speeds. The graphical results of the progress of the line distance is entirely similar to the increasing of products concentration in a chemical reaction starting from the reactants. In the analogy, the final equilibrium position is independent of the starting point, as well as in a real chemical process. A simple basic program is included for interactive learning purposes.

Observations and modeling of San Diego beaches during El Niño

NASA Astrophysics Data System (ADS)

Doria, André; Guza, R. T.; O'Reilly, William C.; Yates, M. L.

2016-08-01

Subaerial sand levels were observed at five southern California beaches for 16 years, including notable El Niños in 1997-98 and 2009-10. An existing, empirical shoreline equilibrium model, driven with wave conditions estimated using a regional buoy network, simulates well the seasonal changes in subaerial beach width (e.g. the cross-shore location of the MSL contour) during non-El Niño years, similar to previous results with a 5-year time series lacking an El Niño winter. The existing model correctly identifies the 1997-98 El Niño winter conditions as more erosive than 2009-10, but overestimates shoreline erosion during both El Niños. The good skill of the existing equilibrium model in typical conditions does not necessarily extrapolate to extreme erosion on these beaches where a few meters thick sand layer often overlies more resistant layers. The modest over-prediction of the 2009-10 El Niño is reduced by gradually decreasing the model mobility of highly eroded shorelines (simulating cobbles, kelp wrack, shell hash, or other stabilizing layers). Over prediction during the more severe 1997-98 El Niño is corrected by stopping model erosion when resilient surfaces (identified with aerial imagery) are reached. The trained model provides a computationally simple (e.g. nonlinear first order differential equation) representation of the observed relationship between incident waves and shoreline change.

Proceedings of Workshop on Atmospheric Density and Aerodynamic Drag Models for Air Force Operations Held at Air Force Geophysics Laboratory on 20-22 October 1987. Volume 1

DTIC Science & Technology

1990-02-13

considered with these production processes in a simple photochemical equilibrium calculation , we are able to determine the contribution each makes to the...Hessian matrix of second derivatives (which is required in the Newton-Raphson procedure) by the vector product of the gradient (VJ) and its transpose...was focused on the altitude region 80-250 Km. Papers were presented in the folowing areas: Air Force requirements , physics of density and drag

Formation, levitation, and stability of prominences in the magnetized solar atmosphere

NASA Technical Reports Server (NTRS)

Drake, J. F.; Mok, Y.; Van Hoven, G.

1993-01-01

The dynamic formation of prominences in the initial magnetothermal equilibrium and their stability to sideward displacements are investigated focusing on the structure of the 2D solar atmosphere in the presence of coronal arcades or loops. A model based on 2D magnetohydrodynamic equations takes into account gravity, compressible flows, heating, radiation, anisotropic thermal conduction, and coupling to a deep chromosphere. It is found that prominences in simple arcades characterized by magnetic field with significant curvature at the apex are unstable to a lateral displacement.

Thermodynamic metrics and optimal paths.

PubMed

Sivak, David A; Crooks, Gavin E

2012-05-11

A fundamental problem in modern thermodynamics is how a molecular-scale machine performs useful work, while operating away from thermal equilibrium without excessive dissipation. To this end, we derive a friction tensor that induces a Riemannian manifold on the space of thermodynamic states. Within the linear-response regime, this metric structure controls the dissipation of finite-time transformations, and bestows optimal protocols with many useful properties. We discuss the connection to the existing thermodynamic length formalism, and demonstrate the utility of this metric by solving for optimal control parameter protocols in a simple nonequilibrium model.

Equilibrium and disequilibrium chemistry of adiabatic, solar-composition planetary atmospheres

NASA Technical Reports Server (NTRS)

Lewis, J. S.

1976-01-01

The impact of atmospheric and cloud-structure models on the nonequilibrium chemical behavior of the atmospheres of the Jovian planets is discussed. Quantitative constraints on photochemical, lightning, and charged-particle production of organic matter and chromophores are emphasized whenever available. These considerations imply that inorganic chromophore production is far more important than that of organic chromophores, and that lightning is probably a negligibly significant process relative to photochemistry on Jupiter. Production of complex molecules by gas-phase disequilibrium processes on Saturn, Uranus, and Neptune is severely limited by condensation of even simple intermediates.

Inverse design of an isotropic suspended Kirchhoff rod: theoretical and numerical results on the uniqueness of the natural shape.

PubMed

Bertails-Descoubes, Florence; Derouet-Jourdan, Alexandre; Romero, Victor; Lazarus, Arnaud

2018-04-01

Solving the equations for Kirchhoff elastic rods has been widely explored for decades in mathematics, physics and computer science, with significant applications in the modelling of thin flexible structures such as DNA, hair or climbing plants. As demonstrated in previous experimental and theoretical studies, the natural curvature plays an important role in the equilibrium shape of a Kirchhoff rod, even in the simple case where the rod is isotropic and suspended under gravity. In this paper, we investigate the reverse problem: can we characterize the natural curvature of a suspended isotropic rod, given an equilibrium curve? We prove that although there exists an infinite number of natural curvatures that are compatible with the prescribed equilibrium, they are all equivalent in the sense that they correspond to a unique natural shape for the rod. This natural shape can be computed efficiently by solving in sequence three linear initial value problems, starting from any framing of the input curve. We provide several numerical experiments to illustrate this uniqueness result, and finally discuss its potential impact on non-invasive parameter estimation and inverse design of thin elastic rods.

Inverse design of an isotropic suspended Kirchhoff rod: theoretical and numerical results on the uniqueness of the natural shape

NASA Astrophysics Data System (ADS)

Bertails-Descoubes, Florence; Derouet-Jourdan, Alexandre; Romero, Victor; Lazarus, Arnaud

2018-04-01

Solving the equations for Kirchhoff elastic rods has been widely explored for decades in mathematics, physics and computer science, with significant applications in the modelling of thin flexible structures such as DNA, hair or climbing plants. As demonstrated in previous experimental and theoretical studies, the natural curvature plays an important role in the equilibrium shape of a Kirchhoff rod, even in the simple case where the rod is isotropic and suspended under gravity. In this paper, we investigate the reverse problem: can we characterize the natural curvature of a suspended isotropic rod, given an equilibrium curve? We prove that although there exists an infinite number of natural curvatures that are compatible with the prescribed equilibrium, they are all equivalent in the sense that they correspond to a unique natural shape for the rod. This natural shape can be computed efficiently by solving in sequence three linear initial value problems, starting from any framing of the input curve. We provide several numerical experiments to illustrate this uniqueness result, and finally discuss its potential impact on non-invasive parameter estimation and inverse design of thin elastic rods.

Dynamic non-equilibrium wall-modeling for large eddy simulation at high Reynolds numbers

NASA Astrophysics Data System (ADS)

Kawai, Soshi; Larsson, Johan

2013-01-01

A dynamic non-equilibrium wall-model for large-eddy simulation at arbitrarily high Reynolds numbers is proposed and validated on equilibrium boundary layers and a non-equilibrium shock/boundary-layer interaction problem. The proposed method builds on the prior non-equilibrium wall-models of Balaras et al. [AIAA J. 34, 1111-1119 (1996)], 10.2514/3.13200 and Wang and Moin [Phys. Fluids 14, 2043-2051 (2002)], 10.1063/1.1476668: the failure of these wall-models to accurately predict the skin friction in equilibrium boundary layers is shown and analyzed, and an improved wall-model that solves this issue is proposed. The improvement stems directly from reasoning about how the turbulence length scale changes with wall distance in the inertial sublayer, the grid resolution, and the resolution-characteristics of numerical methods. The proposed model yields accurate resolved turbulence, both in terms of structure and statistics for both the equilibrium and non-equilibrium flows without the use of ad hoc corrections. Crucially, the model accurately predicts the skin friction, something that existing non-equilibrium wall-models fail to do robustly.

Room temperature ionic liquids: A simple model. Effect of chain length and size of intermolecular potential on critical temperature.

PubMed

Chapela, Gustavo A; Guzmán, Orlando; Díaz-Herrera, Enrique; del Río, Fernando

2015-04-21

A model of a room temperature ionic liquid can be represented as an ion attached to an aliphatic chain mixed with a counter ion. The simple model used in this work is based on a short rigid tangent square well chain with an ion, represented by a hard sphere interacting with a Yukawa potential at the head of the chain, mixed with a counter ion represented as well by a hard sphere interacting with a Yukawa potential of the opposite sign. The length of the chain and the depth of the intermolecular forces are investigated in order to understand which of these factors are responsible for the lowering of the critical temperature. It is the large difference between the ionic and the dispersion potentials which explains this lowering of the critical temperature. Calculation of liquid-vapor equilibrium orthobaric curves is used to estimate the critical points of the model. Vapor pressures are used to obtain an estimate of the triple point of the different models in order to calculate the span of temperatures where they remain a liquid. Surface tensions and interfacial thicknesses are also reported.

Nonlinear relative-proportion-based route adjustment process for day-to-day traffic dynamics: modeling, equilibrium and stability analysis

NASA Astrophysics Data System (ADS)

Zhu, Wenlong; Ma, Shoufeng; Tian, Junfang; Li, Geng

2016-11-01

Travelers' route adjustment behaviors in a congested road traffic network are acknowledged as a dynamic game process between them. Existing Proportional-Switch Adjustment Process (PSAP) models have been extensively investigated to characterize travelers' route choice behaviors; PSAP has concise structure and intuitive behavior rule. Unfortunately most of which have some limitations, i.e., the flow over adjustment problem for the discrete PSAP model, the absolute cost differences route adjustment problem, etc. This paper proposes a relative-Proportion-based Route Adjustment Process (rePRAP) maintains the advantages of PSAP and overcomes these limitations. The rePRAP describes the situation that travelers on higher cost route switch to those with lower cost at the rate that is unilaterally depended on the relative cost differences between higher cost route and its alternatives. It is verified to be consistent with the principle of the rational behavior adjustment process. The equivalence among user equilibrium, stationary path flow pattern and stationary link flow pattern is established, which can be applied to judge whether a given network traffic flow has reached UE or not by detecting the stationary or non-stationary state of link flow pattern. The stability theorem is proved by the Lyapunov function approach. A simple example is tested to demonstrate the effectiveness of the rePRAP model.

Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

NASA Astrophysics Data System (ADS)

Yan, Jiawei; Ke, Youqi

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method, the important effects of disorders remain poorly understood. Here, we report a generalized non-equilibrium vertex correction (NVC) method with coherent potential approximation to treat the disorder effects in quantum transport simulation. With this generalized NVC method, any averaged product of two single-particle Green's functions can be obtained by solving a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified scheme. Moreover, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles simulation. We prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disorder nanoelectronics. Shanghaitech start-up fund.

Simulations for Teaching Chemical Equilibrium

NASA Astrophysics Data System (ADS)

Huddle, Penelope A.; White, Margaret Dawn; Rogers, Fiona

2000-07-01

This paper outlines a systematic approach to teaching chemical equilibrium using simulation experiments that address most known alternate conceptions in the topic. Graphs drawn using the data from the simulations are identical to those obtained using real experimental data for reactions that go to equilibrium. This allows easy mapping of the analogy to the target. The requirements for the simulations are simple and inexpensive, making them accessible to even the poorest schools. The simulations can be adapted for all levels, from pupils who are first encountering equilibrium through students in tertiary education to qualified teachers who have experienced difficulty in teaching the topic. The simulations were piloted on four very different audiences. Minor modifications were then made before the Equilibrium Games as reported in this paper were tested on three groups of subjects: a Grade 12 class, college students, and university Chemistry I students. Marked improvements in understanding of the concept were shown in two of the three sets of subjects.

Numerical tests of local scale invariance in ageing q-state Potts models

NASA Astrophysics Data System (ADS)

Lorenz, E.; Janke, W.

2007-01-01

Much effort has been spent over the last years to achieve a coherent theoretical description of ageing as a non-linear dynamics process. Long supposed to be a consequence of the slow dynamics of glassy systems only, ageing phenomena could also be identified in the phase-ordering kinetics of simple ferromagnets. As a phenomenological approach Henkel et al. developed a group of local scale transformations under which two-time autocorrelation and response functions should transform covariantly. This work is to extend previous numerical tests of the predicted scaling functions for the Ising model by Monte Carlo simulations of two-dimensional q-state Potts models with q=3 and 8, which, in equilibrium, undergo temperature-driven phase transitions of second and first order, respectively.

Non-monotonicity and divergent time scale in Axelrod model dynamics

NASA Astrophysics Data System (ADS)

Vazquez, F.; Redner, S.

2007-04-01

We study the evolution of the Axelrod model for cultural diversity, a prototypical non-equilibrium process that exhibits rich dynamics and a dynamic phase transition between diversity and an inactive state. We consider a simple version of the model in which each individual possesses two features that can assume q possibilities. Within a mean-field description in which each individual has just a few interaction partners, we find a phase transition at a critical value qc between an active, diverse state for q < qc and a frozen state. For q lesssim qc, the density of active links is non-monotonic in time and the asymptotic approach to the steady state is controlled by a time scale that diverges as (q-qc)-1/2.

Photoinduced aging and viscosity evolution in Se-rich Ge-Se glasses

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

Gueguen, Yann; Sangleboeuf, Jean-Christophe; Rouxel, Tanguy

We propose here to investigate the non-equilibrium viscosity of Ge-Se glasses under and after light irradiation. Ge{sub 10}Se{sub 90} and Ge{sub 20}Se{sub 80} fibers have been aged in the dark and under ambient light, over months. During aging, both the relaxation of enthalpy and the viscosity have been investigated. The viscosity was measured by shear relaxation-recovery tests allowing the measurement of non-equilibrium viscosity. When Ge{sub 10}Se{sub 90} glass fibers are aged under irradiation, a relatively fast fictive temperature decrease is observed. Concomitantly, during aging under irradiation, the non-equilibrium viscosity increases and reaches an equilibrium after two months of aging. Thismore » viscosity increase is also observed in Ge{sub 20}Se{sub 80} fibers. Nevertheless, this equilibrium viscosity is far below the viscosity expected at the configurational equilibrium. As soon as the irradiation ceases, the viscosity increases almost instantaneously by about one order of magnitude. Then, if the fibers are kept in the dark, their viscosity slowly increases over months. The analysis of the shear relaxation functions shows that the aging is thermorheologically simple. On the other side, there is no simple relaxation between the shear relaxation functions measured under irradiation and those measured in the dark. These results clearly suggest that a very specific photoinduced aging process occurs under irradiation. This aging is due to photorelaxation. Nevertheless, the viscosity changes are not solely correlated to photoaging and photorelaxation. A scenario is proposed to explain all the observed viscosity evolutions under and after irradiation, on the basis of photoinduced transient defects.« less

Nonequilibrium Langevin dynamics: A demonstration study of shear flow fluctuations in a simple fluid

NASA Astrophysics Data System (ADS)

Belousov, Roman; Cohen, E. G. D.; Rondoni, Lamberto

2017-08-01

The present paper is based on a recent success of the second-order stochastic fluctuation theory in describing time autocorrelations of equilibrium and nonequilibrium physical systems. In particular, it was shown to yield values of the related deterministic parameters of the Langevin equation for a Couette flow in a microscopic molecular dynamics model of a simple fluid. In this paper we find all the remaining constants of the stochastic dynamics, which then is simulated numerically and compared directly with the original physical system. By using these data, we study in detail the accuracy and precision of a second-order Langevin model for nonequilibrium physical systems theoretically and computationally. We find an intriguing relation between an applied external force and cumulants of the resulting flow fluctuations. This is characterized by a linear dependence of an athermal cumulant ratio, an apposite quantity introduced here. In addition, we discuss how the order of a given Langevin dynamics can be raised systematically by introducing colored noise.

Inertial migration of deformable droplets in a microchannel

NASA Astrophysics Data System (ADS)

Chen, Xiaodong; Xue, Chundong; Zhang, Li; Hu, Guoqing; Jiang, Xingyu; Sun, Jiashu

2014-11-01

The microfluidic inertial effect is an effective way of focusing and sorting droplets suspended in a carrier fluid in microchannels. To understand the flow dynamics of microscale droplet migration, we conduct numerical simulations on the droplet motion and deformation in a straight microchannel. The results are compared with preliminary experiments and theoretical analysis. In contrast to most existing literature, the present simulations are three-dimensional and full length in the streamwise direction and consider the confinement effects for a rectangular cross section. To thoroughly examine the effect of the velocity distribution, the release positions of single droplets are varied in a quarter of the channel cross section based on the geometrical symmetries. The migration dynamics and equilibrium positions of the droplets are obtained for different fluid velocities and droplet sizes. Droplets with diameters larger than half of the channel height migrate to the centerline in the height direction and two equilibrium positions are observed between the centerline and the wall in the width direction. In addition to the well-known Segré-Silberberg equilibrium positions, new equilibrium positions closer to the centerline are observed. This finding is validated by preliminary experiments that are designed to introduce droplets at different initial lateral positions. Small droplets also migrate to two equilibrium positions in the quarter of the channel cross section, but the coordinates in the width direction are between the centerline and the wall. The equilibrium positions move toward the centerlines with increasing Reynolds number due to increasing deformations of the droplets. The distributions of the lift forces, angular velocities, and the deformation parameters of droplets along the two confinement direction are investigated in detail. Comparisons are made with theoretical predictions to determine the fundamentals of droplet migration in microchannels. In addition, existence of the inner equilibrium position is linked to the quartic velocity distribution in the width direction through a simple model for the slip angular velocities of droplets.

Principles of Stagewise Separation Process Calculations: A Simple Algebraic Approach Using Solvent Extraction.

ERIC Educational Resources Information Center

Crittenden, Barry D.

1991-01-01

A simple liquid-liquid equilibrium (LLE) system involving a constant partition coefficient based on solute ratios is used to develop an algebraic understanding of multistage contacting in a first-year separation processes course. This algebraic approach to the LLE system is shown to be operable for the introduction of graphical techniques…

Influence of temperature fluctuations on equilibrium
ice sheet volume

NASA Astrophysics Data System (ADS)

Bøgeholm Mikkelsen, Troels; Grinsted, Aslak; Ditlevsen, Peter

2018-01-01

Forecasting the future sea level relies on accurate modeling of the response of the Greenland and Antarctic ice sheets to changing temperatures. The surface mass balance (SMB) of the Greenland Ice Sheet (GrIS) has a nonlinear response to warming. Cold and warm anomalies of equal size do not cancel out and it is therefore important to consider the effect of interannual fluctuations in temperature. We find that the steady-state volume of an ice sheet is biased toward larger size if interannual temperature fluctuations are not taken into account in numerical modeling of the ice sheet. We illustrate this in a simple ice sheet model and find that the equilibrium ice volume is approximately 1 m SLE (meters sea level equivalent) smaller when the simple model is forced with fluctuating temperatures as opposed to a stable climate. It is therefore important to consider the effect of interannual temperature fluctuations when designing long experiments such as paleo-spin-ups. We show how the magnitude of the potential bias can be quantified statistically. For recent simulations of the Greenland Ice Sheet, we estimate the bias to be 30 Gt yr-1 (24-59 Gt yr-1, 95 % credibility) for a warming of 3 °C above preindustrial values, or 13 % (10-25, 95 % credibility) of the present-day rate of ice loss. Models of the Greenland Ice Sheet show a collapse threshold beyond which the ice sheet becomes unsustainable. The proximity of the threshold will be underestimated if temperature fluctuations are not taken into account. We estimate the bias to be 0.12 °C (0.10-0.18 °C, 95 % credibility) for a recent estimate of the threshold. In light of our findings it is important to gauge the extent to which this increased variability will influence the mass balance of the ice sheets.

Energetics and Self-Assembly of Amphipathic Peptide Pores in Lipid Membranes

PubMed Central

Zemel, Assaf; Fattal, Deborah R.; Ben-Shaul, Avinoam

2003-01-01

We present a theoretical study of the energetics, equilibrium size, and size distribution of membrane pores composed of electrically charged amphipathic peptides. The peptides are modeled as cylinders (mimicking α-helices) carrying different amounts of charge, with the charge being uniformly distributed over a hydrophilic face, defined by the angle subtended by polar amino acid residues. The free energy of a pore of a given radius, R, and a given number of peptides, s, is expressed as a sum of the peptides' electrostatic charging energy (calculated using Poisson-Boltzmann theory), and the lipid-perturbation energy associated with the formation of a membrane rim (which we model as being semitoroidal) in the gap between neighboring peptides. A simple phenomenological model is used to calculate the membrane perturbation energy. The balance between the opposing forces (namely, the radial free energy derivatives) associated with the electrostatic free energy that favors large R, and the membrane perturbation term that favors small R, dictates the equilibrium properties of the pore. Systematic calculations are reported for circular pores composed of various numbers of peptides, carrying different amounts of charge (1–6 elementary, positive charges) and characterized by different polar angles. We find that the optimal R's, for all (except, possibly, very weakly) charged peptides conform to the “toroidal” pore model, whereby a membrane rim larger than ∼1 nm intervenes between neighboring peptides. Only weakly charged peptides are likely to form “barrel-stave” pores where the peptides essentially touch one another. Treating pore formation as a two-dimensional self-assembly phenomenon, a simple statistical thermodynamic model is formulated and used to calculate pore size distributions. We find that the average pore size and size polydispersity increase with peptide charge and with the amphipathic polar angle. We also argue that the transition of peptides from the adsorbed to the inserted (membrane pore) state is cooperative and thus occurs rather abruptly upon a change in ambient conditions. PMID:12668433

Microscale models of partially molten rocks and their macroscale physical properties

NASA Astrophysics Data System (ADS)

Rudge, J. F.

2017-12-01

Any geodynamical model of melt transport in the Earth's mantle requires constitutive laws for the rheology of partially molten rock. These constitutive laws are poorly known, and one way to make progress in our understanding is through the upscaling of microscale models which describe physics at the scale of individual mineral grains. Crucially, many upscaled physical properties (such as permeability) depend not only on how much melt is present, but on how that melt is arranged at the microscale; i.e. on the geometry of the melt network. Here I will present some new calculations of equilibrium melt network geometries around idealised tetrakaidecahedral grains. In contrast to several previous calculations of textural equilibrium, these calculations allow for a both a liquid-phase and a solid-phase topology that can tile 3D space. The calculations are based on a simple minimisation of surface energy using the finite element method. In these simple models just two parameters control the topology of the melt network: the porosity (volume fraction of melt), and the dihedral angle. The consquences of these melt geometries for upscaled properties such as permeability; electrical conductivity; and importantly, effective viscosity will be explored. Recent theoretical work [1,2] has suggested that in diffusion creep a small amount of melt may dramatically reduce the effective shear viscosity of a partially molten rock, with profound consequences for the nature of the asthenosphere. This contribution will show that this reduction in viscosity may have been significantly overestimated, so that the drop in the effective viscosity at onset of melting is more modest. [1] Takei, Y., and B. K. Holtzman (2009), Viscous constitutive relations of solid-liquid composites in terms of grain boundary contiguity: 1. Grain boundary diffusion control model, J. Geophys. Res., 114, B06205.[2] Holtzmann B. K. (2016) Questions on the existence, persistence, and mechanical effects of a very small melt fraction in the asthenosphere, Geophys. Geochem. Geosyst. 17, 470-484.

Dynamics of stochastic SEIS epidemic model with varying population size

NASA Astrophysics Data System (ADS)

Liu, Jiamin; Wei, Fengying

2016-12-01

We introduce the stochasticity into a deterministic model which has state variables susceptible-exposed-infected with varying population size in this paper. The infected individuals could return into susceptible compartment after recovering. We show that the stochastic model possesses a unique global solution under building up a suitable Lyapunov function and using generalized Itô's formula. The densities of the exposed and infected tend to extinction when some conditions are being valid. Moreover, the conditions of persistence to a global solution are derived when the parameters are subject to some simple criteria. The stochastic model admits a stationary distribution around the endemic equilibrium, which means that the disease will prevail. To check the validity of the main results, numerical simulations are demonstrated as end of this contribution.

Star Formation and Gas Dynamics in Galactic Disks: Physical Processes and Numerical Models

NASA Astrophysics Data System (ADS)

Ostriker, Eve C.

2011-04-01

Star formation depends on the available gaseous ``fuel'' as well as galactic environment, with higher specific star formation rates where gas is predominantly molecular and where stellar (and dark matter) densities are higher. The partition of gas into different thermal components must itself depend on the star formation rate, since a steady state distribution requires a balance between heating (largely from stellar UV for the atomic component) and cooling. In this presentation, I discuss a simple thermal and dynamical equilibrium model for the star formation rate in disk galaxies, where the basic inputs are the total surface density of gas and the volume density of stars and dark matter, averaged over ~kpc scales. Galactic environment is important because the vertical gravity of the stars and dark matter compress gas toward the midplane, helping to establish the pressure, and hence the cooling rate. In equilibrium, the star formation rate must evolve until the gas heating rate is high enough to balance this cooling rate and maintain the pressure imposed by the local gravitational field. In addition to discussing the formulation of this equilibrium model, I review the current status of numerical simulations of multiphase disks, focusing on measurements of quantities that characterize the mean properties of the diffuse ISM. Based on simulations, turbulence levels in the diffuse ISM appear relatively insensitive to local disk conditions and energetic driving rates, consistent with observations. It remains to be determined, both from observations and simulations, how mass exchange processes control the ratio of cold-to-warm gas in the atomic ISM.

Variational study of fermionic and bosonic systems with non-Gaussian states: Theory and applications

NASA Astrophysics Data System (ADS)

Shi, Tao; Demler, Eugene; Ignacio Cirac, J.

2018-03-01

We present a new variational method for investigating the ground state and out of equilibrium dynamics of quantum many-body bosonic and fermionic systems. Our approach is based on constructing variational wavefunctions which extend Gaussian states by including generalized canonical transformations between the fields. The key advantage of such states compared to simple Gaussian states is presence of non-factorizable correlations and the possibility of describing states with strong entanglement between particles. In contrast to the commonly used canonical transformations, such as the polaron or Lang-Firsov transformations, we allow parameters of the transformations to be time dependent, which extends their regions of applicability. We derive equations of motion for the parameters characterizing the states both in real and imaginary time using the differential structure of the variational manifold. The ground state can be found by following the imaginary time evolution until it converges to a steady state. Collective excitations in the system can be obtained by linearizing the real-time equations of motion in the vicinity of the imaginary time steady-state solution. Our formalism allows us not only to determine the energy spectrum of quasiparticles and their lifetime, but to obtain the complete spectral functions and to explore far out of equilibrium dynamics such as coherent evolution following a quantum quench. We illustrate and benchmark this framework with several examples: a single polaron in the Holstein and Su-Schrieffer-Heeger models, non-equilibrium dynamics in the spin-boson and Kondo models, the superconducting to charge density wave phase transitions in the Holstein model.

EQ3NR, a computer program for geochemical aqueous speciation-solubility calculations: Theoretical manual, user`s guide, and related documentation (Version 7.0); Part 3

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

Wolery, T.J.

1992-09-14

EQ3NR is an aqueous solution speciation-solubility modeling code. It is part of the EQ3/6 software package for geochemical modeling. It computes the thermodynamic state of an aqueous solution by determining the distribution of chemical species, including simple ions, ion pairs, and complexes, using standard state thermodynamic data and various equations which describe the thermodynamic activity coefficients of these species. The input to the code describes the aqueous solution in terms of analytical data, including total (analytical) concentrations of dissolved components and such other parameters as the pH, pHCl, Eh, pe, and oxygen fugacity. The input may also include a desiredmore » electrical balancing adjustment and various constraints which impose equilibrium with special pure minerals, solid solution end-member components (of specified mole fractions), and gases (of specified fugacities). The code evaluates the degree of disequilibrium in terms of the saturation index (SI = 1og Q/K) and the thermodynamic affinity (A = {minus}2.303 RT log Q/K) for various reactions, such as mineral dissolution or oxidation-reduction in the aqueous solution itself. Individual values of Eh, pe, oxygen fugacity, and Ah (redox affinity) are computed for aqueous redox couples. Equilibrium fugacities are computed for gas species. The code is highly flexible in dealing with various parameters as either model inputs or outputs. The user can specify modification or substitution of equilibrium constants at run time by using options on the input file.« less

Simple Ion Channels: From Structure to Electrophysiology and Back

NASA Technical Reports Server (NTRS)

Pohorille, Andrzej

2018-01-01

A reliable way to establish whether our understanding of a channel is satisfactory is to reproduce its measured ionic conductance over a broad range of applied voltages in computer simulations. In molecular dynamics (MD), this can be done by way of applying an external electric field to the system and counting the number of ions that traverse the channel per unit time. Since this approach is computationally very expensive, we have developed a markedly more efficient alternative in which MD is combined with the electrodiffusion (ED) equation. In this approach, the assumptions of the ED equation can be rigorously tested, and the precision and consistency of the calculated conductance can be determined. We have demonstrated that the full current/voltage dependence and the underlying free energy profile for a simple channel can be reliably calculated from equilibrium or non-equilibrium MD simulations at a single voltage. To carry out MD simulations, a structural model of a channel has to be assumed, which is an important constraint, considering that high-resolution structures are available for only very few simple channels. If the comparison of calculated ionic conductance with electrophysiological data is satisfactory, it greatly increases our confidence that the structure and the function are described sufficiently accurately. We examined the validity of the ED for several channels embedded in phospholipid membranes - four naturally occurring channels: trichotoxin, alamethicin, p7 from hepatitis C virus (HCV) and Vpu from the HIV-1 virus, and a synthetic, hexameric channel, formed by a 21-residue peptide that contains only leucine and serine. All these channels mediate transport of potassium and chloride ions. It was found that the ED equation is satisfactory for these systems. In some of them experimental and calculated electrophysiological properties are in good agreement, whereas in others there are strong indications that the structural models are incorrect.

Looking for the WIMP next door

NASA Astrophysics Data System (ADS)

Evans, Jared A.; Gori, Stefania; Shelton, Jessie

2018-02-01

We comprehensively study experimental constraints and prospects for a class of minimal hidden sector dark matter (DM) models, highlighting how the cosmological history of these models informs the experimental signals. We study simple `secluded' models, where the DM freezes out into unstable dark mediator states, and consider the minimal cosmic history of this dark sector, where coupling of the dark mediator to the SM was sufficient to keep the two sectors in thermal equilibrium at early times. In the well-motivated case where the dark mediators couple to the Standard Model (SM) via renormalizable interactions, the requirement of thermal equilibrium provides a minimal, UV-insensitive, and predictive cosmology for hidden sector dark matter. We call DM that freezes out of a dark radiation bath in thermal equilibrium with the SM a WIMP next door, and demonstrate that the parameter space for such WIMPs next door is sharply defined, bounded, and in large part potentially accessible. This parameter space, and the corresponding signals, depend on the leading interaction between the SM and the dark mediator; we establish it for both Higgs and vector portal interactions. In particular, there is a cosmological lower bound on the portal coupling strength necessary to thermalize the two sectors in the early universe. We determine this thermalization floor as a function of equilibration temperature for the first time. We demonstrate that direct detection experiments are currently probing this cosmological lower bound in some regions of parameter space, while indirect detection signals and terrestrial searches for the mediator cut further into the viable parameter space. We present regions of interest for both direct detection and dark mediator searches, including motivated parameter space for the direct detection of sub-GeV DM.

[Developments in preparation and experimental method of solid phase microextraction fibers].

PubMed

Yi, Xu; Fu, Yujie

2004-09-01

Solid phase microextraction (SPME) is a simple and effective adsorption and desorption technique, which concentrates volatile or nonvolatile compounds from liquid samples or headspace of samples. SPME is compatible with analyte separation and detection by gas chromatography, high performance liquid chromatography, and other instrumental methods. It can provide many advantages, such as wide linear scale, low solvent and sample consumption, short analytical times, low detection limits, simple apparatus, and so on. The theory of SPME is introduced, which includes equilibrium theory and non-equilibrium theory. The novel development of fiber preparation methods and relative experimental techniques are discussed. In addition to commercial fiber preparation, different newly developed fabrication techniques, such as sol-gel, electronic deposition, carbon-base adsorption, high-temperature epoxy immobilization, are presented. Effects of extraction modes, selection of fiber coating, optimization of operating conditions, method sensitivity and precision, and systematical automation, are taken into considerations in the analytical process of SPME. A simple perspective of SPME is proposed at last.

An equilibrium-conserving taxation scheme for income from capital

NASA Astrophysics Data System (ADS)

Tempere, Jacques

2018-02-01

Under conditions of market equilibrium, the distribution of capital income follows a Pareto power law, with an exponent that characterizes the given equilibrium. Here, a simple taxation scheme is proposed such that the post-tax capital income distribution remains an equilibrium distribution, albeit with a different exponent. This taxation scheme is shown to be progressive, and its parameters can be simply derived from (i) the total amount of tax that will be levied, (ii) the threshold selected above which capital income will be taxed and (iii) the total amount of capital income. The latter can be obtained either by using Piketty's estimates of the capital/labor income ratio or by fitting the initial Pareto exponent. Both ways moreover provide a check on the amount of declared income from capital.

Explicit Computations of Instantons and Large Deviations in Beta-Plane Turbulence

NASA Astrophysics Data System (ADS)

Laurie, J.; Bouchet, F.; Zaboronski, O.

2012-12-01

We use a path integral formalism and instanton theory in order to make explicit analytical predictions about large deviations and rare events in beta-plane turbulence. The path integral formalism is a concise way to get large deviation results in dynamical systems forced by random noise. In the most simple cases, it leads to the same results as the Freidlin-Wentzell theory, but it has a wider range of applicability. This approach is however usually extremely limited, due to the complexity of the theoretical problems. As a consequence it provides explicit results in a fairly limited number of models, often extremely simple ones with only a few degrees of freedom. Few exception exist outside the realm of equilibrium statistical physics. We will show that the barotropic model of beta-plane turbulence is one of these non-equilibrium exceptions. We describe sets of explicit solutions to the instanton equation, and precise derivations of the action functional (or large deviation rate function). The reason why such exact computations are possible is related to the existence of hidden symmetries and conservation laws for the instanton dynamics. We outline several applications of this apporach. For instance, we compute explicitly the very low probability to observe flows with an energy much larger or smaller than the typical one. Moreover, we consider regimes for which the system has multiple attractors (corresponding to different numbers of alternating jets), and discuss the computation of transition probabilities between two such attractors. These extremely rare events are of the utmost importance as the dynamics undergo qualitative macroscopic changes during such transitions.

Cell-Division Behavior in a Heterogeneous Swarm Environment.

PubMed

Erskine, Adam; Herrmann, J Michael

2015-01-01

We present a system of virtual particles that interact using simple kinetic rules. It is known that heterogeneous mixtures of particles can produce particularly interesting behaviors. Here we present a two-species three-dimensional swarm in which a behavior emerges that resembles cell division. We show that the dividing behavior exists across a narrow but finite band of parameters and for a wide range of population sizes. When executed in a two-dimensional environment the swarm's characteristics and dynamism manifest differently. In further experiments we show that repeated divisions can occur if the system is extended by a biased equilibrium process to control the split of populations. We propose that this repeated division behavior provides a simple model for cell-division mechanisms and is of interest for the formation of morphological structure and to swarm robotics.

Equilibrium charge distribution on a finite straight one-dimensional wire

NASA Astrophysics Data System (ADS)

Batle, Josep; Ciftja, Orion; Abdalla, Soliman; Elhoseny, Mohamed; Alkhambashi, Majid; Farouk, Ahmed

2017-09-01

The electrostatic properties of uniformly charged regular bodies are prominently discussed on college-level electromagnetism courses. However, one of the most basic problems of electrostatics that deals with how a continuous charge distribution reaches equilibrium is rarely mentioned at this level. In this work we revisit the problem of equilibrium charge distribution on a straight one-dimensional (1D) wire with finite length. The majority of existing treatments in the literature deal with the 1D wire as a limiting case of a higher-dimensional structure that can be treated analytically for a Coulomb interaction potential between point charges. Surprisingly, different models (for instance, an ellipsoid or a cylinder model) may lead to different results, thus there is even some ambiguity on whether the problem is well-posed. In this work we adopt a different approach where we do not start with any higher-dimensional body that reduces to a 1D wire in the appropriate limit. Instead, our starting point is the obvious one, a finite straight 1D wire that contains charge. However, the new tweak in the model is the assumption that point charges interact with each other via a non-Coulomb power-law interaction potential. This potential is well-behaved, allows exact analytical results and approaches the standard Coulomb interaction potential as a limit. The results originating from this approach suggest that the equilibrium charge distribution for a finite straight 1D wire is a uniform charge density when the power-law interaction potential approaches the Coulomb interaction potential as a suitable limit. We contrast such a finding to results obtained using a different regularised logarithmic interaction potential which allows exact treatment in 1D. The present self-contained material may be of interest to instructors teaching electromagnetism as well as students who will discover that simple-looking problems may sometimes pose important scientific challenges.

Validation of a simple method of estimating plasma free cortisol: role of cortisol binding to albumin.

PubMed

Dorin, Richard I; Pai, Hemanth K; Ho, Jui T; Lewis, John G; Torpy, David J; Urban, Frank K; Qualls, Clifford R

2009-01-01

To develop, optimize, and validate a generalized mass action, equilibrium solution that incorporates measured concentrations of albumin as well as cortisol binding globulin (CBG) to estimate free cortisol. Free cortisol was estimated by Coolens method or by cubic equilibrium equation and compared to measured free cortisol, determined by ultrafiltration method, in subjects with septic shock (n=45), sepsis (n=19), and healthy controls (n=10) at 0, 30, and 60 min following administration of cosyntropin (250 mcg). The data set also included repeat testing in 30 subjects following recovery from sepsis/septic shock. The equilibrium dissociation constant for cortisol binding to albumin (K(A)) was optimized by non-linear regression. The cubic equilibrium solution was also used to model the influence of cortisol, CBG, and albumin concentration on free cortisol. Compared to measured free cortisol, the cubic solution, using an optimized K(A) of 137,800 nM, was less biased than Coolens solution, with mean percent error of -23.0% vs. -41.1% (paired t test, P<0.001). Standard deviation values were also significantly lower (Wilks' test, P<0.001) for the cubic solution (SD 35.8% vs. 40.8% for cubic vs. Coolens, respectively). Modeling studies using the cubic solution suggest an interaction effect by which low concentrations of CBG and albumin contribute to a greater increase in free cortisol than the sum of their independent effects. Mass action solutions that incorporate the measured concentration of albumin as well as CBG provide a reasonably accurate estimate of free cortisol that generalizes to conditions of health as well as a setting of hypercortisolism and low CBG and albumin concentrations associated with septic shock. Modeling studies emphasize the significant contribution of albumin deficiency and albumin-bound cortisol under conditions of CBG-deficiency, and identify a synergistic effect by which combined CBG and albumin deficiency contribute to elevation of free cortisol in septic shock.

Quantum Theory of Atoms in Molecules Charge-Charge Transfer-Dipolar Polarization Classification of Infrared Intensities.

PubMed

Duarte, Leonardo J; Richter, Wagner E; Silva, Arnaldo F; Bruns, Roy E

2017-10-26

Fundamental infrared vibrational transition intensities of gas-phase molecules are sensitive probes of changes in electronic structure accompanying small molecular distortions. Models containing charge, charge transfer, and dipolar polarization effects are necessary for a successful classification of the C-H, C-F, and C-Cl stretching and bending intensities. C-H stretching and in-plane bending vibrations involving sp 3 carbon atoms have small equilibrium charge contributions and are accurately modeled by the charge transfer-counterpolarization contribution and its interaction with equilibrium charge movement. Large C-F and C═O stretching intensities have dominant equilibrium charge movement contributions compared to their charge transfer-dipolar polarization ones and are accurately estimated by equilibrium charge and the interaction contribution. The C-F and C-Cl bending modes have charge and charge transfer-dipolar polarization contribution sums that are of similar size but opposite sign to their interaction values resulting in small intensities. Experimental in-plane C-H bends have small average intensities of 12.6 ± 10.4 km mol -1 owing to negligible charge contributions and charge transfer-counterpolarization cancellations, whereas their average out-of-plane experimental intensities are much larger, 65.7 ± 20.0 km mol -1 , as charge transfer is zero and only dipolar polarization takes place. The C-F bending intensities have large charge contributions but very small intensities. Their average experimental out-of-plane intensity of 9.9 ± 12.6 km mol -1 arises from the cancellation of large charge contributions by dipolar polarization contributions. The experimental average in-plane C-F bending intensity, 5.8 ± 7.3 km mol -1 , is also small owing to charge and charge transfer-counterpolarization sums being canceled by their interaction contributions. Models containing only atomic charges and their fluxes are incapable of describing electronic structure changes for simple molecular distortions that are of interest in classifying infrared intensities. One can expect dipolar polarization effects to also be important for larger distortions of chemical interest.

Asymptotic forms for the energy of force-free magnetic field ion figurations of translational symmetry

NASA Technical Reports Server (NTRS)

Sturrock, P. A.; Antiochos, S. K.; Klinchuk, J. A.; Roumeliotis, G.

1994-01-01

It is known from computer calculations that if a force-free magnetic field configuration is stressed progressively by footpoint displacements, the configuration expands and approaches the open configuration with the same surface flux distribution and the energy of the field increases progressively. For configurations of translationalsymmetry, it has been found empirically that the energy tends asymptotically to a certain functional form. It is here shown that analysis of a simple model of the asymptotic form of force-free fields of translational symmetry leads to and therefore justifies this functional form. According to this model, the field evolves in a well-behaved manner with no indication of instability or loss of equilibrium.

Self-assembly of metal nanostructures on binary alloy surfaces

PubMed Central

Duguet, T.; Han, Yong; Yuen, Chad; Jing, Dapeng; Ünal, Barış; Evans, J. W.; Thiel, P. A.

2011-01-01

Deposition of metals on binary alloy surfaces offers new possibilities for guiding the formation of functional metal nanostructures. This idea is explored with scanning tunneling microscopy studies and atomistic-level analysis and modeling of nonequilibrium island formation. For Au/NiAl(110), complex monolayer structures are found and compared with the simple fcc(110) bilayer structure recently observed for Ag/NiAl(110). We also consider a more complex codeposition system, (Ni + Al)/NiAl(110), which offers the opportunity for fundamental studies of self-growth of alloys including deviations for equilibrium ordering. A general multisite lattice-gas model framework enables analysis of structure selection and morphological evolution in these systems. PMID:21097706

Application of thermodynamics to silicate crystalline solutions

NASA Technical Reports Server (NTRS)

Saxena, S. K.

1972-01-01

A review of thermodynamic relations is presented, describing Guggenheim's regular solution models, the simple mixture, the zeroth approximation, and the quasi-chemical model. The possibilities of retrieving useful thermodynamic quantities from phase equilibrium studies are discussed. Such quantities include the activity-composition relations and the free energy of mixing in crystalline solutions. Theory and results of the study of partitioning of elements in coexisting minerals are briefly reviewed. A thermodynamic study of the intercrystalline and intracrystalline ion exchange relations gives useful information on the thermodynamic behavior of the crystalline solutions involved. Such information is necessary for the solution of most petrogenic problems and for geothermometry. Thermodynamic quantities for tungstates (CaWO4-SrWO4) are calculated.

Neural network for solving convex quadratic bilevel programming problems.

PubMed

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

2014-03-01

In this paper, using the idea of successive approximation, we propose a neural network to solve convex quadratic bilevel programming problems (CQBPPs), which is modeled by a nonautonomous differential inclusion. Different from the existing neural network for CQBPP, the model has the least number of state variables and simple structure. Based on the theory of nonsmooth analysis, differential inclusions and Lyapunov-like method, the limit equilibrium points sequence of the proposed neural networks can approximately converge to an optimal solution of CQBPP under certain conditions. Finally, simulation results on two numerical examples and the portfolio selection problem show the effectiveness and performance of the proposed neural network. Copyright © 2013 Elsevier Ltd. All rights reserved.

Consequences of increased longevity for wealth, fertility, and population growth

NASA Astrophysics Data System (ADS)

Bogojević, A.; Balaž, A.; Karapandža, R.

2008-01-01

We present, solve and numerically simulate a simple model that describes the consequences of increased longevity for fertility rates, population growth and the distribution of wealth in developed societies. We look at the consequences of the repeated use of life extension techniques and show that they represent a novel commodity whose introduction will profoundly influence key aspects of the economy and society in general. In particular, we uncover two phases within our simplified model, labeled as ‘mortal’ and ‘immortal’. Within the life extension scenario it is possible to have sustainable economic growth in a population of stable size, as a result of dynamical equilibrium between the two phases.

Characteristic power spectrum of diffusive interface dynamics in the two-dimensional Ising model

NASA Astrophysics Data System (ADS)

Masumoto, Yusuke; Takesue, Shinji

2018-05-01

We investigate properties of the diffusive motion of an interface in the two-dimensional Ising model in equilibrium or nonequilibrium situations. We focused on the relation between the power spectrum of a time sequence of spins and diffusive motion of an interface which was already clarified in one-dimensional systems with a nonequilibrium phase transition like the asymmetric simple exclusion process. It is clarified that the interface motion is a diffusion process with a drift force toward the higher-temperature side when the system is in contact with heat reservoirs at different temperatures and heat transfers through the system. Effects of the width of the interface are also discussed.

Coagulation-Fragmentation Model for Animal Group-Size Statistics

NASA Astrophysics Data System (ADS)

Degond, Pierre; Liu, Jian-Guo; Pego, Robert L.

2017-04-01

We study coagulation-fragmentation equations inspired by a simple model proposed in fisheries science to explain data for the size distribution of schools of pelagic fish. Although the equations lack detailed balance and admit no H-theorem, we are able to develop a rather complete description of equilibrium profiles and large-time behavior, based on recent developments in complex function theory for Bernstein and Pick functions. In the large-population continuum limit, a scaling-invariant regime is reached in which all equilibria are determined by a single scaling profile. This universal profile exhibits power-law behavior crossing over from exponent -2/3 for small size to -3/2 for large size, with an exponential cutoff.

Exactly solvable models of growing interfaces and lattice gases: the Arcetri models, ageing and logarithmic sub-ageing

NASA Astrophysics Data System (ADS)

Durang, Xavier; Henkel, Malte

2017-12-01

Motivated by an analogy with the spherical model of a ferromagnet, the three Arcetri models are defined. They present new universality classes, either for the growth of interfaces, or else for lattice gases. They are distinct from the common Edwards-Wilkinson and Kardar-Parisi-Zhang universality classes. Their non-equilibrium evolution can be studied by the exact computation of their two-time correlators and responses. In both interpretations, the first model has a critical point in any dimension and shows simple ageing at and below criticality. The exact universal exponents are found. The second and third model are solved at zero temperature, in one dimension, where both show logarithmic sub-ageing, of which several distinct types are identified. Physically, the second model describes a lattice gas and the third model describes interface growth. A clear physical picture on the subsequent time and length scales of the sub-ageing process emerges.

In-vitro Equilibrium Phosphate Binding Study of Sevelamer Carbonate by UV-Vis Spectrophotometry.

PubMed

Prasaja, Budi; Syabani, M Maulana; Sari, Endah; Chilmi, Uci; Cahyaningsih, Prawitasari; Kosasih, Theresia Weliana

2018-06-12

Sevelamer carbonate is a cross-linked polymeric amine; it is the active ingredient in Renvela ® tablets. US FDA provides recommendation for demonstrating bioequivalence for the development of a generic product of sevelamer carbonte using in-vitro equilibrium binding study. A simple UV-vis spectrophotometry method was developed and validated for quantification of free phosphate to determine the binding parameter constant of sevelamer. The method validation demonstrated the specificity, limit of quantification, accuracy and precision of measurements. The validated method has been successfully used to analyze samples in in-vitro equilibrium binding study for demonstrating bioequivalence. © Georg Thieme Verlag KG Stuttgart · New York.

Imagine-Self Perspective-Taking and Rational Self-Interested Behavior in a Simple Experimental Normal-Form Game.

PubMed

Karbowski, Adam; Ramsza, Michał

2017-01-01

The purpose of this study is to explore the link between imagine-self perspective-taking and rational self-interested behavior in experimental normal-form games. Drawing on the concept of sympathy developed by Adam Smith and further literature on perspective-taking in games, we hypothesize that introduction of imagine-self perspective-taking by decision-makers promotes rational self-interested behavior in a simple experimental normal-form game. In our study, we examined behavior of 404 undergraduate students in the two-person game, in which the participant can suffer a monetary loss only if she plays her Nash equilibrium strategy and the opponent plays her dominated strategy. Results suggest that the threat of suffering monetary losses effectively discourages the participants from choosing Nash equilibrium strategy. In general, players may take into account that opponents choose dominated strategies due to specific not self-interested motivations or errors. However, adopting imagine-self perspective by the participants leads to more Nash equilibrium choices, perhaps by alleviating participants' attributions of susceptibility to errors or non-self-interested motivation to the opponents.

Imagine-Self Perspective-Taking and Rational Self-Interested Behavior in a Simple Experimental Normal-Form Game

PubMed Central

Karbowski, Adam; Ramsza, Michał

2017-01-01

The purpose of this study is to explore the link between imagine-self perspective-taking and rational self-interested behavior in experimental normal-form games. Drawing on the concept of sympathy developed by Adam Smith and further literature on perspective-taking in games, we hypothesize that introduction of imagine-self perspective-taking by decision-makers promotes rational self-interested behavior in a simple experimental normal-form game. In our study, we examined behavior of 404 undergraduate students in the two-person game, in which the participant can suffer a monetary loss only if she plays her Nash equilibrium strategy and the opponent plays her dominated strategy. Results suggest that the threat of suffering monetary losses effectively discourages the participants from choosing Nash equilibrium strategy. In general, players may take into account that opponents choose dominated strategies due to specific not self-interested motivations or errors. However, adopting imagine-self perspective by the participants leads to more Nash equilibrium choices, perhaps by alleviating participants’ attributions of susceptibility to errors or non-self-interested motivation to the opponents. PMID:28955276

Acoustic equations of state for simple lattice Boltzmann velocity sets.

PubMed

Viggen, Erlend Magnus

2014-07-01

The lattice Boltzmann (LB) method typically uses an isothermal equation of state. This is not sufficient to simulate a number of acoustic phenomena where the equation of state cannot be approximated as linear and constant. However, it is possible to implement variable equations of state by altering the LB equilibrium distribution. For simple velocity sets with velocity components ξ(iα)∈(-1,0,1) for all i, these equilibria necessarily cause error terms in the momentum equation. These error terms are shown to be either correctable or negligible at the cost of further weakening the compressibility. For the D1Q3 velocity set, such an equilibrium distribution is found and shown to be unique. Its sound propagation properties are found for both forced and free waves, with some generality beyond D1Q3. Finally, this equilibrium distribution is applied to a nonlinear acoustics simulation where both mechanisms of nonlinearity are simulated with good results. This represents an improvement on previous such simulations and proves that the compressibility of the method is still sufficiently strong even for nonlinear acoustics.

Molecular-dynamics simulation of mutual diffusion in nonideal liquid mixtures

NASA Astrophysics Data System (ADS)

Rowley, R. L.; Stoker, J. M.; Giles, N. F.

1991-05-01

The mutual-diffusion coefficients, D 12, of n-hexane, n-heptane, and n-octane in chloroform were modeled using equilibrium molecular-dynamics (MD) simulations of simple Lennard-Jones (LJ) fluids. Pure-component LJ parameters were obtained by comparison of simulations to experimental self-diffusion coefficients. While values of “effective” LJ parameters are not expected to simulate accurately diverse thermophysical properties over a wide range of conditions, it was recently shown that effective parameters obtained from pure self-diffusion coefficients can accurately model mutual diffusion in ideal, liquid mixtures. In this work, similar simulations are used to model diffusion in nonideal mixtures. The same combining rules used in the previous study for the cross-interaction parameters were found to be adequate to represent the composition dependence of D 12. The effect of alkane chain length on D 12 is also correctly predicted by the simulations. A commonly used assumption in empirical correlations of D 12, that its kinetic portion is a simple, compositional average of the intradiffusion coefficients, is inconsistent with the simulation results. In fact, the value of the kinetic portion of D 12 was often outside the range of values bracketed by the two intradiffusion coefficients for the nonideal system modeled here.

Stochastic driven systems far from equilibrium

NASA Astrophysics Data System (ADS)

Kim, Kyung Hyuk

We study the dynamics and steady states of two systems far from equilibrium: a 1-D driven lattice gas and a driven Brownian particle with inertia. (1) We investigate the dynamical scaling behavior of a 1-D driven lattice gas model with two species of particles hopping in opposite directions. We confirm numerically that the dynamic exponent is equal to z = 1.5. We show analytically that a quasi-particle representation relates all phase points to a special phase line directly related to the single-species asymmetric simple exclusion process. Quasi-particle two-point correlations decay exponentially, and in such a manner that quasi-particles of opposite charge dynamically screen each other with a special balance. The balance encompasses all over the phase space. These results indicate that the model belongs to the Kardar-Parisi-Zhang (KPZ) universality class. (2) We investigate the non-equilibrium thermodynamics of a Brownian particle with inertia under feedback control of its inertia. We find such open systems can act as a molecular refrigerator due to an entropy pumping mechanism. We extend the fluctuation theorems to the refrigerator. The entropy pumping modifies both the Jarzynski equality and the fluctuation theorems. We discover that the entropy pumping has a dual role of work and heat. We also investigate the thermodynamics of the particle under a hydrodynamic interaction described by a Langevin equation with a multiplicative noise. The Stratonovich stochastic integration prescription involved in the definition of heat is shown to be the unique physical choice.

Asymmetric information and macroeconomic dynamics

NASA Astrophysics Data System (ADS)

Hawkins, Raymond J.; Aoki, Masanao; Roy Frieden, B.

2010-09-01

We show how macroeconomic dynamics can be derived from asymmetric information. As an illustration of the utility of this approach we derive the equilibrium density, non-equilibrium densities and the equation of motion for the response to a demand shock for productivity in a simple economy. Novel consequences of this approach include a natural incorporation of time dependence into macroeconomics and a common information-theoretic basis for economics and other fields seeking to link micro-dynamics and macro-observables.

Three dimensional PNS solutions of hypersonic internal flows with equilibrium chemistry

NASA Technical Reports Server (NTRS)

Liou, May-Fun

1989-01-01

An implicit procedure for solving parabolized Navier-Stokes equations under the assumption of a general equation of state for a gas in chemical equilibrium is given. A general and consistent approach for the evaluation of Jacobian matrices in the implicit operator avoids the use of unnecessary auxiliary quantities and approximations, and leads to a simple expression. Applications to two- and three-dimensional flow problems show efficiency in computer time and economy in storage.

Evolution of cosmic string networks

NASA Technical Reports Server (NTRS)

Albrecht, Andreas; Turok, Neil

1989-01-01

Results on cosmic strings are summarized including: (1) the application of non-equilibrium statistical mechanics to cosmic string evolution; (2) a simple one scale model for the long strings which has a great deal of predictive power; (3) results from large scale numerical simulations; and (4) a discussion of the observational consequences of our results. An upper bound on G mu of approximately 10(-7) emerges from the millisecond pulsar gravity wave bound. How numerical uncertainties affect this are discussed. Any changes which weaken the bound would probably also give the long strings the dominant role in producing observational consequences.

Piezothermal effect in a spinning gas

NASA Astrophysics Data System (ADS)

Geyko, V. I.; Fisch, N. J.

2016-10-01

A spinning gas, heated adiabatically through axial compression, is known to exhibit a rotation-dependent heat capacity. However, as equilibrium is approached, an effect is identified here wherein the temperature does not grow homogeneously in the radial direction, but develops a temperature differential with the hottest region on axis, at the maximum of the centrifugal potential energy. This phenomenon, which we call a piezothermal effect, is shown to grow bilinearly with the compression rate and the amplitude of the potential. Numerical simulations confirm a simple model of this effect, which can be generalized to other forms of potential energy and methods of heating.

Non-invasive estimation of dissipation from non-equilibrium fluctuations in chemical reactions.

PubMed

Muy, S; Kundu, A; Lacoste, D

2013-09-28

We show how to extract an estimate of the entropy production from a sufficiently long time series of stationary fluctuations of chemical reactions. This method, which is based on recent work on fluctuation theorems, is direct, non-invasive, does not require any knowledge about the underlying dynamics and is applicable even when only partial information is available. We apply it to simple stochastic models of chemical reactions involving a finite number of states, and for this case, we study how the estimate of dissipation is affected by the degree of coarse-graining present in the input data.

Oscillator Neural Network Retrieving Sparsely Coded Phase Patterns

NASA Astrophysics Data System (ADS)

Aoyagi, Toshio; Nomura, Masaki

1999-08-01

Little is known theoretically about the associative memory capabilities of neural networks in which information is encoded not only in the mean firing rate but also in the timing of firings. Particularly, in the case of sparsely coded patterns, it is biologically important to consider the timings of firings and to study how such consideration influences storage capacities and quality of recalled patterns. For this purpose, we propose a simple extended model of oscillator neural networks to allow for expression of a nonfiring state. Analyzing both equilibrium states and dynamical properties in recalling processes, we find that the system possesses good associative memory.

Spatial-temporal modeling of malware propagation in networks.

PubMed

Chen, Zesheng; Ji, Chuanyi

2005-09-01

Network security is an important task of network management. One threat to network security is malware (malicious software) propagation. One type of malware is called topological scanning that spreads based on topology information. The focus of this work is on modeling the spread of topological malwares, which is important for understanding their potential damages, and for developing countermeasures to protect the network infrastructure. Our model is motivated by probabilistic graphs, which have been widely investigated in machine learning. We first use a graphical representation to abstract the propagation of malwares that employ different scanning methods. We then use a spatial-temporal random process to describe the statistical dependence of malware propagation in arbitrary topologies. As the spatial dependence is particularly difficult to characterize, the problem becomes how to use simple (i.e., biased) models to approximate the spatially dependent process. In particular, we propose the independent model and the Markov model as simple approximations. We conduct both theoretical analysis and extensive simulations on large networks using both real measurements and synthesized topologies to test the performance of the proposed models. Our results show that the independent model can capture temporal dependence and detailed topology information and, thus, outperforms the previous models, whereas the Markov model incorporates a certain spatial dependence and, thus, achieves a greater accuracy in characterizing both transient and equilibrium behaviors of malware propagation.

Optimal control of predator-prey mathematical model with infection and harvesting on prey

NASA Astrophysics Data System (ADS)

Diva Amalia, R. U.; Fatmawati; Windarto; Khusnul Arif, Didik

2018-03-01

This paper presents a predator-prey mathematical model with infection and harvesting on prey. The infection and harvesting only occur on the prey population and it assumed that the prey infection would not infect predator population. We analysed the mathematical model of predator-prey with infection and harvesting in prey. Optimal control, which is a prevention of the prey infection, also applied in the model and denoted as U. The purpose of the control is to increase the susceptible prey. The analytical result showed that the model has five equilibriums, namely the extinction equilibrium (E 0), the infection free and predator extinction equilibrium (E 1), the infection free equilibrium (E 2), the predator extinction equilibrium (E 3), and the coexistence equilibrium (E 4). The extinction equilibrium (E 0) is not stable. The infection free and predator extinction equilibrium (E 1), the infection free equilibrium (E 2), also the predator extinction equilibrium (E 3), are locally asymptotically stable with some certain conditions. The coexistence equilibrium (E 4) tends to be locally asymptotically stable. Afterwards, by using the Maximum Pontryagin Principle, we obtained the existence of optimal control U. From numerical simulation, we can conclude that the control could increase the population of susceptible prey and decrease the infected prey.

Plasma Model V&V of Collisionless Electrostatic Shock

NASA Astrophysics Data System (ADS)

Martin, Robert; Le, Hai; Bilyeu, David; Gildea, Stephen

2014-10-01

A simple 1D electrostatic collisionless shock was selected as an initial validation and verification test case for a new plasma modeling framework under development at the Air Force Research Laboratory's In-Space Propulsion branch (AFRL/RQRS). Cross verification between PIC, Vlasov, and Fluid plasma models within the framework along with expected theoretical results will be shown. The non-equilibrium velocity distributions (VDF) captured by PIC and Vlasov will be compared to each other and the assumed VDF of the fluid model at selected points. Validation against experimental data from the University of California, Los Angeles double-plasma device will also be presented along with current work in progress at AFRL/RQRS towards reproducing the experimental results using higher fidelity diagnostics to help elucidate differences between model results and between the models and original experiment. DISTRIBUTION A: Approved for public release; unlimited distribution; PA (Public Affairs) Clearance Number 14332.

Statistical effects related to low numbers of reacting molecules analyzed for a reversible association reaction A + B = C in ideally dispersed systems: An apparent violation of the law of mass action

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

Szymanski, R., E-mail: rszymans@cbmm.lodz.pl; Sosnowski, S.; Maślanka, Ł.

2016-03-28

Theoretical analysis and computer simulations (Monte Carlo and numerical integration of differential equations) show that the statistical effect of a small number of reacting molecules depends on a way the molecules are distributed among the small volume nano-reactors (droplets in this study). A simple reversible association A + B = C was chosen as a model reaction, enabling to observe both thermodynamic (apparent equilibrium constant) and kinetic effects of a small number of reactant molecules. When substrates are distributed uniformly among droplets, all containing the same equal number of substrate molecules, the apparent equilibrium constant of the association is highermore » than the chemical one (observed in a macroscopic—large volume system). The average rate of the association, being initially independent of the numbers of molecules, becomes (at higher conversions) higher than that in a macroscopic system: the lower the number of substrate molecules in a droplet, the higher is the rate. This results in the correspondingly higher apparent equilibrium constant. A quite opposite behavior is observed when reactant molecules are distributed randomly among droplets: the apparent association rate and equilibrium constants are lower than those observed in large volume systems, being the lower, the lower is the average number of reacting molecules in a droplet. The random distribution of reactant molecules corresponds to ideal (equal sizes of droplets) dispersing of a reaction mixture. Our simulations have shown that when the equilibrated large volume system is dispersed, the resulting droplet system is already at equilibrium and no changes of proportions of droplets differing in reactant compositions can be observed upon prolongation of the reaction time.« less

Calculation of individual isotope equilibrium constants for implementation in geochemical models

USGS Publications Warehouse

Thorstenson, Donald C.; Parkhurst, David L.

2002-01-01

Theory is derived from the work of Urey to calculate equilibrium constants commonly used in geochemical equilibrium and reaction-transport models for reactions of individual isotopic species. Urey showed that equilibrium constants of isotope exchange reactions for molecules that contain two or more atoms of the same element in equivalent positions are related to isotope fractionation factors by , where is n the number of atoms exchanged. This relation is extended to include species containing multiple isotopes, for example and , and to include the effects of nonideality. The equilibrium constants of the isotope exchange reactions provide a basis for calculating the individual isotope equilibrium constants for the geochemical modeling reactions. The temperature dependence of the individual isotope equilibrium constants can be calculated from the temperature dependence of the fractionation factors. Equilibrium constants are calculated for all species that can be formed from and selected species containing , in the molecules and the ion pairs with where the subscripts g, aq, l, and s refer to gas, aqueous, liquid, and solid, respectively. These equilibrium constants are used in the geochemical model PHREEQC to produce an equilibrium and reaction-transport model that includes these isotopic species. Methods are presented for calculation of the individual isotope equilibrium constants for the asymmetric bicarbonate ion. An example calculates the equilibrium of multiple isotopes among multiple species and phases.

A systemic approach to explore the flexibility of energy stores at the cellular scale: Examples from muscle cells.

PubMed

Taghipoor, Masoomeh; van Milgen, Jaap; Gondret, Florence

2016-09-07

Variations in energy storage and expenditure are key elements for animals adaptation to rapidly changing environments. Because of the multiplicity of metabolic pathways, metabolic crossroads and interactions between anabolic and catabolic processes within and between different cells, the flexibility of energy stores in animal cells is difficult to describe by simple verbal, textual or graphic terms. We propose a mathematical model to study the influence of internal and external challenges on the dynamic behavior of energy stores and its consequence on cell energy status. The role of the flexibility of energy stores on the energy equilibrium at the cellular level is illustrated through three case studies: variation in eating frequency (i.e., glucose input), level of physical activity (i.e., ATP requirement), and changes in cell characteristics (i.e., maximum capacity of glycogen storage). Sensitivity analysis has been performed to highlight the most relevant parameters of the model; model simulations have then been performed to illustrate how variation in these key parameters affects cellular energy balance. According to this analysis, glycogen maximum accumulation capacity and homeostatic energy demand are among the most important parameters regulating muscle cell metabolism to ensure its energy equilibrium. Copyright © 2016 Elsevier Ltd. All rights reserved.

First Passage Times, Lifetimes, and Relaxation Times of Unfolded Proteins

NASA Astrophysics Data System (ADS)

Dai, Wei; Sengupta, Anirvan M.; Levy, Ronald M.

2015-07-01

The dynamics of proteins in the unfolded state can be quantified in computer simulations by calculating a spectrum of relaxation times which describes the time scales over which the population fluctuations decay to equilibrium. If the unfolded state space is discretized, we can evaluate the relaxation time of each state. We derive a simple relation that shows the mean first passage time to any state is equal to the relaxation time of that state divided by the equilibrium population. This explains why mean first passage times from state to state within the unfolded ensemble can be very long but the energy landscape can still be smooth (minimally frustrated). In fact, when the folding kinetics is two-state, all of the unfolded state relaxation times within the unfolded free energy basin are faster than the folding time. This result supports the well-established funnel energy landscape picture and resolves an apparent contradiction between this model and the recently proposed kinetic hub model of protein folding. We validate these concepts by analyzing a Markov state model of the kinetics in the unfolded state and folding of the miniprotein NTL9 (where NTL9 is the N -terminal domain of the ribosomal protein L9), constructed from a 2.9 ms simulation provided by D. E. Shaw Research.

First Passage Times, Lifetimes, and Relaxation Times of Unfolded Proteins.

PubMed

Dai, Wei; Sengupta, Anirvan M; Levy, Ronald M

2015-07-24

The dynamics of proteins in the unfolded state can be quantified in computer simulations by calculating a spectrum of relaxation times which describes the time scales over which the population fluctuations decay to equilibrium. If the unfolded state space is discretized, we can evaluate the relaxation time of each state. We derive a simple relation that shows the mean first passage time to any state is equal to the relaxation time of that state divided by the equilibrium population. This explains why mean first passage times from state to state within the unfolded ensemble can be very long but the energy landscape can still be smooth (minimally frustrated). In fact, when the folding kinetics is two-state, all of the unfolded state relaxation times within the unfolded free energy basin are faster than the folding time. This result supports the well-established funnel energy landscape picture and resolves an apparent contradiction between this model and the recently proposed kinetic hub model of protein folding. We validate these concepts by analyzing a Markov state model of the kinetics in the unfolded state and folding of the miniprotein NTL9 (where NTL9 is the N-terminal domain of the ribosomal protein L9), constructed from a 2.9 ms simulation provided by D. E. Shaw Research.

Evolution of social versus individual learning in a subdivided population revisited: comparative analysis of three coexistence mechanisms using the inclusive-fitness method.

PubMed

Kobayashi, Yutaka; Ohtsuki, Hisashi

2014-03-01

Learning abilities are categorized into social (learning from others) and individual learning (learning on one's own). Despite the typically higher cost of individual learning, there are mechanisms that allow stable coexistence of both learning modes in a single population. In this paper, we investigate by means of mathematical modeling how the effect of spatial structure on evolutionary outcomes of pure social and individual learning strategies depends on the mechanisms for coexistence. We model a spatially structured population based on the infinite-island framework and consider three scenarios that differ in coexistence mechanisms. Using the inclusive-fitness method, we derive the equilibrium frequency of social learners and the genetic load of social learning (defined as average fecundity reduction caused by the presence of social learning) in terms of some summary statistics, such as relatedness, for each of the three scenarios and compare the results. This comparative analysis not only reconciles previous models that made contradictory predictions as to the effect of spatial structure on the equilibrium frequency of social learners but also derives a simple mathematical rule that determines the sign of the genetic load (i.e. whether or not social learning contributes to the mean fecundity of the population). Copyright © 2013 Elsevier Inc. All rights reserved.

A Diffuse Interface Model with Immiscibility Preservation

PubMed Central

Tiwari, Arpit; Freund, Jonathan B.; Pantano, Carlos

2013-01-01

A new, simple, and computationally efficient interface capturing scheme based on a diffuse interface approach is presented for simulation of compressible multiphase flows. Multi-fluid interfaces are represented using field variables (interface functions) with associated transport equations that are augmented, with respect to an established formulation, to enforce a selected interface thickness. The resulting interface region can be set just thick enough to be resolved by the underlying mesh and numerical method, yet thin enough to provide an efficient model for dynamics of well-resolved scales. A key advance in the present method is that the interface regularization is asymptotically compatible with the thermodynamic mixture laws of the mixture model upon which it is constructed. It incorporates first-order pressure and velocity non-equilibrium effects while preserving interface conditions for equilibrium flows, even within the thin diffused mixture region. We first quantify the improved convergence of this formulation in some widely used one-dimensional configurations, then show that it enables fundamentally better simulations of bubble dynamics. Demonstrations include both a spherical bubble collapse, which is shown to maintain excellent symmetry despite the Cartesian mesh, and a jetting bubble collapse adjacent a wall. Comparisons show that without the new formulation the jet is suppressed by numerical diffusion leading to qualitatively incorrect results. PMID:24058207

Recycling Frank: Spontaneous emergence of homochirality in noncatalytic systems

PubMed Central

Plasson, Raphaël; Bersini, Hugues; Commeyras, Auguste

2004-01-01

In this work, we introduce a prebiotically relevant protometabolic pattern corresponding to an engine of deracemization by using an external energy source. The spontaneous formation of a nonracemic mixture of chiral compounds can be observed in out-of-equilibrium systems via a symmetry-breaking phenomenon. This observation is possible thanks to chirally selective autocatalytic reactions (Frank's model) [Frank, F. C. (1953) Biochim. Biophys. Acta 11, 459–463]. We show that the use of a Frank-like model in a recycled system composed of reversible chemical reactions, rather than the classical irreversible system, allows for the emergence of a synergetic autoinduction from simple reactions, without any autocatalytic or even catalytic reaction. This model is described as a theoretical framework, based on the stereoselective reactivity of preexisting chiral monomeric building blocks (polymerization, epimerization, and depolymerization) maintained out of equilibrium by a continuous energy income, via an activation reaction. It permits the self-conversion of all monomeric subunits into a single chiral configuration. Real prebiotic systems of amino acid derivatives can be described on this basis. They are shown to be able to spontaneously reach a stable nonracemic state in a few centuries. In such systems, the presence of epimerization reactions is no more destructive, but in contrast is the central driving force of the unstabilization of the racemic state. PMID:15548617

Local equilibrium solutions in simple anisotropic cosmological models, as described by relativistic fluid dynamics

NASA Astrophysics Data System (ADS)

Shogin, Dmitry; Amund Amundsen, Per

2016-10-01

We test the physical relevance of the full and the truncated versions of the Israel-Stewart (IS) theory of irreversible thermodynamics in a cosmological setting. Using a dynamical systems method, we determine the asymptotic future of plane symmetric Bianchi type I spacetimes with a viscous mathematical fluid, keeping track of the magnitude of the relative dissipative fluxes, which determines the applicability of the IS theory. We consider the situations where the dissipative mechanisms of shear and bulk viscosity are involved separately and simultaneously. It is demonstrated that the only case in the given model when the fluid asymptotically approaches local thermal equilibrium, and the underlying assumptions of the IS theory are therefore not violated, is that of a dissipative fluid with vanishing bulk viscosity. The truncated IS equations for shear viscosity are found to produce solutions which manifest pathological dynamical features and, in addition, to be strongly sensitive to the choice of initial conditions. Since these features are observed already in the case of an oversimplified mathematical fluid model, we have no reason to assume that the truncation of the IS transport equations will produce relevant results for physically more realistic fluids. The possible role of bulk and shear viscosity in cosmological evolution is also discussed.

Particle model for nonlocal heat transport in fusion plasmas.

PubMed

Bufferand, H; Ciraolo, G; Ghendrih, Ph; Lepri, S; Livi, R

2013-02-01

We present a simple stochastic, one-dimensional model for heat transfer in weakly collisional media as fusion plasmas. Energies of plasma particles are treated as lattice random variables interacting with a rate inversely proportional to their energy schematizing a screened Coulomb interaction. We consider both the equilibrium (microcanonical) and nonequilibrium case in which the system is in contact with heat baths at different temperatures. The model exhibits a characteristic length of thermalization that can be associated with an interaction mean free path and one observes a transition from ballistic to diffusive regime depending on the average energy of the system. A mean-field expression for heat flux is deduced from system heat transport properties. Finally, it is shown that the nonequilibrium steady state is characterized by long-range correlations.

A Self-consistent Cloud Model for Brown Dwarfs and Young Giant Exoplanets: Comparison with Photometric and Spectroscopic Observations

NASA Astrophysics Data System (ADS)

Charnay, B.; Bézard, B.; Baudino, J.-L.; Bonnefoy, M.; Boccaletti, A.; Galicher, R.

2018-02-01

We developed a simple, physical, and self-consistent cloud model for brown dwarfs and young giant exoplanets. We compared different parametrizations for the cloud particle size, by fixing either particle radii or the mixing efficiency (parameter f sed), or by estimating particle radii from simple microphysics. The cloud scheme with simple microphysics appears to be the best parametrization by successfully reproducing the observed photometry and spectra of brown dwarfs and young giant exoplanets. In particular, it reproduces the L–T transition, due to the condensation of silicate and iron clouds below the visible/near-IR photosphere. It also reproduces the reddening observed for low-gravity objects, due to an increase of cloud optical depth for low gravity. In addition, we found that the cloud greenhouse effect shifts chemical equilibrium, increasing the abundances of species stable at high temperature. This effect should significantly contribute to the strong variation of methane abundance at the L–T transition and to the methane depletion observed on young exoplanets. Finally, we predict the existence of a continuum of brown dwarfs and exoplanets for absolute J magnitude = 15–18 and J-K color = 0–3, due to the evolution of the L–T transition with gravity. This self-consistent model therefore provides a general framework to understand the effects of clouds and appears well-suited for atmospheric retrievals.

Energy landscape-driven non-equilibrium evolution of inherent structure in disordered material

DOE PAGES

Fan, Yue; Iwashita, Takuya; Egami, Takeshi

2017-05-19

Complex states in glasses can be neatly expressed by the potential energy landscape (PEL). But, because PEL is highly multi-dimensional it is difficult to describe how the system moves around in PEL. We demonstrate that it is possible to predict the evolution of macroscopic state in a metallic glass, such as ageing and rejuvenation, through a set of simple equations describing excitations in the PEL. The key to this simplification is the realization that the step of activation from the initial state to the saddle point in PEL and the following step of relaxation to the final state are essentiallymore » decoupled. Furthermore, the model shows that the interplay between activation and relaxation in PEL is the key driving force that simultaneously explains both the equilibrium of supercooled liquid and the thermal hysteresis observed in experiments. It further predicts anomalous peaks in truncated thermal scanning, validated by independent molecular dynamics simulation.« less

The effect of topography on the evolution of unstable disturbances in a baroclinic atmosphere

NASA Technical Reports Server (NTRS)

Clark, J. H. E.

1985-01-01

A two layer spectral quasi-geostrophic model is used to simulate the effects of topography on the equilibria, their stability, and the long term evolution of incipient unstable waves. The flow is forced by latitudinally dependent radiative heating. Dissipation is in the form of Rayleigh friction. An analytical solution is found for the propagating finite amplitude waves which result from baroclinic instability of the zonal winds when topography is absent. The appearance of this solution for wavelengths just longer than the Rossby radius of deformation and disappearance of ultra-long wavelengths is interpreted in terms of the Hopf bifurcation theory. Simple dynamic and thermodynamic criteria for the existence of periodic Rossby solutions are presented. A Floquet stability analysis shows that the waves are neutral. The nature of the form drag instability of high index equilibria is investigated. The proximity of the equilibrium shear to a resonant value is essential for the instability, provided the equilibrium occurs at a slightly stronger shear than resonance.

Nucleation via an unstable intermediate phase.

PubMed

Sear, Richard P

2009-08-21

The pathway for crystallization from dilute vapors and solutions is often observed to take a detour via a liquid or concentrated-solution phase. For example, in moist subzero air, droplets of liquid water form, which then freeze. In this example and in many others, an intermediate phase (here liquid water) is dramatically accelerating the kinetics of a phase transition between two other phases (water vapor and ice). Here we study this phenomenon via exact computer simulations of a simple lattice model. Surprisingly, we find that the rate of nucleation of the new equilibrium phase is actually fastest when the intermediate phase is slightly unstable in the bulk, i.e., has a slightly higher free energy than the phase we start in. Nucleation occurs at a concave part of the surface and microscopic amounts of the intermediate phase can form there even before the phase is stable in the bulk. As the nucleus of the equilibrium phase is microscopic, this allows nucleation to occur effectively in the intermediate phase before it is stable in the bulk.

A novel method for the determination of adsorption partition coefficients of minor gases in a shale sample by headspace gas chromatography.

PubMed

Zhang, Chun-Yun; Hu, Hui-Chao; Chai, Xin-Sheng; Pan, Lei; Xiao, Xian-Ming

2013-10-04

A novel method has been developed for the determination of adsorption partition coefficient (Kd) of minor gases in shale. The method uses samples of two different sizes (masses) of the same material, from which the partition coefficient of the gas can be determined from two independent headspace gas chromatographic (HS-GC) measurements. The equilibrium for the model gas (ethane) was achieved in 5h at 120°C. The method also involves establishing an equation based on the Kd at higher equilibrium temperature, from which the Kd at lower temperature can be calculated. Although the HS-GC method requires some time and effort, it is simpler and quicker than the isothermal adsorption method that is in widespread use today. As a result, the method is simple and practical and can be a valuable tool for shale gas-related research and applications. Copyright © 2013 Elsevier B.V. All rights reserved.

Tails and bridges in the parabolic restricted three-body problem

NASA Astrophysics Data System (ADS)

Barrabés, Esther; Cors, Josep M.; Garcia-Taberner, Laura; Ollé, Mercè

2017-12-01

After a close encounter of two galaxies, bridges and tails can be seen between or around them. A bridge would be a spiral arm between a galaxy and its companion, whereas a tail would correspond to a long and curving set of debris escaping from the galaxy. The goal of this paper is to present a mechanism, applying techniques of dynamical systems theory, that explains the formation of tails and bridges between galaxies in a simple model, the so-called parabolic restricted three-body problem, i.e. we study the motion of a particle under the gravitational influence of two primaries describing parabolic orbits. The equilibrium points and the final evolutions in this problem are recalled,and we show that the invariant manifolds of the collinear equilibrium points and the ones of the collision manifold explain the formation of bridges and tails. Massive numerical simulations are carried out and their application to recover previous results are also analysed.

Criticality and Chaos in Systems of Communities

NASA Astrophysics Data System (ADS)

Ostilli, Massimo; Figueiredo, Wagner

2016-01-01

We consider a simple model of communities interacting via bilinear terms. After analyzing the thermal equilibrium case, which can be described by an Hamiltonian, we introduce the dynamics that, for Ising-like variables, reduces to a Glauber-like dynamics. We analyze and compare four different versions of the dynamics: flow (differential equations), map (discretetime dynamics), local-time update flow, and local-time update map. The presence of only bilinear interactions prevent the flow cases to develop any dynamical instability, the system converging always to the thermal equilibrium. The situation is different for the map when unfriendly couplings are involved, where period-two oscillations arise. In the case of the map with local-time updates, oscillations of any period and chaos can arise as a consequence of the reciprocal “tension” accumulated among the communities during their sleeping time interval. The resulting chaos can be of two kinds: true chaos characterized by positive Lyapunov exponent and bifurcation cascades, or marginal chaos characterized by zero Lyapunov exponent and critical continuous regions.

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.

Entanglement prethermalization in an interaction quench between two harmonic oscillators.

PubMed

Ikeda, Tatsuhiko N; Mori, Takashi; Kaminishi, Eriko; Ueda, Masahito

2017-02-01

Entanglement prethermalization (EP) refers to a quasi-stationary nonequilibrium state of a composite system in which each individual subsystem looks thermal but the entire system remains nonthermal due to quantum entanglement between subsystems. We theoretically study the dynamics of EP following a coherent split of a one-dimensional harmonic potential in which two interacting bosons are confined. This problem is equivalent to that of an interaction quench between two harmonic oscillators. We show that this simple model captures the bare essentials of EP; that is, each subsystem relaxes to an approximate thermal equilibrium, whereas the total system remains entangled. We find that a generalized Gibbs ensemble exactly describes the total system if we take into account nonlocal conserved quantities that act nontrivially on both subsystems. In the presence of a symmetry-breaking perturbation, the relaxation dynamics of the system exhibits a quasi-stationary EP plateau and eventually reaches thermal equilibrium. We analytically show that the lifetime of EP is inversely proportional to the magnitude of the perturbation.

Nocturnal cooling in a very shallow cold air pool

NASA Astrophysics Data System (ADS)

Rakovec, Jože; Skok, Gregor; Žabkar, Rahela; Žagar, Nedjeljka

2015-04-01

Cold air pools (CAPs) may develop during nights in very shallow depressions. The depth of the stagnant air within a CAP influences the process of the cooling of nocturnal air and the resulting minimum temperature. A seven-month long field experiment was performed during winter 2013/2014 in an orchard near Kr\\vsko, Slovenia, located inside a very shallow basin only a few meters deep and approximately 500 m wide. Two locations at different elevations inside the basin were selected for measurement. The results showed that the nights (in terms of cooling) can be classified into three main categories; nights with overcast skies and weak cooling, windy nights with clear sky and strong cooling but with no difference in temperatures between locations inside the basin, and calm nights with even stronger cooling and significant temperature differences between locations inside the basin. On calm nights with clear skies, the difference at two measuring sites inside the basin can be up to 5 °C but the presence of even weak winds can cause sufficient turbulent mixing to negate any difference in temperature. To better understand the cooling process on calm, clear nights, we developed a simple 1-D thermodynamic conceptual model focusing on a very shallow CAP. The model has 5-layers (including two air layers representing air inside the CAP), and an analytical solution was obtained for the equilibrium temperatures. Sensitivity analysis of the model was performed. As expected, a larger soil heat conductivity or higher temperature in the ground increases the morning minimum temperatures. An increase in temperature of the atmosphere also increases the simulated minimum temperatures, while the temperature difference between the higher and lower locations remains almost the same. An increase in atmosphere humidity also increases the modelled equilibrium temperatures, while an increase of the humidity of the air inside the CAP results in lower equilibrium temperatures. The humidity of the air within the CAP and that of the free atmosphere strongly influence the differences in equilibrium temperatures at higher and lower locations. The more humid the air, the stronger the cooling at the lower location compared to the higher location.

The Effect of Surface Ice and Topography on the Atmospheric Circulation and Distribution of Nitrogen Ice on Pluto

NASA Astrophysics Data System (ADS)

Rafkin, Scot C. R.; Soto, Alejandro; Michaels, Timothy I.

2016-10-01

A newly developed general circulation model (GCM) for Pluto is used to investigate the impact of a heterogeneous distribution of nitrogen surface ice and large scale topography on Pluto's atmospheric circulation. The GCM is based on the GFDL Flexible Modeling System (FSM). Physics include a gray model radiative-conductive scheme, subsurface conduction, and a nitrogen volatile cycle. The radiative-conductive model takes into account the 2.3, 3.3 and 7.8 μm bands of CH4 and CO, including non-local thermodynamic equilibrium effects. including non-local thermodynamic equilibrium effects. The nitrogen volatile cycle is based on a vapor pressure equilibrium assumption between the atmosphere and surface. Prior to the arrival of the New Horizons spacecraft, the expectation was that the volatile ice distribution on the surface of Pluto would be strongly controlled by the latitudinal temperature gradient. If this were the case, then Pluto would have broad latitudinal bands of both ice covered surface and ice free surface, as dictated by the season. Further, the circulation, and the thus the transport of volatiles, was thought to be driven almost exclusively by sublimation and deposition flows associated with the volatile cycle. In contrast to expectations, images from New Horizon showed an extremely complex, heterogeneous distribution of surface ices draped over substantial and variable topography. To produce such an ice distribution, the atmospheric circulation and volatile transport must be more complex than previously envisioned. Simulations where topography, surface ice distributions, and volatile cycle physics are added individually and in various combinations are used to individually quantify the importance of the general circulation, topography, surface ice distributions, and condensation flows. It is shown that even regional patches of ice or large craters can have global impacts on the atmospheric circulation, the volatile cycle, and hence, the distribution of surface ices. The work demonstrates that explaining Pluto's volatile cycle and the expression of that cycle in the surface ice distributions requires consideration of atmospheric processes beyond simple vapor pressure equilibrium arguments.

Representing ductile damage with the dual domain material point method

DOE PAGES

Long, C. C.; Zhang, D. Z.; Bronkhorst, C. A.; ...

2015-12-14

In this study, we incorporate a ductile damage material model into a computational framework based on the Dual Domain Material Point (DDMP) method. As an example, simulations of a flyer plate experiment involving ductile void growth and material failure are performed. The results are compared with experiments performed on high purity tantalum. We also compare the numerical results obtained from the DDMP method with those obtained from the traditional Material Point Method (MPM). Effects of an overstress model, artificial viscosity, and physical viscosity are investigated. Our results show that a physical bulk viscosity and overstress model are important in thismore » impact and failure problem, while physical shear viscosity and artificial shock viscosity have negligible effects. A simple numerical procedure with guaranteed convergence is introduced to solve for the equilibrium plastic state from the ductile damage model.« less

Capacity-constrained traffic assignment in networks with residual queues

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

Lam, W.H.K.; Zhang, Y.

2000-04-01

This paper proposes a capacity-constrained traffic assignment model for strategic transport planning in which the steady-state user equilibrium principle is extended for road networks with residual queues. Therefore, the road-exit capacity and the queuing effects can be incorporated into the strategic transport model for traffic forecasting. The proposed model is applicable to the congested network particularly when the traffic demands exceeds the capacity of the network during the peak period. An efficient solution method is proposed for solving the steady-state traffic assignment problem with residual queues. Then a simple numerical example is employed to demonstrate the application of the proposedmore » model and solution method, while an example of a medium-sized arterial highway network in Sioux Falls, South Dakota, is used to test the applicability of the proposed solution to real problems.« less

Van der Waals model for phase transitions in thermoresponsive surface films.

PubMed

McCoy, John D; Curro, John G

2009-05-21

Phase transitions in polymeric surface films are studied with a simple model based on the van der Waals equation of state. Each chain is modeled by a single bead attached to the surface by an entropic-Hooke's law spring. The surface coverage is controlled by adjusting the chemical potential, and the equilibrium density profile is calculated with density functional theory. The interesting feature of this model is the multivalued nature of the density profile seen at low temperature. This van der Waals loop behavior is resolved with a Maxwell construction between a high-density phase near the wall and a low-density phase in a "vertical" phase transition. Signatures of the phase transition in experimentally measurable quantities are then found. Numerical calculations are presented for isotherms of surface pressure, for the Poisson ratio, and for the swelling ratio.

Turbulence Modeling Effects on the Prediction of Equilibrium States of Buoyant Shear Flows

NASA Technical Reports Server (NTRS)

Zhao, C. Y.; So, R. M. C.; Gatski, T. B.

2001-01-01

The effects of turbulence modeling on the prediction of equilibrium states of turbulent buoyant shear flows were investigated. The velocity field models used include a two-equation closure, a Reynolds-stress closure assuming two different pressure-strain models and three different dissipation rate tensor models. As for the thermal field closure models, two different pressure-scrambling models and nine different temperature variance dissipation rate, Epsilon(0) equations were considered. The emphasis of this paper is focused on the effects of the Epsilon(0)-equation, of the dissipation rate models, of the pressure-strain models and of the pressure-scrambling models on the prediction of the approach to equilibrium turbulence. Equilibrium turbulence is defined by the time rate (if change of the scaled Reynolds stress anisotropic tensor and heat flux vector becoming zero. These conditions lead to the equilibrium state parameters. Calculations show that the Epsilon(0)-equation has a significant effect on the prediction of the approach to equilibrium turbulence. For a particular Epsilon(0)-equation, all velocity closure models considered give an equilibrium state if anisotropic dissipation is accounted for in one form or another in the dissipation rate tensor or in the Epsilon(0)-equation. It is further found that the models considered for the pressure-strain tensor and the pressure-scrambling vector have little or no effect on the prediction of the approach to equilibrium turbulence.

Entropy of Stationary Nonequilibrium Measures of Boundary Driven Symmetric Simple Exclusion Processes

NASA Astrophysics Data System (ADS)

Bernardin, Cédric; Landim, Claudio

2010-12-01

We examine the entropy of stationary nonequilibrium measures of boundary driven symmetric simple exclusion processes. In contrast with the Gibbs-Shannon entropy (Bahadoran in J. Stat. Phys. 126(4-5):1069-1082, 2007; Derrida et al. in J. Stat. Phys. 126(4-5):1083-1108, 2007), the entropy of nonequilibrium stationary states differs from the entropy of local equilibrium states.

Sensitivity and spin-up times of cohesive sediment transport models used to simulate bathymetric change: Chapter 31

USGS Publications Warehouse

Schoellhamer, D.H.; Ganju, N.K.; Mineart, P.R.; Lionberger, M.A.; Kusuda, T.; Yamanishi, H.; Spearman, J.; Gailani, J. Z.

2008-01-01

Bathymetric change in tidal environments is modulated by watershed sediment yield, hydrodynamic processes, benthic composition, and anthropogenic activities. These multiple forcings combine to complicate simple prediction of bathymetric change; therefore, numerical models are necessary to simulate sediment transport. Errors arise from these simulations, due to inaccurate initial conditions and model parameters. We investigated the response of bathymetric change to initial conditions and model parameters with a simplified zero-dimensional cohesive sediment transport model, a two-dimensional hydrodynamic/sediment transport model, and a tidally averaged box model. The zero-dimensional model consists of a well-mixed control volume subjected to a semidiurnal tide, with a cohesive sediment bed. Typical cohesive sediment parameters were utilized for both the bed and suspended sediment. The model was run until equilibrium in terms of bathymetric change was reached, where equilibrium is defined as less than the rate of sea level rise in San Francisco Bay (2.17 mm/year). Using this state as the initial condition, model parameters were perturbed 10% to favor deposition, and the model was resumed. Perturbed parameters included, but were not limited to, maximum tidal current, erosion rate constant, and critical shear stress for erosion. Bathymetric change was most sensitive to maximum tidal current, with a 10% perturbation resulting in an additional 1.4 m of deposition over 10 years. Re-establishing equilibrium in this model required 14 years. The next most sensitive parameter was the critical shear stress for erosion; when increased 10%, an additional 0.56 m of sediment was deposited and 13 years were required to re-establish equilibrium. The two-dimensional hydrodynamic/sediment transport model was calibrated to suspended-sediment concentration, and despite robust solution of hydrodynamic conditions it was unable to accurately hindcast bathymetric change. The tidally averaged box model was calibrated to bathymetric change data and shows rapidly evolving bathymetry in the first 10-20 years, though sediment supply and hydrodynamic forcing did not vary greatly. This initial burst of bathymetric change is believed to be model adjustment to initial conditions, and suggests a spin-up time of greater than 10 years. These three diverse modeling approaches reinforce the sensitivity of cohesive sediment transport models to initial conditions and model parameters, and highlight the importance of appropriate calibration data. Adequate spin-up time of the order of years is required to initialize models, otherwise the solution will contain bathymetric change that is not due to environmental forcings, but rather improper specification of initial conditions and model parameters. Temporally intensive bathymetric change data can assist in determining initial conditions and parameters, provided they are available. Computational effort may be reduced by selectively updating hydrodynamics and bathymetry, thereby allowing time for spin-up periods. reserved.

BCS Theory of Hadronic Matter at High Densities

NASA Astrophysics Data System (ADS)

Bohr, Henrik; Panda, Prafulla K.; Providência, Constança; da Providência, João

2012-04-01

The equilibrium between the so-called 2SC and CFL phases of strange quark matter at high densities is investigated in the framework of a simple schematic model of the NJL type. Equal densities are assumed for quarks u, d and s. The 2SC phase is here described by a color-flavor symmetric state, in which the quark numbers are independent of the color-flavor combination. In the CFL phase the quark numbers depend on the color-flavor combination, that is, the number of quarks associated with the color-flavor combinations ur, dg, sb is different from the number of quarks associated with the color flavor combinations ug, ub, dr, db, sr, sg. We find that the 2SC phase is stable for a chemical potential μ below μ c = 0.505 GeV, while the CFL phase is stable above, the equilibrium pressure being P c = 0.003 GeV4. We have used a 3-momentum regularizing cutoff Λ = 0.8 GeV, which is somewhat larger than is usual in NJL type models. This should be adequate if the relevant chemical potential does not exceed 0.6 GeV.

Modeling Bimolecular Reactive Transport With Mixing-Limitation: Theory and Application to Column Experiments

NASA Astrophysics Data System (ADS)

Ginn, T. R.

2018-01-01

The challenge of determining mixing extent of solutions undergoing advective-dispersive-diffusive transport is well known. In particular, reaction extent between displacing and displaced solutes depends on mixing at the pore scale, that is, generally smaller than continuum scale quantification that relies on dispersive fluxes. Here a novel mobile-mobile mass transfer approach is developed to distinguish diffusive mixing from dispersive spreading in one-dimensional transport involving small-scale velocity variations with some correlation, such as occurs in hydrodynamic dispersion, in which short-range ballistic transports give rise to dispersed but not mixed segregation zones, termed here ballisticules. When considering transport of a single solution, this approach distinguishes self-diffusive mixing from spreading, and in the case of displacement of one solution by another, each containing a participant reactant of an irreversible bimolecular reaction, this results in time-delayed diffusive mixing of reactants. The approach generates models for both kinetically controlled and equilibrium irreversible reaction cases, while honoring independently measured reaction rates and dispersivities. The mathematical solution for the equilibrium case is a simple analytical expression. The approach is applied to published experimental data on bimolecular reactions for homogeneous porous media under postasymptotic dispersive conditions with good results.

Equilibrium Configurations of a Fiber in a Flow

NASA Astrophysics Data System (ADS)

Guerron, Pamela; Berghout, Christopher; Nita, Bogdan; Vaidya, Ashwin

2013-11-01

The aim of this study is to understand the coupled dynamics of flexible fibers in a fluid flow. In particular, we examine the equilibrium configurations of the fiber with changing Reynolds numbers, orientations and lengths of the fiber. Our study is motivated by biological phenomena such as ciliary bending, flexing of plants and trees in winds etc. Our approach to resolving this problem has been threefold: experimental, numerical and theoretical. In our experiments we create physical models of variable length fibers inserted into a basal body structure, which is then suspended in a flow tank and positioned at different angles. The structure (fibers) are subjected to different velocities of water flow, ranging from 0m/s to 0.53 m/s in increments of 0.038 m/s. The results of the experiment were analyzed using Adobe Photoshop and the effect of the above mentioned parameters upon the shape of the fiber is analyzed. In addition, we also simulate this problem using the software Comsol and also create a simple, toy mathematical model incorporating the competing effects of tension and fluid drag on the fiber to obtain a closed form expression. Our various approaches point to consistent results.

Fluids of the Lower Crust: Deep Is Different

NASA Astrophysics Data System (ADS)

Manning, Craig E.

2018-05-01

Deep fluids are important for the evolution and properties of the lower continental and arc crust in tectonically active settings. They comprise four components: H2O, nonpolar gases, salts, and rock-derived solutes. Contrasting behavior of H2O-gas and H2O-salt mixtures yields immiscibility and potential separation of phases with different chemical properties. Equilibrium thermodynamic modeling of fluid-rock interaction using simple ionic species known from shallow-crustal systems yields solutions too dilute to be consistent with experiments and resistivity surveys, especially if CO2 is added. Therefore, additional species must be present, and H2O-salt solutions likely explain much of the evidence for fluid action in high-pressure settings. At low salinity, H2O-rich fluids are powerful solvents for aluminosilicate rock components that are dissolved as polymerized clusters. Addition of salts changes solubility patterns, but aluminosilicate contents may remain high. Fluids with Xsalt = 0.05 to 0.4 in equilibrium with model crustal rocks have bulk conductivities of 10‑1.5 to 100 S/m at porosity of 0.001. Such fluids are consistent with observed conductivity anomalies and are capable of the mass transfer seen in metamorphic rocks exhumed from the lower crust.

Nebula Models of Non-Equilibrium Mineralogy: Wark-Lovering Rims

NASA Technical Reports Server (NTRS)

Cuzzi, J. N.; Petaev, M.; Krot, A. N.

2005-01-01

Introduction: The meteorite record contains several examples of minerals that would not persist if allowed to come to equilibrium with a cooling gas of solar composition. This includes all minerals in CAIs and AOAs. Their survival is generally ascribed to physical removal of the object from the gas (isolation into a large parent object, or ejection by a stellar wind), but could also result from outward radial diffusion into cooler regions, which we discuss here. Accretion of CAIs into planetesimals has also been relied on to preserve them against loss into the sun. However, this suggestion faces several objections. Simple outward diffusion in turbulence has recently been modeled in some detail, and can preserve CAIs against loss into the sun [2]. Naturally, outward radial diffusion in turbulence is slower than immediate ejection by a stellar wind, which occurs on an orbital timescale. Here we ask whether these different transport mechanisms can be distinguished by nonequilibrium mineralogy, which provides a sort of clock. Our application here is to one aspect of CAI mineralogy - the Wark-Lovering rims (WLR); even more specifically, to alteration of one layer in the WLR sequence from melilite (Mel) to anorthite (An).

Thermodynamic Analysis of Chemically Reacting Mixtures-Comparison of First and Second Order Models.

PubMed

Pekař, Miloslav

2018-01-01

Recently, a method based on non-equilibrium continuum thermodynamics which derives thermodynamically consistent reaction rate models together with thermodynamic constraints on their parameters was analyzed using a triangular reaction scheme. The scheme was kinetically of the first order. Here, the analysis is further developed for several first and second order schemes to gain a deeper insight into the thermodynamic consistency of rate equations and relationships between chemical thermodynamic and kinetics. It is shown that the thermodynamic constraints on the so-called proper rate coefficient are usually simple sign restrictions consistent with the supposed reaction directions. Constraints on the so-called coupling rate coefficients are more complex and weaker. This means more freedom in kinetic coupling between reaction steps in a scheme, i.e., in the kinetic effects of other reactions on the rate of some reaction in a reacting system. When compared with traditional mass-action rate equations, the method allows a reduction in the number of traditional rate constants to be evaluated from data, i.e., a reduction in the dimensionality of the parameter estimation problem. This is due to identifying relationships between mass-action rate constants (relationships which also include thermodynamic equilibrium constants) which have so far been unknown.

Unsteady Computational Tests of a Non-Equilibrium

NASA Astrophysics Data System (ADS)

Jirasek, Adam; Hamlington, Peter; Lofthouse, Andrew; Usafa Collaboration; Cu Boulder Collaboration

2017-11-01

A non-equilibrium turbulence model is assessed on simulations of three practically-relevant unsteady test cases; oscillating channel flow, transonic flow around an oscillating airfoil, and transonic flow around the Benchmark Super-Critical Wing. The first case is related to piston-driven flows while the remaining cases are relevant to unsteady aerodynamics at high angles of attack and transonic speeds. Non-equilibrium turbulence effects arise in each of these cases in the form of a lag between the mean strain rate and Reynolds stresses, resulting in reduced kinetic energy production compared to classical equilibrium turbulence models that are based on the gradient transport (or Boussinesq) hypothesis. As a result of the improved representation of unsteady flow effects, the non-equilibrium model provides substantially better agreement with available experimental data than do classical equilibrium turbulence models. This suggests that the non-equilibrium model may be ideally suited for simulations of modern high-speed, high angle of attack aerodynamics problems.

The evolutionary and behavioral modification of consumer responses to environmental change.

PubMed

Abrams, Peter A

2014-02-21

How will evolution or other forms of adaptive change alter the response of a consumer species' population density to environmentally driven changes in population growth parameters? This question is addressed by analyzing some simple consumer-resource models to separate the ecological and evolutionary components of the population's response. Ecological responses are always decreased population size, but evolution of traits that have effects on both resource uptake rate and another fitness-related parameter may magnify, offset, or reverse this population decrease. Evolution can change ecologically driven decreases in population size to increases; this is likely when: (1) resources are initially below the density that maximizes resource growth, and (2) the evolutionary response decreases the consumer's resource uptake rate. Evolutionary magnification of the ecological decreases in population size can occur when the environmental change is higher trait-independent mortality. Such evolution-driven decreases are most likely when uptake-rate traits increase and the resource is initially below its maximum growth density. It is common for the difference between the new eco-evolutionary equilibrium and the new ecological equilibrium to be larger than that between the original and new ecological equilibrium densities. The relative magnitudes of ecological and evolutionary effects often depend sensitively on the magnitude of the environmental change and the nature of resource growth. © 2013 Elsevier Ltd. All rights reserved.

Thermodynamic equilibrium solubility measurements in simulated fluids by 96-well plate method in early drug discovery.

PubMed

Bharate, Sonali S; Vishwakarma, Ram A

2015-04-01

An early prediction of solubility in physiological media (PBS, SGF and SIF) is useful to predict qualitatively bioavailability and absorption of lead candidates. Despite of the availability of multiple solubility estimation methods, none of the reported method involves simplified fixed protocol for diverse set of compounds. Therefore, a simple and medium-throughput solubility estimation protocol is highly desirable during lead optimization stage. The present work introduces a rapid method for assessment of thermodynamic equilibrium solubility of compounds in aqueous media using 96-well microplate. The developed protocol is straightforward to set up and takes advantage of the sensitivity of UV spectroscopy. The compound, in stock solution in methanol, is introduced in microgram quantities into microplate wells followed by drying at an ambient temperature. Microplates were shaken upon addition of test media and the supernatant was analyzed by UV method. A plot of absorbance versus concentration of a sample provides saturation point, which is thermodynamic equilibrium solubility of a sample. The established protocol was validated using a large panel of commercially available drugs and with conventional miniaturized shake flask method (r(2)>0.84). Additionally, the statistically significant QSPR models were established using experimental solubility values of 52 compounds. Copyright © 2015 Elsevier Ltd. All rights reserved.

The phenotypic equilibrium of cancer cells: From average-level stability to path-wise convergence.

PubMed

Niu, Yuanling; Wang, Yue; Zhou, Da

2015-12-07

The phenotypic equilibrium, i.e. heterogeneous population of cancer cells tending to a fixed equilibrium of phenotypic proportions, has received much attention in cancer biology very recently. In the previous literature, some theoretical models were used to predict the experimental phenomena of the phenotypic equilibrium, which were often explained by different concepts of stabilities of the models. Here we present a stochastic multi-phenotype branching model by integrating conventional cellular hierarchy with phenotypic plasticity mechanisms of cancer cells. Based on our model, it is shown that: (i) our model can serve as a framework to unify the previous models for the phenotypic equilibrium, and then harmonizes the different kinds of average-level stabilities proposed in these models; and (ii) path-wise convergence of our model provides a deeper understanding to the phenotypic equilibrium from stochastic point of view. That is, the emergence of the phenotypic equilibrium is rooted in the stochastic nature of (almost) every sample path, the average-level stability just follows from it by averaging stochastic samples. Copyright © 2015 Elsevier Ltd. All rights reserved.

Entropic Lattice Boltzmann Simulations of Turbulence

NASA Astrophysics Data System (ADS)

Keating, Brian; Vahala, George; Vahala, Linda; Soe, Min; Yepez, Jeffrey

2006-10-01

Because of its simplicity, nearly perfect parallelization and vectorization on supercomputer platforms, lattice Boltzmann (LB) methods hold great promise for simulations of nonlinear physics. Indeed, our MHD-LB code has the best sustained performance/PE of any code on the Earth Simulator. By projecting into the higher dimensional kinetic phase space, the solution trajectory is simpler and much easier to compute than standard CFD approach. However, simple LB -- with its simple advection and local BGK collisional relaxation -- does not impose positive definiteness of the distribution functions in the time evolution. This leads to numerical instabilities for very low transport coefficients. In Entropic LB (ELB) one determines a discrete H-theorem and the equilibrium distribution functions subject to the collisional invariants. The ELB algorithm is unconditionally stable to arbitrary small transport coefficients. Various choices of velocity discretization are examined: 15, 19 and 27-bit ELB models. The connection between Tsallis and Boltzmann entropies are clarified.

A Thermodynamic Description of the Adsorption of Simple Water-Soluble Peptoids to Silica.

PubMed

Calkins, Anna L; Yin, Jennifer; Rangel, Jacenda L; Landry, Madeleine R; Fuller, Amelia A; Stokes, Grace Y

2016-11-08

The first report of a water-soluble peptoid adsorbed to silica monitored by second harmonic generation (SHG) at the liquid/solid interface is presented here. The molecular insights gained from these studies will inform the design and preparation of novel peptoid coatings. Simple 6- and 15-residue peptoids were dissolved in phosphate buffered saline and adsorbed to bare silica surfaces. Equilibrium binding constants and relative surface concentrations of adsorbed peptoids were determined from fits to the Langmuir model. Complementary fluorescence spectroscopy studies were used to quantify the maximum surface excess. Binding constants, determined here by SHG, were comparable to those previously reported for cationic proteins and small molecules. Enthalpies and free energies of adsorption were determined to elucidate thermodynamic driving forces. Circular dichroism spectra confirm that minimal conformational changes occur when peptoids are adsorbed to silica while pH studies indicate that electrostatic interactions impact adsorption.

Genetic noise mechanism for power-law switching in bacterial flagellar motors

NASA Astrophysics Data System (ADS)

Krivonosov, M. I.; Zaburdaev, V.; Denisov, S. V.; Ivanchenko, M. V.

2018-06-01

Switching of the direction of flagella rotations is the key control mechanism governing the chemotactic activity of E. coli and many other bacteria. Power-law distributions of switching times are most peculiar because their emergence cannot be deduced from simple thermodynamic arguments. Recently, it was suggested that by adding finite-time correlations into Gaussian fluctuations regulating the energy height of the barrier between the two rotation states, it is possible to generate switching statistics with an intermediate power-law asymptotics. By using a simple model of a regulatory pathway, we demonstrate that the required amount of correlated ‘noise’ can be produced by finite number fluctuations of reacting protein molecules, a condition common to the intracellular chemistry. The corresponding power-law exponent appears as a tunable characteristic controlled by parameters of the regulatory pathway network such as the equilibrium number of molecules, sensitivities, and the characteristic relaxation time.

Assessment of Simple Models for Molecular Simulation of Ethylene Carbonate and Propylene Carbonate as Solvents for Electrolyte Solutions.

PubMed

Chaudhari, Mangesh I; Muralidharan, Ajay; Pratt, Lawrence R; Rempe, Susan B

2018-02-12

Progress in understanding liquid ethylene carbonate (EC) and propylene carbonate (PC) on the basis of molecular simulation, emphasizing simple models of interatomic forces, is reviewed. Results on the bulk liquids are examined from the perspective of anticipated applications to materials for electrical energy storage devices. Preliminary results on electrochemical double-layer capacitors based on carbon nanotube forests and on model solid-electrolyte interphase (SEI) layers of lithium ion batteries are considered as examples. The basic results discussed suggest that an empirically parameterized, non-polarizable force field can reproduce experimental structural, thermodynamic, and dielectric properties of EC and PC liquids with acceptable accuracy. More sophisticated force fields might include molecular polarizability and Buckingham-model description of inter-atomic overlap repulsions as extensions to Lennard-Jones models of van der Waals interactions. Simple approaches should be similarly successful also for applications to organic molecular ions in EC/PC solutions, but the important case of Li[Formula: see text] deserves special attention because of the particularly strong interactions of that small ion with neighboring solvent molecules. To treat the Li[Formula: see text] ions in liquid EC/PC solutions, we identify interaction models defined by empirically scaled partial charges for ion-solvent interactions. The empirical adjustments use more basic inputs, electronic structure calculations and ab initio molecular dynamics simulations, and also experimental results on Li[Formula: see text] thermodynamics and transport in EC/PC solutions. Application of such models to the mechanism of Li[Formula: see text] transport in glassy SEI models emphasizes the advantage of long time-scale molecular dynamics studies of these non-equilibrium materials.

Study and modeling of finite rate chemistry effects in turbulent non-premixed flames

NASA Technical Reports Server (NTRS)

Vervisch, Luc

1993-01-01

The development of numerical models that reflect some of the most important features of turbulent reacting flows requires information about the behavior of key quantities in well defined combustion regimes. In turbulent flames, the coupling between turbulent and chemical processes is so strong that it is extremely difficult to isolate the role played by one individual physical phenomenon. Direct numerical simulation (hereafter DNS) allows us to study in detail the turbulence-chemistry interaction in some restricted but completely defined situations. Globally, non-premixed flames are controlled by two limiting regimes: the fast chemistry case, where the turbulent flame can be pictured as a random distribution of local chemical equilibrium problems; and the slow chemistry case, where the chemistry integrates in time the turbulent fluctuations. The Damkoehler number, ratio of a mechanical time scale to chemical time scale, is used to distinguish between these regimes. Today most of the industrial computer codes are able to perform predictions in the hypothesis of local equilibrium chemistry using a presumed shape for the probability density function (pdt) of the conserved scalar. However, the finite rate chemistry situation is of great interest because industrial burners usually generate regimes in which, at some points, the flame is undergoing local extinction or at least non-equilibrium situations. Moreover, this variety of situations strongly influences the production of pollutants. To quantify finite rate chemistry effect, the interaction between a non-premixed flame and a free decaying turbulence is studied using DNS. The attention is focused on the dynamic of extinction, and an attempt is made to quantify the effect of the reaction on the small scale mixing process. The unequal diffusivity effect is also addressed. Finally, a simple turbulent combustion model based on the DNS observations and tractable in real flow configurations is proposed.

Rapid removal of uranium from aqueous solutions using magnetic Fe3O4@SiO2 composite particles.

PubMed

Fan, Fang-Li; Qin, Zhi; Bai, Jing; Rong, Wei-Dong; Fan, Fu-You; Tian, Wei; Wu, Xiao-Lei; Wang, Yang; Zhao, Liang

2012-04-01

Rapid removal of U(VI) from aqueous solutions was investigated using magnetic Fe(3)O(4)@SiO(2) composite particles as the novel adsorbent. Batch experiments were conducted to study the effects of initial pH, amount of adsorbent, shaking time and initial U(VI) concentrations on uranium sorption efficiency as well as the desorbing of U(VI). The sorption of uranium on Fe(3)O(4)@SiO(2) composite particles was pH-dependent, and the optimal pH was 6.0. In kinetics studies, the sorption equilibrium can be reached within 180 min, and the experimental data were well fitted by the pseudo-second-order model, and the equilibrium sorption capacities calculated by the model were almost the same as those determined by experiments. The Langmuir sorption isotherm model correlates well with the uranium sorption equilibrium data for the concentration range of 20-200 mg/L. The maximum uranium sorption capacity onto magnetic Fe(3)O(4)@SiO(2) composite particles was estimated to be about 52 mg/g at 25 °C. The highest values of uranium desorption (98%) was achieved using 0.01 M HCl as the desorbing agent. Fe(3)O(4)@SiO(2) composite particles showed a good selectivity for uranium from aqueous solution with other interfering cation ions. Present study suggested that magnetic Fe(3)O(4)@SiO(2) composite particles can be used as a potential adsorbent for sorption uranium and also provided a simple, fast separation method for removal of heavy metal ion from aqueous solution. Copyright © 2011 Elsevier Ltd. All rights reserved.

Non-equilibrium synergistic effects in atmospheric pressure plasmas.

PubMed

Guo, Heng; Zhang, Xiao-Ning; Chen, Jian; Li, He-Ping; Ostrikov, Kostya Ken

2018-03-19

Non-equilibrium is one of the important features of an atmospheric gas discharge plasma. It involves complicated physical-chemical processes and plays a key role in various actual plasma processing. In this report, a novel complete non-equilibrium model is developed to reveal the non-equilibrium synergistic effects for the atmospheric-pressure low-temperature plasmas (AP-LTPs). It combines a thermal-chemical non-equilibrium fluid model for the quasi-neutral plasma region and a simplified sheath model for the electrode sheath region. The free-burning argon arc is selected as a model system because both the electrical-thermal-chemical equilibrium and non-equilibrium regions are involved simultaneously in this arc plasma system. The modeling results indicate for the first time that it is the strong and synergistic interactions among the mass, momentum and energy transfer processes that determine the self-consistent non-equilibrium characteristics of the AP-LTPs. An energy transfer process related to the non-uniform spatial distributions of the electron-to-heavy-particle temperature ratio has also been discovered for the first time. It has a significant influence for self-consistently predicting the transition region between the "hot" and "cold" equilibrium regions of an AP-LTP system. The modeling results would provide an instructive guidance for predicting and possibly controlling the non-equilibrium particle-energy transportation process in various AP-LTPs in future.

Fluid dynamics of out of equilibrium boost invariant plasmas

NASA Astrophysics Data System (ADS)

Blaizot, Jean-Paul; Yan, Li

2018-05-01

By solving a simple kinetic equation, in the relaxation time approximation, and for a particular set of moments of the distribution function, we establish a set of equations which, on the one hand, capture exactly the dynamics of the kinetic equation, and, on the other hand, coincide with the hierarchy of equations of viscous hydrodynamics, to arbitrary order in the viscous corrections. This correspondence sheds light on the underlying mechanism responsible for the apparent success of hydrodynamics in regimes that are far from local equilibrium.

Rotating charged black holes accelerated by an electric field

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

Bicak, Jiri; Kofron, David; Max Planck Institute for Gravitational Physics, Albert Einstein Institute, Am Muehlenberg 1, D-14476 Golm

The Ernst method of removing nodal singularities from the charged C-metric representing a uniformly accelerated black hole with mass m, charge q and acceleration A by 'adding' an electric field E is generalized. Utilizing the new form of the C-metric found recently, Ernst's simple 'equilibrium condition' mA=qE valid for small accelerations is generalized for arbitrary A. The nodal singularity is removed also in the case of accelerating and rotating charged black holes, and the corresponding equilibrium condition is determined.

Calculation of three-dimensional compressible laminar and turbulent boundary layers. An implicit finite-difference procedure for solving the three-dimensional compressible laminar, transitional, and turbulent boundary-layer equations

NASA Technical Reports Server (NTRS)

Harris, J. E.

1975-01-01

An implicit finite-difference procedure is presented for solving the compressible three-dimensional boundary-layer equations. The method is second-order accurate, unconditionally stable (conditional stability for reverse cross flow), and efficient from the viewpoint of computer storage and processing time. The Reynolds stress terms are modeled by (1) a single-layer mixing length model and (2) a two-layer eddy viscosity model. These models, although simple in concept, accurately predicted the equilibrium turbulent flow for the conditions considered. Numerical results are compared with experimental wall and profile data for a cone at an angle of attack larger than the cone semiapex angle. These comparisons clearly indicate that the numerical procedure and turbulence models accurately predict the experimental data with as few as 21 nodal points in the plane normal to the wall boundary.

A hybrid formalism of aerosol gas phase interaction for 3-D global models

NASA Astrophysics Data System (ADS)

Benduhn, F.

2009-04-01

Aerosol chemical composition is a relevant factor to the global climate system with respect to both atmospheric chemistry and the aerosol direct and indirect effects. Aerosol chemical composition determines the capacity of aerosol particles to act as cloud condensation nuclei both explicitly via particle size and implicitly via the aerosol hygroscopic property. Due to the primary role of clouds in the climate system and the sensitivity of cloud formation and radiative properties to the cloud droplet number it is necessary to determine with accuracy the chemical composition of the aerosol. Dissolution, although a formally fairly well known process, may be subject to numerically prohibitive properties that result from the chemical interaction of the species engaged. So-far approaches to model the dissolution of inorganics into the aerosol liquid phase in the framework of a 3-D global model were based on an equilibrium, transient or hybrid equilibrium-transient approach. All of these methods present the disadvantage of a priori assumptions with respect to the mechanism and/or are numerically not manageable in the context of a global climate system model. In this paper a new hybrid formalism to aerosol gas phase interaction is presented within the framework of the H2SO4/HNO3/HCl/NH3 system and a modal approach of aerosol size discretisation. The formalism is distinct from prior hybrid approaches in as much as no a priori assumption on the nature of the regime a particular aerosol mode is in is made. Whether a particular mode is set to be in the equilibrium or the transitory regime is continuously determined during each time increment against relevant criteria considering the estimated equilibration time interval and the interdependence of the aerosol modes relative to the partitioning of the dissolving species. Doing this the aerosol composition range of numerical stiffness due to species interaction during transient dissolution is effectively eluded, and the numerical expense of dissolution in the transient regime is reduced through the minimisation of the number of modes in this regime and a larger time step. Containment of the numerical expense of the modes in the equilibrium regime is ensured through the usage of either an analytical equilibrium solver that requires iteration among the equilibrium modes, or a simple numerical solver based on a differential approach that requires iteration among the chemical species. Both equilibrium solvers require iteration over the water content and the activity coefficients. Decision for using either one or the other solver is made upon the consideration of the actual equilibrating mechanism, either chemical interaction or gas phase partial pressure variation, respectively. The formalism should thus ally appropriate process simplification resulting in reasonable computation time to a high degree of real process conformity as it is ensured by a transitory representation of dissolution. The resulting effectiveness and limits of the formalism are illustrated with numerical examples.

The potential energy landscape contribution to the dynamic heat capacity

NASA Astrophysics Data System (ADS)

Brown, Jonathan R.; McCoy, John D.

2011-05-01

The dynamic heat capacity of a simple polymeric, model glassformer was computed using molecular dynamics simulations by sinusoidally driving the temperature and recording the resultant energy. The underlying potential energy landscape of the system was probed by taking a time series of particle positions and quenching them. The resulting dynamic heat capacity demonstrates that the long time relaxation is the direct result of dynamics resulting from the potential energy landscape. Moreover, the equilibrium (low frequency) portion of the potential energy landscape contribution to the heat capacity is found to increase rapidly at low temperatures and at high packing fractions. This increase in the heat capacity is explained by a statistical mechanical model based on the distribution of minima in the potential energy landscape.

Noise-driven neuromorphic tuned amplifier.

PubMed

Fanelli, Duccio; Ginelli, Francesco; Livi, Roberto; Zagli, Niccoló; Zankoc, Clement

2017-12-01

We study a simple stochastic model of neuronal excitatory and inhibitory interactions. The model is defined on a directed lattice and internodes couplings are modulated by a nonlinear function that mimics the process of synaptic activation. We prove that such a system behaves as a fully tunable amplifier: the endogenous component of noise, stemming from finite size effects, seeds a coherent (exponential) amplification across the chain generating giant oscillations with tunable frequencies, a process that the brain could exploit to enhance, and eventually encode, different signals. On a wider perspective, the characterized amplification process could provide a reliable pacemaking mechanism for biological systems. The device extracts energy from the finite size bath and operates as an out of equilibrium thermal machine, under stationary conditions.

From Cannibalism to Active Motion of Groups

NASA Astrophysics Data System (ADS)

Romanczuk, Pawel; Schimansky-Geier, Lutz

2008-03-01

The detailed mechanisms leading to collective dynamics in groups of animals and insect are still poorly understood. A recent study by Simpson et. al. suggests cannibalism as a driving mechanism for coordinated migration of mormon crickets [1]. Based on this result we propose a simple generic model of brownian particles interacting by asymmetric, non-conservative collisions accounting for cannibalistic behavior and the corresponding avoidance strategy. We discuss our model in one and two dimensions and show that a certain type of collisions drives the system out of equilibrium and leads to coordinated active motion of groups.[1] Stephen J. Simpson, Gregory A. Sword, Patrick D. Lorch and Iain D. Couzin: Cannibal crickets on a forced march for protein and salt, PNAS, 103:4152-4156, 2006

Physics of Solar Prominences: I-Spectral Diagnostics and Non-LTE Modelling

NASA Technical Reports Server (NTRS)

Labrosse, N.; Heinzel, P.; Vial, J.-C,; Kucera, T.; Parenti, S.; Gunar, S.; Schmieder, B.; Kilper, G.

2010-01-01

This review paper outlines background information and covers recent advances made via the analysis of spectra and images of prominence plasma and the increased sophistication of non-LTE (i.e. when there is a departure from Local Thermodynamic Equilibrium) radiative transfer models. We first describe the spectral inversion techniques that have been used to infer the plasma parameters important for the general properties of the prominence plasma in both its cool core and the hotter prominence-corona transition region. We also review studies devoted to the observation of bulk motions of the prominence plasma and to the determination of prominence mass. However, a simple inversion of spectroscopic data usually fails when the lines become optically thick at certain wavelengths. Therefore, complex

Modeling and Testing of Phase Transition-Based Deployable Systems for Small Body Sample Capture

NASA Technical Reports Server (NTRS)

Quadrelli, Marco; Backes, Paul; Wilkie, Keats; Giersch, Lou; Quijano, Ubaldo; Keim, Jason; Mukherjee, Rudranarayan

2009-01-01

This paper summarizes the modeling, simulation, and testing work related to the development of technology to investigate the potential that shape memory actuation has to provide mechanically simple and affordable solutions for delivering assets to a surface and for sample capture and return. We investigate the structural dynamics and controllability aspects of an adaptive beam carrying an end-effector which, by changing equilibrium phases is able to actively decouple the end-effector dynamics from the spacecraft dynamics during the surface contact phase. Asset delivery and sample capture and return are at the heart of several emerging potential missions to small bodies, such as asteroids and comets, and to the surface of large bodies, such as Titan.

Time variation of effective climate sensitivity in GCMs

NASA Astrophysics Data System (ADS)

Williams, K. D.; Ingram, W. J.; Gregory, J. M.

2009-04-01

Effective climate sensitivity is often assumed to be constant (if uncertain), but some previous studies of General Circulation Model (GCM) simulations have found it varying as the simulation progresses. This complicates the fitting of simple models to such simulations, as well as having implications for the estimation of climate sensitivity from observations. This study examines the evolution of the feedbacks determining the climate sensitivity in GCMs submitted to the Coupled Model Intercomparison Project. Apparent centennial-timescale variations of effective climate sensitivity during stabilisation to a forcing can be considered an artefact of using conventional forcings which only allow for instantaneous effects and stratospheric adjustment. If the forcing is adjusted for processes occurring on timescales which are short compared to the climate stabilisation timescale then there is little centennial timescale evolution of effective climate sensitivity in any of the GCMs. We suggest that much of the apparent variation in effective climate sensitivity identified in previous studies is actually due to the comparatively fast forcing adjustment. Persistent differences are found in the strength of the feedbacks between the coupled atmosphere - ocean (AO) versions and their atmosphere - mixed-layer ocean (AML) counterparts, (the latter are often assumed to give the equilibrium climate sensitivity of the AOGCM). The AML model can typically only estimate the equilibrium climate sensitivity of the parallel AO version to within about 0.5K. The adjustment to the forcing to account for comparatively fast processes varies in magnitude and sign between GCMs, as well as differing between AO and AML versions of the same model. There is evidence from one AOGCM that the forcing adjustment may take a couple of decades, with implications for observationally based estimates of equilibrium climate sensitivity. We suggest that at least some of the spread in 21st century global temperature predictions between GCMs is due to differing adjustment processes, hence work to understand these differences should be a priority.

A Simple Organic Microscale Experiment Illustrating the Equilibrium Aspect of the Aldol Condensation

NASA Astrophysics Data System (ADS)

Harrison, Ernest A., Jr.

1998-05-01

A simple microscale experiment has been developed that illustrates the equilibrium aspect of the aldol condensation by using two versions of the standard preparation of tetraphenylcyclopentadienone (5) from benzil (1) and 1,3-diphenyl-2-propanone (2). In version (high base concentration) a mixture of 5 and the diastereomeric 4-hydroxy-2,3,4,5-tetraphenyl-2-cyclopenten-1-ones 3 and 4 are produced, while in the other (low base concentration) a mixture of 1, 2, 3, and 4 results. The experiment is typically carried out in conjunction with the previously reported preparation/dehydration of 3, thus the students provide themselves with authentic samples of 3 and 5. Using these, plus authentic samples of 1 and 2 which are made available, students are able to identify all of the components in the equilibrium mixtures, except 4, by TLC analysis. In the case of 4, students are expected to propose a reasonable structure for this compound based on the observed chemistry and the spectroscopic evidence which is provided (i.e., NMR, IR and mass spectra). The experiment lends itself nicely to either the traditional or problem-solving approach, and it also opens up opportunities for collaborative learning.

Theory of nematic order with aggregate dehydration for reversibly assembling proteins in concentrated solutions: Application to sickle-cell hemoglobin polymers

NASA Astrophysics Data System (ADS)

Hentschke, Reinhard; Herzfeld, Judith

1991-06-01

The reversible association of globular protein molecules in concentrated solution leads to highly polydisperse fibers, e.g., actin filaments, microtubules, and sickle-cell hemoglobin fibers. At high concentrations, excluded-volume interactions between the fibers lead to spontaneous alignment analogous to that in simple lyotropic liquid crystals. However, the phase behavior of reversibly associating proteins is complicated by the threefold coupling between the growth, alignment, and hydration of the fibers. In protein systems aggregates contain substantial solvent, which may cause them to swell or shrink, depending on osmotic stress. Extending previous work, we present a model for the equilibrium phase behavior of the above-noted protein systems in terms of simple intra- and interaggregate interactions, combined with equilibration of fiber-incorporated solvent with the bulk solvent. Specifically, we compare our model results to recent osmotic pressure data for sickle-cell hemoglobin and find excellent agreement. This comparison shows that particle interactions sufficient to cause alignment are also sufficient to squeeze significant amounts of solvent out of protein fibers. In addition, the model is in accord with findings from independent sedimentation and birefringence studies on sickle-cell hemoglobin.

Production of organic compounds in plasmas: A comparison among electric sparks, laser-induced plasmas and UV light

NASA Technical Reports Server (NTRS)

Scattergood, T. W.; Mckay, C. P.; Borucki, W. J.; Giver, L. P.; Vanghyseghem, H.; Parris, J. E.; Miller, S. L.

1991-01-01

In order to study the production of organic compounds in plasmas (and shocks), various mixtures of N2, CH4, and H2, modeling the atmosphere of Titan, were exposed to discrete sparks, laser-induced plasmas (LIP) and ultraviolet light. The yields of HCN and simple hydrocarbons were measured and compared to those calculated from a simple quenched thermodynamic equilibrium model. The agreement between experiment and theory was fair for HCN and C2H2. However, the yields of C2H6 and other hydrocarbons were much higher than those predicted by the model. Our experiments suggest that photolysis by ultraviolet light from the plasma is an important process in the synthesis. This was confirmed by the photolysis of gas samples exposed to the light, but not to the plasma or shock waves. The results of these experiments demonstrate that, in addition to the well-known efficient synthesis of organic compounds in plasmas, the yields of saturated species, e.g., ethane, may be higher than predicted by theory and that LIP provide a convenient and clean way of simulating planetary lightning and impact plasmas in the laboratory.

Some comments on thermodynamic consistency for equilibrium mixture equations of state

DOE PAGES

Grove, John W.

2018-03-28

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Computation of rare transitions in the barotropic quasi-geostrophic equations

NASA Astrophysics Data System (ADS)

Laurie, Jason; Bouchet, Freddy

2015-01-01

We investigate the theoretical and numerical computation of rare transitions in simple geophysical turbulent models. We consider the barotropic quasi-geostrophic and two-dimensional Navier-Stokes equations in regimes where bistability between two coexisting large-scale attractors exist. By means of large deviations and instanton theory with the use of an Onsager-Machlup path integral formalism for the transition probability, we show how one can directly compute the most probable transition path between two coexisting attractors analytically in an equilibrium (Langevin) framework and numerically otherwise. We adapt a class of numerical optimization algorithms known as minimum action methods to simple geophysical turbulent models. We show that by numerically minimizing an appropriate action functional in a large deviation limit, one can predict the most likely transition path for a rare transition between two states. By considering examples where theoretical predictions can be made, we show that the minimum action method successfully predicts the most likely transition path. Finally, we discuss the application and extension of such numerical optimization schemes to the computation of rare transitions observed in direct numerical simulations and experiments and to other, more complex, turbulent systems.

High school students' understanding and problem solving in population genetics

NASA Astrophysics Data System (ADS)

Soderberg, Patti D.

This study is an investigation of student understanding of population genetics and how students developed, used and revised conceptual models to solve problems. The students in this study participated in three rounds of problem solving. The first round involved the use of a population genetics model to predict the number of carriers in a population. The second round required them to revise their model of simple dominance population genetics to make inferences about populations containing three phenotype variations. The third round of problem solving required the students to revise their model of population genetics to explain anomalous data where the proportions of males and females with a trait varied significantly. As the students solved problems, they were involved in basic scientific processes as they observed population phenomena, constructed explanatory models to explain the data they observed, and attempted to persuade their peers as to the adequacy of their models. In this study, the students produced new knowledge about the genetics of a trait in a population through the revision and use of explanatory population genetics models using reasoning that was similar to what scientists do. The students learned, used and revised a model of Hardy-Weinberg equilibrium to generate and test hypotheses about the genetics of phenotypes given only population data. Students were also interviewed prior to and following instruction. This study suggests that a commonly held intuitive belief about the predominance of a dominant variation in populations is resistant to change, despite instruction and interferes with a student's ability to understand Hardy-Weinberg equilibrium and microevolution.

The Nonstationary Dynamics of Fitness Distributions: Asexual Model with Epistasis and Standing Variation

PubMed Central

Martin, Guillaume; Roques, Lionel

2016-01-01

Various models describe asexual evolution by mutation, selection, and drift. Some focus directly on fitness, typically modeling drift but ignoring or simplifying both epistasis and the distribution of mutation effects (traveling wave models). Others follow the dynamics of quantitative traits determining fitness (Fisher’s geometric model), imposing a complex but fixed form of mutation effects and epistasis, and often ignoring drift. In all cases, predictions are typically obtained in high or low mutation rate limits and for long-term stationary regimes, thus losing information on transient behaviors and the effect of initial conditions. Here, we connect fitness-based and trait-based models into a single framework, and seek explicit solutions even away from stationarity. The expected fitness distribution is followed over time via its cumulant generating function, using a deterministic approximation that neglects drift. In several cases, explicit trajectories for the full fitness distribution are obtained for arbitrary mutation rates and standing variance. For nonepistatic mutations, especially with beneficial mutations, this approximation fails over the long term but captures the early dynamics, thus complementing stationary stochastic predictions. The approximation also handles several diminishing returns epistasis models (e.g., with an optimal genotype); it can be applied at and away from equilibrium. General results arise at equilibrium, where fitness distributions display a “phase transition” with mutation rate. Beyond this phase transition, in Fisher’s geometric model, the full trajectory of fitness and trait distributions takes a simple form; robust to the details of the mutant phenotype distribution. Analytical arguments are explored regarding why and when the deterministic approximation applies. PMID:27770037

Non-equilibrium simulation of CH4 production through the depressurization method from gas hydrate reservoirs

NASA Astrophysics Data System (ADS)

Qorbani, Khadijeh; Kvamme, Bjørn

2016-04-01

Natural gas hydrates (NGHs) in nature are formed from various hydrate formers (i.e. aqueous, gas, and adsorbed phases). As a result, due to Gibbs phase rule and the combined first and second laws of thermodynamics CH4-hydrate cannot reach thermodynamic equilibrium in real reservoir conditions. CH4 is the dominant component in NGH reservoirs. It is formed as a result of biogenic degradation of biological material in the upper few hundred meters of subsurface. It has been estimated that the amount of fuel-gas reserve in NGHs exceed the total amount of fossil fuel explored until today. Thus, these reservoirs have the potential to satisfy the energy requirements of the future. However, released CH4 from dissociated NGHs could find its way to the atmosphere and it is a far more aggressive greenhouse gas than CO2, even though its life-time is shorter. Lack of reliable field data makes it difficult to predict the production potential, as well as safety of CH4 production from NGHs. Computer simulations can be used as a tool to investigate CH4 production through different scenarios. Most hydrate simulators within academia and industry treat hydrate phase transitions as an equilibrium process and those which employ the kinetic approach utilize simple laboratory data in their models. Furthermore, it is typical to utilize a limited thermodynamic description where only temperature and pressure projections are considered. Another widely used simplification is to assume only a single route for the hydrate phase transitions. The non-equilibrium nature of hydrate indicates a need for proper kinetic models to describe hydrate dissociation and reformation in the reservoir with respect to thermodynamics variables, CH4 mole-fraction, pressure and temperature. The RetrasoCodeBright (RCB) hydrate simulator has previously been extended to model CH4-hydrate dissociation towards CH4 gas and water. CH4-hydrate is added to the RCB data-base as a pseudo mineral. Phase transitions are treated as non-equilibrium processes under local constraint of mass and heat fluxes. In this work, we have extended RCB by adding another route for dissociation or reformation of CH4-hydrate towards CH4 into the aqueous phase and water. CH4-hydrate formation and dissociation is resolved by looking at supersaturation and undersaturation with respect to thermodynamics variables. Hydrate instability due to undersaturation of CH4 in the contacting water phase is also considered. A complete non-equilibrium thermodynamic package, developed in-house, was combined with RCB to account for competing phase transitions by considering the minimization of Gibb's free energy. The energy differences were calculated from variations in chemical potentials of hydrate and hydrate formers. Mass transport, heat transport and non-equilibrium thermodynamic effects were implemented through classical nucleation theory to model the kinetic rate of hydrate phase transitions. To illustrate our implementations we ran simulations covering time-spans in the order of hundred years. CH4 production was modelled using the depressurization method, where we employed the Messoyakha field data. We discuss our implementations, as well as results obtained from simulations utilizing our modifications.

Non-equilibrium dog-flea model

NASA Astrophysics Data System (ADS)

Ackerson, Bruce J.

2017-11-01

We develop the open dog-flea model to serve as a check of proposed non-equilibrium theories of statistical mechanics. The model is developed in detail. Then it is applied to four recent models for non-equilibrium statistical mechanics. Comparison of the dog-flea solution with these different models allows checking claims and giving a concrete example of the theoretical models.

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

Grove, John W.

We investigate sufficient conditions for thermodynamic consistency for equilibrium mixtures. Such models assume that the mass fraction average of the material component equations of state, when closed by a suitable equilibrium condition, provide a composite equation of state for the mixture. Here, we show that the two common equilibrium models of component pressure/temperature equilibrium and volume/temperature equilibrium (Dalton, 1808) define thermodynamically consistent mixture equations of state and that other equilibrium conditions can be thermodynamically consistent provided appropriate values are used for the mixture specific entropy and pressure.

Generating Discrete Power-Law Distributions from a Death- Multiple Immigration Population Process

NASA Astrophysics Data System (ADS)

Matthews, J. O.; Jakeman, E.; Hopcraft, K. I.

2003-04-01

We consider the evolution of a simple population process governed by deaths and multiple immigrations that arrive with rates particular to their order. For a particular choice of rates, the equilibrium solution has a discrete power-law form. The model is a generalization of a process investigated previously where immigrants arrived in pairs [1]. The general properties of this model are discussed in a companion paper. The population is initiated with precisely M individuals present and evolves to an equilibrium distribution with a power-law tail. However the power-law tails of the equilibrium distribution are established immediately, so that moments and correlation properties of the population are undefined for any non-zero time. The technique we develop to characterize this process utilizes external monitoring that counts the emigrants leaving the population in specified time intervals. This counting distribution also possesses a power-law tail for all sampling times and the resulting time series exhibits two features worthy of note, a large variation in the strength of the signal, reflecting the power-law PDF; and secondly, intermittency of the emissions. We show that counting with a detector of finite dynamic range regularizes naturally the fluctuations, in effect `clipping' the events. All previously undefined characteristics such as the mean, autocorrelation and probabilities to the first event and time between events are well defined and derived. These properties, although obtained by discarding much data, nevertheless possess embedded power-law regimes that characterize the population in a way that is analogous to box averaging determination of fractal-dimension.

Torque Enhancement, Spin Equilibrium, and Jet Power from Disk-Induced Opening of Pulsar Magnetic Fields

NASA Astrophysics Data System (ADS)

Parfrey, Kyle; Spitkovsky, Anatoly; Beloborodov, Andrei M.

2016-05-01

The interaction of a rotating star’s magnetic field with a surrounding plasma disk lies at the heart of many questions posed by neutron stars in X-ray binaries. We consider the opening of stellar magnetic flux due to differential rotation along field lines coupling the star and disk, using a simple model for the disk-opened flux, the torques exerted on the star by the magnetosphere, and the power extracted by the electromagnetic wind. We examine the conditions under which the system enters an equilibrium spin state, in which the accretion torque is instantaneously balanced by the pulsar wind torque alone. For magnetic moments, spin frequencies, and accretion rates relevant to accreting millisecond pulsars, the spin-down torque from this enhanced pulsar wind can be substantially larger than that predicted by existing models of the disk-magnetosphere interaction, and is in principle capable of maintaining spin equilibrium at frequencies less than 1 kHz. We speculate that this mechanism may account for the non-detection of frequency increases during outbursts of SAX J1808.4-3658 and XTE J1814-338, and may be generally responsible for preventing spin-up to sub-millisecond periods. If the pulsar wind is collimated by the surrounding environment, the resulting jet can satisfy the power requirements of the highly relativistic outflows from Cir X-1 and Sco X-1. In this framework, the jet power scales relatively weakly with accretion rate, {L}{{j}}\\propto {\\dot{M}}4/7, and would be suppressed at high accretion rates only if the stellar magnetic moment is sufficiently low.

Gyrokinetic Magnetohydrodynamics and the Associated Equilibrium

NASA Astrophysics Data System (ADS)

Lee, W. W.; Hudson, S. R.; Ma, C. H.

2017-10-01

A proposed scheme for the calculations of gyrokinetic MHD and its associated equilibrium is discussed related a recent paper on the subject. The scheme is based on the time-dependent gyrokinetic vorticity equation and parallel Ohm's law, as well as the associated gyrokinetic Ampere's law. This set of equations, in terms of the electrostatic potential, ϕ, and the vector potential, ϕ , supports both spatially varying perpendicular and parallel pressure gradients and their associated currents. The MHD equilibrium can be reached when ϕ -> 0 and A becomes constant in time, which, in turn, gives ∇ . (J|| +J⊥) = 0 and the associated magnetic islands. Examples in simple cylindrical geometry will be given. The present work is partially supported by US DoE Grant DE-AC02-09CH11466.

Dynamic equilibrium under vibrations of H2 liquid-vapor interface at various gravity levels

NASA Astrophysics Data System (ADS)

Gandikota, G.; Chatain, D.; Lyubimova, T.; Beysens, D.

2014-06-01

Horizontal vibration applied to the support of a simple pendulum can deviate from the equilibrium position of the pendulum to a nonvertical position. A similar phenomenon is expected when a liquid-vapor interface is subjected to strong horizontal vibration. Beyond a threshold value of vibrational velocity the interface should attain an equilibrium position at an angle to the initial horizontal position. In the present paper experimental investigation of this phenomenon is carried out in a magnetic levitation device to study the effect of the vibration parameters, gravity acceleration, and the liquid-vapor density on the interface position. The results compare well with the theoretical expression derived by Wolf [G. H. Wolf, Z. Phys. B 227, 291 (1969), 10.1007/BF01397662].

Sound synchronization of bubble trains in a viscous fluid: experiment and modeling.

PubMed

Pereira, Felipe Augusto Cardoso; Baptista, Murilo da Silva; Sartorelli, José Carlos

2014-10-01

We investigate the dynamics of formation of air bubbles expelled from a nozzle immersed in a viscous fluid under the influence of sound waves. We have obtained bifurcation diagrams by measuring the time between successive bubbles, having the air flow (Q) as a parameter control for many values of the sound wave amplitude (A), the height (H) of the solution above the top of the nozzle, and three values of the sound frequency (fs). Our parameter spaces (Q,A) revealed a scenario for the onset of synchronization dominated by Arnold tongues (frequency locking) which gives place to chaotic phase synchronization for sufficiently large A. The experimental results were accurately reproduced by numerical simulations of a model combining a simple bubble growth model for the bubble train and a coupling term with the sound wave added to the equilibrium pressure.

Mathematical analysis of tuberculosis transmission model with delay

NASA Astrophysics Data System (ADS)

Lapaan, R. D.; Collera, J. A.; Addawe, J. M.

2016-11-01

In this paper, a delayed Tuberculosis infection model is formulated and investigated. We showed the existence of disease free equilibrium and endemic equilibrium points. We used La Salle-Lyapunov Invariance Principle to show that if the reproductive number R0 < 1, the disease-free equilibrium of the model is globally asymptotically stable. Numerical simulations are then performed to illustrate the existence of the disease free equilibrium and the endemic equilibrium point for a given value of R0. Thus, when R0 < 1, the disease dies out in the population.

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants D(J) or Δ(J).

PubMed

Bittner, Dror M; Walker, Nicholas R; Legon, Anthony C

2016-02-21

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ (e) or ΔJ (e), the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ (e) or ΔJ (e) for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ (0) or ΔJ (0) for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ∼ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants DJ or ΔJ

NASA Astrophysics Data System (ADS)

Bittner, Dror M.; Walker, Nicholas R.; Legon, Anthony C.

2016-02-01

A two force-constant model is proposed for complexes of the type B⋯MX, in which B is a simple Lewis base of at least C2v symmetry and MX is any diatomic molecule lying along a Cn axis (n ≥ 2) of B. The model assumes a rigid subunit B and that force constants beyond quadratic are negligible. It leads to expressions that allow, in principle, the determination of three quadratic force constants F11, F12, and F22 associated with the r(B⋯M) = r2 and r(M-X) = r1 internal coordinates from the equilibrium centrifugal distortion constants DJ e or ΔJ e , the equilibrium principal axis coordinates a1 and a2, and equilibrium principal moments of inertia. The model can be applied generally to complexes containing different types of intermolecular bond. For example, the intermolecular bond of B⋯MX can be a hydrogen bond if MX is a hydrogen halide, a halogen-bond if MX is a dihalogen molecule, or a stronger, coinage-metal bond if MX is a coinage metal halide. The equations were tested for BrCN, for which accurate equilibrium spectroscopic constants and a complete force field are available. In practice, equilibrium values of DJ e or ΔJ e for B⋯MX are not available and zero-point quantities must be used instead. The effect of doing so has been tested for BrCN. The zero-point centrifugal distortion constants DJ 0 or ΔJ 0 for all B⋯MX investigated so far are of insufficient accuracy to allow F11 and F22 to be determined simultaneously, even under the assumption F12 = 0 which is shown to be reasonable for BrCN. The calculation of F22 at a series of fixed values of F11 reveals, however, that in cases for which F11 is sufficiently larger than F22, a good approximation to F22 is obtained. Plots of F22 versus F11 have been provided for Kr⋯CuCl, Xe⋯CuCl, OC⋯CuCl, and C2H2⋯AgCl as examples. Even in cases where F22 ˜ F11 (e.g., OC⋯CuCl), such plots will yield either F22 or F11 if the other becomes available.

LOW MACH NUMBER MODELING OF CONVECTION IN HELIUM SHELLS ON SUB-CHANDRASEKHAR WHITE DWARFS. II. BULK PROPERTIES OF SIMPLE MODELS

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

Jacobs, A. M.; Zingale, M.; Nonaka, A.

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. We explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway, and convective runaway.more » Our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

General mechanism of two-state protein folding kinetics.

PubMed

Rollins, Geoffrey C; Dill, Ken A

2014-08-13

We describe here a general model of the kinetic mechanism of protein folding. In the Foldon Funnel Model, proteins fold in units of secondary structures, which form sequentially along the folding pathway, stabilized by tertiary interactions. The model predicts that the free energy landscape has a volcano shape, rather than a simple funnel, that folding is two-state (single-exponential) when secondary structures are intrinsically unstable, and that each structure along the folding path is a transition state for the previous structure. It shows how sequential pathways are consistent with multiple stochastic routes on funnel landscapes, and it gives good agreement with the 9 order of magnitude dependence of folding rates on protein size for a set of 93 proteins, at the same time it is consistent with the near independence of folding equilibrium constant on size. This model gives estimates of folding rates of proteomes, leading to a median folding time in Escherichia coli of about 5 s.

A non-LTE model for the Jovian methane infrared emissions at high spectral resolution

NASA Technical Reports Server (NTRS)

Halthore, Rangasayi N.; Allen, J. E., Jr.; Decola, Philip L.

1994-01-01

High resolution spectra of Jupiter in the 3.3 micrometer region have so far failed to reveal either the continuum or the line emissions that can be unambiguously attributed to the nu(sub 3) band of methane (Drossart et al. 1993; Kim et al. 1991). Nu(sub 3) line intensities predicted with the help of two simple non-Local Thermodynamic Equilibrium (LTE) models -- a two-level model and a three-level model, using experimentally determined relaxation coefficients, are shown to be one to three orders of magnitude respectively below the 3-sigma noise level of these observations. Predicted nu(sub 4) emission intensities are consistent with observed values. If the methane mixing ratio below the homopause is assumed as 2 x 10(exp -3), a value of about 300 K is derived as an upper limit to the temperature of the high stratosphere at microbar levels.

Stabilizing effect of cannibalism in a two stages population model.

PubMed

Rault, Jonathan; Benoît, Eric; Gouzé, Jean-Luc

2013-03-01

In this paper we build a prey-predator model with discrete weight structure for the predator. This model will conserve the number of individuals and the biomass and both growth and reproduction of the predator will depend on the food ingested. Moreover the model allows cannibalism which means that the predator can eat the prey but also other predators. We will focus on a simple version with two weight classes or stage (larvae and adults) and present some general mathematical results. In the last part, we will assume that the dynamics of the prey is fast compared to the predator's one to go further in the results and eventually conclude that under some conditions, cannibalism can stabilize the system: more precisely, an unstable equilibrium without cannibalism will become almost globally stable with some cannibalism. Some numerical simulations are done to illustrate this result.

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.

Low Mach Number Modeling of Convection in Helium Shells on Sub-Chandrasekhar White Dwarfs. II. Bulk Properties of Simple Models

DOE PAGES

Jacobs, A. M.; Zingale, M.; Nonaka, A.; ...

2016-08-10

The dynamics of helium shell convection driven by nuclear burning establish the conditions for runaway in the sub-Chandrasekhar-mass, double-detonation model for SNe Ia, as well as for a variety of other explosive phenomena. In this paper, we explore these convection dynamics for a range of white dwarf core and helium shell masses in three dimensions using the low Mach number hydrodynamics code MAESTRO. We present calculations of the bulk properties of this evolution, including time-series evolution of global diagnostics, lateral averages of the 3D state, and the global 3D state. We find a variety of outcomes, including quasi-equilibrium, localized runaway,more » and convective runaway. Finally, our results suggest that the double-detonation progenitor model is promising and that 3D dynamic convection plays a key role.« less

Stability analysis of the Euler discretization for SIR epidemic model

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

Suryanto, Agus

2014-06-19

In this paper we consider a discrete SIR epidemic model obtained by the Euler method. For that discrete model, existence of disease free equilibrium and endemic equilibrium is established. Sufficient conditions on the local asymptotical stability of both disease free equilibrium and endemic equilibrium are also derived. It is found that the local asymptotical stability of the existing equilibrium is achieved only for a small time step size h. If h is further increased and passes the critical value, then both equilibriums will lose their stability. Our numerical simulations show that a complex dynamical behavior such as bifurcation or chaosmore » phenomenon will appear for relatively large h. Both analytical and numerical results show that the discrete SIR model has a richer dynamical behavior than its continuous counterpart.« less

Modular rate laws for enzymatic reactions: thermodynamics, elasticities and implementation.

PubMed

Liebermeister, Wolfram; Uhlendorf, Jannis; Klipp, Edda

2010-06-15

Standard rate laws are a key requisite for systematically turning metabolic networks into kinetic models. They should provide simple, general and biochemically plausible formulae for reaction velocities and reaction elasticities. At the same time, they need to respect thermodynamic relations between the kinetic constants and the metabolic fluxes and concentrations. We present a family of reversible rate laws for reactions with arbitrary stoichiometries and various types of regulation, including mass-action, Michaelis-Menten and uni-uni reversible Hill kinetics as special cases. With a thermodynamically safe parameterization of these rate laws, parameter sets obtained by model fitting, sampling or optimization are guaranteed to lead to consistent chemical equilibrium states. A reformulation using saturation values yields simple formulae for rates and elasticities, which can be easily adjusted to the given stationary flux distributions. Furthermore, this formulation highlights the role of chemical potential differences as thermodynamic driving forces. We compare the modular rate laws to the thermodynamic-kinetic modelling formalism and discuss a simplified rate law in which the reaction rate directly depends on the reaction affinity. For automatic handling of modular rate laws, we propose a standard syntax and semantic annotations for the Systems Biology Markup Language. An online tool for inserting the rate laws into SBML models is freely available at www.semanticsbml.org. Supplementary data are available at Bioinformatics online.

A forecast for extinction debt in the presence of speciation.

PubMed

Sgardeli, Vasiliki; Iwasa, Yoh; Varvoglis, Harry; Halley, John M

2017-02-21

Predicting biodiversity relaxation following a disturbance is of great importance to conservation biology. Recently-developed models of stochastic community assembly allow us to predict the evolution of communities on the basis of mechanistic processes at the level of individuals. The neutral model of biodiversity, in particular, has provided closed-form solutions for the relaxation of biodiversity in isolated communities (no immigration or speciation). Here, we extend these results by deriving a relaxation curve for a neutral community in which new species are introduced through the mechanism of random fission speciation (RFS). The solution provides simple closed-form expressions for the equilibrium species richness, the relaxation time and the species-individual curve, which are good approximation to the more complicated formulas existing for the same model. The derivation of the relaxation curve is based on the assumption of a broken-stick species-abundance distribution (SAD) as an initial community configuration; yet for commonly observed SADs, the maximum deviation from the curve does not exceed 10%. Importantly, the solution confirms theoretical results and observations showing that the relaxation time increases with community size and thus habitat area. Such simple and analytically tractable models can help crystallize our ideas on the leading factors affecting biodiversity loss. Copyright © 2016 Elsevier Ltd. All rights reserved.

Model averaging in linkage analysis.

PubMed

Matthysse, Steven

2006-06-05

Methods for genetic linkage analysis are traditionally divided into "model-dependent" and "model-independent," but there may be a useful place for an intermediate class, in which a broad range of possible models is considered as a parametric family. It is possible to average over model space with an empirical Bayes prior that weights models according to their goodness of fit to epidemiologic data, such as the frequency of the disease in the population and in first-degree relatives (and correlations with other traits in the pleiotropic case). For averaging over high-dimensional spaces, Markov chain Monte Carlo (MCMC) has great appeal, but it has a near-fatal flaw: it is not possible, in most cases, to provide rigorous sufficient conditions to permit the user safely to conclude that the chain has converged. A way of overcoming the convergence problem, if not of solving it, rests on a simple application of the principle of detailed balance. If the starting point of the chain has the equilibrium distribution, so will every subsequent point. The first point is chosen according to the target distribution by rejection sampling, and subsequent points by an MCMC process that has the target distribution as its equilibrium distribution. Model averaging with an empirical Bayes prior requires rapid estimation of likelihoods at many points in parameter space. Symbolic polynomials are constructed before the random walk over parameter space begins, to make the actual likelihood computations at each step of the random walk very fast. Power analysis in an illustrative case is described. (c) 2006 Wiley-Liss, Inc.

A simple model for solvation in mixed solvents. Applications to the stabilization and destabilization of macromolecular structures.

PubMed

Schellman, J A

1990-08-31

The properties of a simple model for solvation in mixed solvents are explored in this paper. The model is based on the supposition that solvent replacement is a simple one-for-one substitution reaction at macromolecular sites which are independent of one another. This leads to a new form for the binding polynomial in which all terms are associated with ligand interchange rather than ligand addition. The principal solvent acts as one of the ligands. Thermodynamic analysis then shows that thermodynamic binding (i.e., selective interaction) depends on the properties of K'-1, whereas stoichiometric binding (site occupation) depends on K'. K' is a 'practical' interchange equilibrium constant given by (f3/f1)K, where K is the true equilibrium constant for the interchange of components 3 and 1 on the site and f3 and f4 denote their respective activity coefficients on the mole fraction scale. Values of K' less than unity lead to negative selective interaction. It is selective interaction and not occupation number which determines the thermodynamic effects of solvation. When K' greater than 100 on the mole fraction scale or K' greater than 2 on the molality scale (in water), the differences between stoichiometric binding and selective interaction become less than 1%. The theory of this paper is therefore necessary only for very weak binding constants. When K'-1 is small, large concentrations of the added solvent component are required to produce a thermodynamic effect. Under these circumstances the isotherms for the selective interaction and for the excess (or transfer) free energy are strongly dependent on the behavior of the activity coefficients of both solvent components. Two classes of behavior are described depending on whether the components display positive or negative deviations from Raoult's law. Examples which are discussed are aqueous solutions of urea and guanidinium chloride for positive deviations and of sucrose and glucose for negative deviations. Examination of the few studies which have been reported in the literature shows that most of the qualitative features of the stabilization of proteins by sugars and their destabilization by urea and guanidinium chloride are faithfully represented with the model. This includes maxima in the free energy of stabilization and destabilization, decreased and zero selective interaction at high concentrations, etc. These phenomena had no prior explanation. Deficiencies in the model as a representation of solvation in aqueous solution are discussed in the appendix.

What Is a Simple Liquid?

NASA Astrophysics Data System (ADS)

Ingebrigtsen, Trond S.; Schrøder, Thomas B.; Dyre, Jeppe C.

2012-01-01

This paper is an attempt to identify the real essence of simplicity of liquids in John Locke’s understanding of the term. Simple liquids are traditionally defined as many-body systems of classical particles interacting via radially symmetric pair potentials. We suggest that a simple liquid should be defined instead by the property of having strong correlations between virial and potential-energy equilibrium fluctuations in the NVT ensemble. There is considerable overlap between the two definitions, but also some notable differences. For instance, in the new definition simplicity is not a direct property of the intermolecular potential because a liquid is usually only strongly correlating in part of its phase diagram. Moreover, not all simple liquids are atomic (i.e., with radially symmetric pair potentials) and not all atomic liquids are simple. The main part of the paper motivates the new definition of liquid simplicity by presenting evidence that a liquid is strongly correlating if and only if its intermolecular interactions may be ignored beyond the first coordination shell (FCS). This is demonstrated by NVT simulations of the structure and dynamics of several atomic and three molecular model liquids with a shifted-forces cutoff placed at the first minimum of the radial distribution function. The liquids studied are inverse power-law systems (r-n pair potentials with n=18,6,4), Lennard-Jones (LJ) models (the standard LJ model, two generalized Kob-Andersen binary LJ mixtures, and the Wahnstrom binary LJ mixture), the Buckingham model, the Dzugutov model, the LJ Gaussian model, the Gaussian core model, the Hansen-McDonald molten salt model, the Lewis-Wahnstrom ortho-terphenyl model, the asymmetric dumbbell model, and the single-point charge water model. The final part of the paper summarizes properties of strongly correlating liquids, emphasizing that these are simpler than liquids in general. Simple liquids, as defined here, may be characterized in three quite different ways: (1) chemically by the fact that the liquid’s properties are fully determined by interactions from the molecules within the FCS, (2) physically by the fact that there are isomorphs in the phase diagram, i.e., curves along which several properties like excess entropy, structure, and dynamics, are invariant in reduced units, and (3) mathematically by the fact that throughout the phase diagram the reduced-coordinate constant-potential-energy hypersurfaces define a one-parameter family of compact Riemannian manifolds. No proof is given that the chemical characterization follows from the strong correlation property, but we show that this FCS characterization is consistent with the existence of isomorphs in strongly correlating liquids’ phase diagram. Finally, we note that the FCS characterization of simple liquids calls into question the physical basis of standard perturbation theory, according to which the repulsive and attractive forces play fundamentally different roles for the physics of liquids.

The Second Law and Quantum Physics

NASA Astrophysics Data System (ADS)

Bennett, Charles H.

2008-08-01

In this talk, I discuss the mystery of the second law and its relation to quantum information. There are many explanations of the second law, mostly satisfactory and not mutually exclusive. Here, I advocate quantum mechanics and quantum information as something that, through entanglement, helps resolve the paradox or the puzzle of the origin of the second law. I will discuss the interpretation called quantum Darwinism and how it helps explain why our world seems so classical, and what it has to say about the permanence or transience of information. And I will discuss a simple model illustrating why systems away from thermal equilibrium tend to be more complicated.

Animal spirits, competitive markets, and endogenous growth

NASA Astrophysics Data System (ADS)

Miyazaki, Kenji

2013-10-01

This paper uses a simple model with an endogenous discount rate and linear technology to investigate whether a competitive equilibrium has a higher balanced growth path (BGP) than the social planning solution and whether the BGP is determinate or indeterminate. The implications are as follows. To start with, people with an instinct to compare themselves with others possess an endogenous discount rate. In turn, this instinct affects the economic growth rate in a competitive market economy. The competitive market economy also sometimes achieves higher economic growth than a social planning economy. However, the outcomes of market economy occasionally fluctuate because of the presence of the self-fulfilling prophecy or animal spirits.

The future of the nurse shortage: will wage increases close the gap?

PubMed

Spetz, Joanne; Given, Ruth

2003-01-01

In recent years the U.S. media have been reporting a shortage of registered nurses (RNs). In theory, labor-market shortages are self-correcting; wage increases will bring labor markets into equilibrium, and policy intervention is not necessary. In this paper we develop a simple forecasting model and ask the question: How high must RN wages rise in the future to end the RN shortage? We find that inflation-adjusted wages must increase 3.2-3.8 percent per year between 2002 and 2016, with wages cumulatively rising up to 69 percent, to end the shortage. Total RN expenditures would more than double by 2016.

Evidence of a Critical Phase Transition in Purely Temporal Dynamics with Long-Delayed Feedback

NASA Astrophysics Data System (ADS)

Faggian, Marco; Ginelli, Francesco; Marino, Francesco; Giacomelli, Giovanni

2018-04-01

Experimental evidence of an absorbing phase transition, so far associated with spatiotemporal dynamics, is provided in a purely temporal optical system. A bistable semiconductor laser, with long-delayed optoelectronic feedback and multiplicative noise, shows the peculiar features of a critical phenomenon belonging to the directed percolation universality class. The numerical study of a simple, effective model provides accurate estimates of the transition critical exponents, in agreement with both theory and our experiment. This result pushes forward a hard equivalence of nontrivial stochastic, long-delayed systems with spatiotemporal ones and opens a new avenue for studying out-of-equilibrium universality classes in purely temporal dynamics.

Piezothermal effect in a spinning gas

DOE PAGES

Geyko, V. I.; Fisch, N. J.

2016-10-13

A spinning gas, heated adiabatically through axial compression, is known to exhibit a rotation-dependent heat capacity. However, as equilibrium is approached, an effect is identified here wherein the temperature does not grow homogeneously in the radial direction, but develops a temperature differential with the hottest region on axis, at the maximum of the centrifugal potential energy. This phenomenon, which we call a piezothermal effect, is shown to grow bilinearly with the compression rate and the amplitude of the potential. As a result, numerical simulations confirm a simple model of this effect, which can be generalized to other forms of potentialmore » energy and methods of heating.« less

Universal Features of Metastable State Energies in Cellular Matter

NASA Astrophysics Data System (ADS)

Kim, Sangwoo; Wang, Yiliang; Hilgenfeldt, Sascha

2018-06-01

Mechanical equilibrium states of cellular matter are overwhelmingly metastable and separated from each other by topology changes. Using theory and simulations, it is shown that for a wide class of energy functionals in 2D, including those describing tissue cell layers, local energy differences between neighboring metastable states as well as global energy differences between initial states and ground states are governed by simple, universal relations. Knowledge of instantaneous length of an edge undergoing a T 1 transition is sufficient to predict local energy changes, while the initial edge length distribution yields a successful prediction for the global energy difference. An analytical understanding of the model parameters is provided.

Codecaying Dark Matter.

PubMed

Dror, Jeff Asaf; Kuflik, Eric; Ng, Wee Hao

2016-11-18

We propose a new mechanism for thermal dark matter freeze-out, called codecaying dark matter. Multicomponent dark sectors with degenerate particles and out-of-equilibrium decays can codecay to obtain the observed relic density. The dark matter density is exponentially depleted through the decay of nearly degenerate particles rather than from Boltzmann suppression. The relic abundance is set by the dark matter annihilation cross section, which is predicted to be boosted, and the decay rate of the dark sector particles. The mechanism is viable in a broad range of dark matter parameter space, with a robust prediction of an enhanced indirect detection signal. Finally, we present a simple model that realizes codecaying dark matter.

The solubility of hydrogen in rhodium, ruthenium, iridium and nickel.

NASA Technical Reports Server (NTRS)

Mclellan, R. B.; Oates, W. A.

1973-01-01

The temperature variation of the solubility of hydrogen in rhodium, ruthenium, iridium, and nickel in equilibrium with H2 gas at 1 atm pressure has been measured by a technique involving saturating the solvent metal with hydrogen, quenching, and analyzing in resultant solid solutions. The solubilities determined are small (atom fraction of H is in the range from 0.0005 to 0.00001, and the results are consistent with the simple quasi-regular model for dilute interstitial solid solutions. The relative partial enthalpy and excess entropy of the dissolved hydrogen atoms have been calculated from the solubility data and compared with well-known correlations between these quantities.

Ballistic and diffusive dynamics in a two-dimensional ideal gas of macroscopic chaotic Faraday waves.

PubMed

Welch, Kyle J; Hastings-Hauss, Isaac; Parthasarathy, Raghuveer; Corwin, Eric I

2014-04-01

We have constructed a macroscopic driven system of chaotic Faraday waves whose statistical mechanics, we find, are surprisingly simple, mimicking those of a thermal gas. We use real-time tracking of a single floating probe, energy equipartition, and the Stokes-Einstein relation to define and measure a pseudotemperature and diffusion constant and then self-consistently determine a coefficient of viscous friction for a test particle in this pseudothermal gas. Because of its simplicity, this system can serve as a model for direct experimental investigation of nonequilibrium statistical mechanics, much as the ideal gas epitomizes equilibrium statistical mechanics.

Active sieving across driven nanopores for tunable selectivity

NASA Astrophysics Data System (ADS)

Marbach, Sophie; Bocquet, Lydéric

2017-10-01

Molecular separation traditionally relies on sieving processes across passive nanoporous membranes. Here we explore theoretically the concept of non-equilibrium active sieving. We investigate a simple model for an active noisy nanopore, where gating—in terms of size or charge—is externally driven at a tunable frequency. Our analytical and numerical results unveil a rich sieving diagram in terms of the forced gating frequency. Unexpectedly, the separation ability is strongly increased as compared to its passive (zero frequency) counterpart. It also points to the possibility of tuning dynamically the osmotic pressure. Active separation outperforms passive sieving and represents a promising avenue for advanced filtration.

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

Rasouli, C.; Abbasi Davani, F.; Rokrok, B.

Plasma confinement using external magnetic field is one of the successful ways leading to the controlled nuclear fusion. Development and validation of the solution process for plasma equilibrium in the experimental toroidal fusion devices is the main subject of this work. Solution of the nonlinear 2D stationary problem as posed by the Grad-Shafranov equation gives quantitative information about plasma equilibrium inside the vacuum chamber of hot fusion devices. This study suggests solving plasma equilibrium equation which is essential in toroidal nuclear fusion devices, using a mesh-free method in a condition that the plasma boundary is unknown. The Grad-Shafranov equation hasmore » been solved numerically by the point interpolation collocation mesh-free method. Important features of this approach include truly mesh free, simple mathematical relationships between points and acceptable precision in comparison with the parametric results. The calculation process has been done by using the regular and irregular nodal distribution and support domains with different points. The relative error between numerical and analytical solution is discussed for several test examples such as small size Damavand tokamak, ITER-like equilibrium, NSTX-like equilibrium, and typical Spheromak.« less

Description of the General Equilibrium Model of Ecosystem Services (GEMES)

Treesearch

Travis Warziniack; David Finnoff; Jenny Apriesnig

2017-01-01

This paper serves as documentation for the General Equilibrium Model of Ecosystem Services (GEMES). GEMES is a regional computable general equilibrium model that is composed of values derived from natural capital and ecosystem services. It models households, producing sectors, and governments, linked to one another through commodity and factor markets. GEMES was...

Hybrid Rocket Performance Prediction with Coupling Method of CFD and Thermal Conduction Calculation

NASA Astrophysics Data System (ADS)

Funami, Yuki; Shimada, Toru

The final purpose of this study is to develop a design tool for hybrid rocket engines. This tool is a computer code which will be used in order to investigate rocket performance characteristics and unsteady phenomena lasting through the burning time, such as fuel regression or combustion oscillation. When phenomena inside a combustion chamber, namely boundary layer combustion, are described, it is difficult to use rigorous models for this target. It is because calculation cost may be too expensive. Therefore simple models are required for this calculation. In this study, quasi-one-dimensional compressible Euler equations for flowfields inside a chamber and the equation for thermal conduction inside a solid fuel are numerically solved. The energy balance equation at the solid fuel surface is solved to estimate fuel regression rate. Heat feedback model is Karabeyoglu's model dependent on total mass flux. Combustion model is global single step reaction model for 4 chemical species or chemical equilibrium model for 9 chemical species. As a first step, steady-state solutions are reported.

Development of hybrid computer plasma models for different pressure regimes

NASA Astrophysics Data System (ADS)

Hromadka, Jakub; Ibehej, Tomas; Hrach, Rudolf

2016-09-01

With increased performance of contemporary computers during last decades numerical simulations became a very powerful tool applicable also in plasma physics research. Plasma is generally an ensemble of mutually interacting particles that is out of the thermodynamic equilibrium and for this reason fluid computer plasma models give results with only limited accuracy. On the other hand, much more precise particle models are often limited only on 2D problems because of their huge demands on the computer resources. Our contribution is devoted to hybrid modelling techniques that combine advantages of both modelling techniques mentioned above, particularly to their so-called iterative version. The study is focused on mutual relations between fluid and particle models that are demonstrated on the calculations of sheath structures of low temperature argon plasma near a cylindrical Langmuir probe for medium and higher pressures. Results of a simple iterative hybrid plasma computer model are also given. The authors acknowledge the support of the Grant Agency of Charles University in Prague (project 220215).

Simultaneous Laser-induced Fluorescence of Nitric Oxide and Atomic Oxygen in the Hypersonic Materials Environment Test System Arcjet Facility

NASA Technical Reports Server (NTRS)

Johansen, Craig; Lincoln, Daniel; Bathel, Brett; Inman, Jennifer; Danehy, Paul

2014-01-01

Simultaneous nitric oxide (NO) and atomic oxygen (O) laser induced fluorescence (LIF) experiments were performed in the Hypersonic Materials Environmental Test System (HYMETS) facility at the NASA Langley Research Center. The data serves as an experimental database for validation for chemical and thermal nonequilibrium models used in hypersonic flows. Measurements were taken over a wide range of stagnation enthalpies (6.7 - 18.5 MJ/kg) using an Earth atmosphere simulant with a composition of 75% N2, 20% O2, and 5% Ar (by volume). These are the first simultaneous measurements of NO and O LIF to be reported in literature for the HYMETS facility. The maximum O LIF mean signal intensity was observed at a stagnation enthalpy of approximately 12 MJ/kg while the maximum NO LIF mean signal intensity was observed at a stagnation enthalpy of 6.7 MJ/kg. Experimental results were compared to simple fluorescence model that assumes equilibrium conditions in the plenum and frozen chemistry in the isentropic nozzle expansion (Mach 5). The equilibrium calculations were performed using CANTERA v2.1.1 with 16 species. The fluorescence model captured the correlation in mean O and NO LIF signal intensities over the entire range of stagnation enthalpies tested. Very weak correlations between single-shot O and NO LIF intensities were observed in the experiments at all of the stagnation enthalpy conditions.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures.

PubMed

Haxhimali, Tomorr; Rudd, Robert E; Cabot, William H; Graziani, Frank R

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 10^{25} ions/cc. The motion of 30,000-120,000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Shear viscosity for dense plasmas by equilibrium molecular dynamics in asymmetric Yukawa ionic mixtures

NASA Astrophysics Data System (ADS)

Haxhimali, Tomorr; Rudd, Robert E.; Cabot, William H.; Graziani, Frank R.

2015-11-01

We present molecular dynamics (MD) calculations of shear viscosity for asymmetric mixed plasma for thermodynamic conditions relevant to astrophysical and inertial confinement fusion plasmas. Specifically, we consider mixtures of deuterium and argon at temperatures of 100-500 eV and a number density of 1025 ions/cc. The motion of 30 000-120 000 ions is simulated in which the ions interact via the Yukawa (screened Coulomb) potential. The electric field of the electrons is included in this effective interaction; the electrons are not simulated explicitly. Shear viscosity is calculated using the Green-Kubo approach with an integral of the shear stress autocorrelation function, a quantity calculated in the equilibrium MD simulations. We systematically study different mixtures through a series of simulations with increasing fraction of the minority high-Z element (Ar) in the D-Ar plasma mixture. In the more weakly coupled plasmas, at 500 eV and low Ar fractions, results from MD compare very well with Chapman-Enskog kinetic results. In the more strongly coupled plasmas, the kinetic theory does not agree well with the MD results. We develop a simple model that interpolates between classical kinetic theories at weak coupling and the Murillo Yukawa viscosity model at higher coupling. This hybrid kinetics-MD viscosity model agrees well with the MD results over the conditions simulated, ranging from moderately weakly coupled to moderately strongly coupled asymmetric plasma mixtures.

Multi-component sorption of Pb(II), Cu(II) and Zn(II) onto low-cost mineral adsorbent.

PubMed

Prasad, Murari; Xu, Huan-yan; Saxena, Sona

2008-06-15

Multi-component sorption studies were carried out for attenuation of divalent heavy metal cations (Pb2+, Cu2+ and Zn2+) by a low-cost mineral adsorbent from the aqueous solution. Kinetic and equilibrium batch-type sorption experiments were conducted under variable conditions for multi-component using low-grade (<12%P2O5) phosphate rock. Percentage of multiple heavy metal species removal increases with decreasing initial metals concentration and particle size. The equilibrium data were well described to a lesser extent by Freundlich model but Langmuir model seemed to be more appropriate with the fixation capacity obtained at room temperature for Pb2+, Cu2+ and Zn2+ was 227.2, 769.2 and 666.6 micromol g(-1), respectively. Two simple kinetic models were tested to investigate the adsorption mechanism. Rate constants have been found nearly constant at all metal concentrations for first order. The comparison of adsorption capacity of low-grade phosphate rock decreases in multi-component system as compared to single component due to ionic interactions. X-ray powder diffraction (XRPD) technique was used to ascertain the formation of new metal phases followed by surface complexation. Used adsorbents have been converted into a value added product by utilizing innovative Zero-waste concept to solve the used adsorbents disposal problem and thus protecting the environment.

Equilibrium, stability, and orbital evolution of close binary systems

NASA Technical Reports Server (NTRS)

Lai, Dong; Rasio, Frederic A.; Shapiro, Stuart L.

1994-01-01

We present a new analytic study of the equilibrium and stability properties of close binary systems containing polytropic components. Our method is based on the use of ellipsoidal trial functions in an energy variational principle. We consider both synchronized and nonsynchronized systems, constructing the compressible generalizations of the classical Darwin and Darwin-Riemann configurations. Our method can be applied to a wide variety of binary models where the stellar masses, radii, spins, entropies, and polytropic indices are all allowed to vary over wide ranges and independently for each component. We find that both secular and dynamical instabilities can develop before a Roche limit or contact is reached along a sequence of models with decreasing binary separation. High incompressibility always makes a given binary system more susceptible to these instabilities, but the dependence on the mass ratio is more complicated. As simple applications, we construct models of double degenerate systems and of low-mass main-sequence star binaries. We also discuss the orbital evoltuion of close binary systems under the combined influence of fluid viscosity and secular angular momentum losses from processes like gravitational radiation. We show that the existence of global fluid instabilities can have a profound effect on the terminal evolution of coalescing binaries. The validity of our analytic solutions is examined by means of detailed comparisons with the results of recent numerical fluid calculations in three dimensions.

On the role of fluctuations in the modeling of complex systems.

NASA Astrophysics Data System (ADS)

Droz, Michel; Pekalski, Andrzej

2016-09-01

The study of models is ubiquitous in sciences like physics, chemistry, ecology, biology or sociology. Models are used to explain experimental facts or to make new predictions. For any system, one can distinguish several levels of description. In the simplest mean-field like description the dynamics is described in terms of spatially averaged quantities while in a microscopic approach local properties are taken into account and local fluctuations for the relevant variables are present. The properties predicted by these two different approaches may be drastically different. In a large body of research literature concerning complex systems this problem is often overlooked and simple mean-field like approximation are used without asking the question of the robustness of the corresponding predictions. The goal of this paper is twofold, first to illustrate the importance of the fluctuations in a self-contained and pedagogical way, by revisiting two different classes of problems where thorough investigations have been conducted (equilibrium and non-equilibrium statistical physics). Second, we present our original research on the dynamics of population of annual plants which are competing among themselves for just one resource (water) through a stochastic dynamics. Depending on the observable considered, the mean-field like and microscopic approaches agree or totally disagree. There is not a general criterion allowing to decide a priori when the two approaches will agree.

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.

Equilibrium and kinetic models for colloid release under transient solution chemistry conditions

USDA-ARS?s Scientific Manuscript database

We present continuum models to describe colloid release in the subsurface during transient physicochemical conditions. Our modeling approach relates the amount of colloid release to changes in the fraction of the solid surface area that contributes to retention. Equilibrium, kinetic, equilibrium and...

NON-EQUILIBRIUM HELIUM IONIZATION IN AN MHD SIMULATION OF THE SOLAR ATMOSPHERE

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

Golding, Thomas Peter; Carlsson, Mats; Leenaarts, Jorrit, E-mail: thomas.golding@astro.uio.no, E-mail: mats.carlsson@astro.uio.no, E-mail: jorrit.leenaarts@astro.su.se

The ionization state of the gas in the dynamic solar chromosphere can depart strongly from the instantaneous statistical equilibrium commonly assumed in numerical modeling. We improve on earlier simulations of the solar atmosphere that only included non-equilibrium hydrogen ionization by performing a 2D radiation-magnetohydrodynamics simulation featuring non-equilibrium ionization of both hydrogen and helium. The simulation includes the effect of hydrogen Lyα and the EUV radiation from the corona on the ionization and heating of the atmosphere. Details on code implementation are given. We obtain helium ion fractions that are far from their equilibrium values. Comparison with models with local thermodynamicmore » equilibrium (LTE) ionization shows that non-equilibrium helium ionization leads to higher temperatures in wavefronts and lower temperatures in the gas between shocks. Assuming LTE ionization results in a thermostat-like behavior with matter accumulating around the temperatures where the LTE ionization fractions change rapidly. Comparison of DEM curves computed from our models shows that non-equilibrium ionization leads to more radiating material in the temperature range 11–18 kK, compared to models with LTE helium ionization. We conclude that non-equilibrium helium ionization is important for the dynamics and thermal structure of the upper chromosphere and transition region. It might also help resolve the problem that intensities of chromospheric lines computed from current models are smaller than those observed.« less

Precipitation growth in convective clouds. [hail

NASA Technical Reports Server (NTRS)

Srivastava, R. C.

1981-01-01

Analytical solutions to the equations of both the growth and motion of hailstones in updrafts and of cloud water contents which vary linearly with height were used to investigate hail growth in a model cloud. A strong correlation was found between the hail embyro starting position and its trajectory and final size. A simple model of the evolution of particle size distribution by coalescence and spontaneous and binary disintegrations was formulated. Solutions for the mean mass of the distribution and the equilibrium size distribution were obtained for the case of constant collection kernel and disintegration parameters. Azimuthal scans of Doppler velocity at a number of elevation angles were used to calculate high resolution vertical profiles of particle speed and horizontal divergence (the vertical air velocity) in a region of widespread precipitation trailing a mid-latitude squall line.

A New Wet Deposition Module in SILAM Chemical Transport Model

NASA Astrophysics Data System (ADS)

Kouznetsov, R.; Sofiev, M.

2013-12-01

The System for Integrated modeLling of Atmopsheric coMposition SILAM (http://silam.fmi.fi/) is a CTM model of FMI air-quality research unit. SILAM is used for research, operational and emergency-response assessments and forecasting of the atmospheric composition within the scope of European and Finnish national projects. Characteristic scales of the SILAM applications vary from -mesoscale (grid spacing 1 km) up to the globe with characteristic resolution of 1 degree. Till recently, a simple approach based on scavenging coefficients and their species-dependent scaling was used in SILAM. Due to the lack of information on the vertical structure of precipitation in older meteorological datasets, it was prescribed. The new scheme uses a mechanistic description of the scavenging process and utilizes the vertical profiles of cloud water content. A simple model for dissociation of H2SO3 accounts for saturation of SO2 scavenging. As the vertical profiles of precipitation rates are rarely available from meteorological models, they are reconstructed from the profiles of cloud water and surface precipitation fields. The rain/snow increment in a 3D model grid cell is taken as a fraction of surface precipitation intensity equal to the cell's fraction of total cloud water column. The phase of precipitation (liquid/solid) is a function of air temperature. The fall speed is derived from the size of water drops given by a function of rain/snow intensity. In-cloud scavenging is considered as an equilibrium process: . the concentrations in cloud water are assumed to be in equilibrium with ambient air. The sub-cloud scavenging is driven by the precipitation that comes from above the cell. The scavenging by a single droplet is considered as a two-way equilibration process of in-water and in-air concentrations, controlled by the hydrometeors size, cross-section and a time the droplet falls through a cell, effective solubility and amount of already dissolved pollutant. The solubility for most species is given by their effective Henry factors as functions of temperature. An exception is SO2 since the in-water amount of [S(IV)] is not a linear function of SO2 partial pressure in the air. The effective Henry factor for SO2 is then calculated from a dissociation equation after all other species in a cell are processed and their in-water concentrations are known. The new scheme results in substantially more realistic vertical patterns for scavenging. The consideration of equilibration rather than one-way scavenging allows modelling the vertical redistribution of pollutants by precipitation. The scheme provides a simple and well-grounded means to account for saturation of scavenging for SO2.

Strategies and Rubrics for Teaching Complex Systems Theory to Novices (Invited)

NASA Astrophysics Data System (ADS)

Fichter, L. S.

2010-12-01

Bifurcation. Self-similarity. Fractal. Sensitive dependent. Agents. Self-organized criticality. Avalanche behavior. Power laws. Strange attractors. Emergence. The language of complexity is fundamentally different from the language of equilibrium. If students do not know these phenomena, and what they tell us about the pulse of dynamic systems, complex systems will be opaque. A complex system is a group of agents. (individual interacting units, like birds in a flock, sand grains in a ripple, or individual friction units along a fault zone), existing far from equilibrium, interacting through positive and negative feedbacks, following simple rules, forming interdependent, dynamic, evolutionary networks. Complex systems produce behaviors that cannot be predicted deductively from knowledge of the behaviors of the individual components themselves; they must be experienced. What complexity theory demonstrates is that, by following simple rules, all the agents end up coordinating their behavior—self organizing—so that what emerges is not chaos, but meaningful patterns. How can we introduce Freshman, non-science, general education students to complex systems theories, in 3 to 5 classes; in a way they really get it, and can use the principles to understand real systems? Complex systems theories are not a series of unconnected or disconnected equations or models; they are developed as narratives that makes sense of how all the pieces and properties are interrelated. The principles of complex systems must be taught as deliberately and systematically as the equilibrium principles normally taught; as, say, the systematic training from pre-algebra and geometry to algebra. We have developed a sequence of logically connected narratives (strategies and rubrics) that introduce complex systems principles using models that can be simulated in a computer, in class, in real time. The learning progression has a series of 12 models (e.g. logistic system, bifurcation diagrams, genetic algorithms, etc.) leading to 19 learning outcomes that encompass most of the universality properties that characterize complex systems. They are developed in a specific order to achieve specific ends of understanding. We use these models in various depths and formats in courses ranging from gened courses, to evolutionary systems and environmental systems, to upper level geology courses. Depending on the goals of a course, the learning outcomes can be applied to understanding many other complex systems; e.g. oscillating chemical reactions (reaction-diffusion and activator-inhibitor systems), autocatalytic networks, hysteresis (bistable) systems, networks, and the rise/collapse of complex societies. We use these and other complex systems concepts in various classes to talk about the origin of life, ecosystem organization, game theory, extinction events, and environmental system behaviors. The applications are almost endless. The complete learning progression with models, computer programs, experiments, and learning outcomes is available at: www.jmu.edu/geology/ComplexEvolutionarySystems/

Equilibrium Atmospheric Response to North Atlantic SST Anomalies.

NASA Astrophysics Data System (ADS)

Kushnir, Yochanan; Held, Isaac M.

1996-06-01

The equilibrium general circulation model (GCM) response to sea surface temperature (SST) anomalies in the western North Atlantic region is studied. A coarse resolution GCM, with realistic lower boundary conditions including topography and climatological SST distribution, is integrated in perpetual January and perpetual October modes, distinguished from one another by the strength of the midlatitude westerlies. An SST anomaly with a maximum of 4°C is added to the climatological SST distribution of the model with both positive and negative polarity. These anomaly runs are compared to one another, and to a control integration, to determine the atmospheric response. In all cases warming (cooling) of the midlatitude ocean surface yields a warming (cooling) of the atmosphere over and to the east of the SST anomaly center. The atmospheric temperature change is largest near the surface and decreases upward. Consistent with this simple thermal response, the geopotential height field displays a baroclinic response with a shallow anomalous low somewhat downstream from the warm SST anomaly. The equivalent barotropic, downstream response is weak and not robust. To help interpret the results, the realistic GCM integrations are compared with parallel idealized model runs. The idealized model has full physics and a similar horizontal and vertical resolution, but an all-ocean surface with a single, permanent zonal asymmetry. The idealized and realistic versions of the GCM display compatible response patterns that are qualitatively consistent with stationary, linear, quasigeostrophic theory. However, the idealized model response is stronger and more coherent. The differences between the two model response patterns can be reconciled based on the size of the anomaly, the model treatment of cloud-radiation interaction, and the static stability of the model atmosphere in the vicinity of the SST anomaly. Model results are contrasted with other GCM studies and observations.

Experimental testing of olivine-melt equilibrium models at high temperatures

NASA Astrophysics Data System (ADS)

Krasheninnikov, S. P.; Sobolev, A. V.; Batanova, V. G.; Kargaltsev, A. A.; Borisov, A. A.

2017-08-01

Data are presented on the equilibrium compositions of olivine and melts in the products of 101 experiments performed at 1300-1600°C, atmospheric pressure, and controlled oxygen fugacity by means of new equipment at the Vernadsky Institute. It was shown that the available models of the olivine-melt equilibrium describe with insufficient adequacy the natural systems at temperatures over 1400°C. The most adequate is the model by Ford et al. (1983). However, this model overestimates systematically the equilibrium temperature with underestimating by 20-40°C at 1450-1600°C. These data point to the need for developing a new, improved quantitative model of the olivine-melt equilibrium for high-temperature magnesian melts, as well as to the possibility of these studies on the basis of the equipment presented.

Dynamical Stability and Long-term Evolution of Rotating Stellar Systems

NASA Astrophysics Data System (ADS)

Varri, Anna L.; Vesperini, E.; McMillan, S. L. W.; Bertin, G.

2011-05-01

We present the first results of an extensive survey of N-body simulations designed to investigate the dynamical stability and the long-term evolution of two new families of self-consistent stellar dynamical models, characterized by the presence of internal rotation. The first family extends the well-known King models to the case of axisymmetric systems flattened by solid-body rotation while the second family is characterized by differential rotation. The equilibrium configurations thus obtained can be described in terms of two dimensionless parameters, which measure the concentration and the amount of rotation, respectively. Slowly rotating configurations are found to be dynamically stable and we followed their long-term evolution, in order to evaluate the interplay between collisional relaxation and angular momentum transport. We also studied the stability of rapidly rotating models, which are characterized by the presence of a toroidal core embedded in an otherwise quasi-spherical configuration. In both cases, a description in terms of the radial and global properties, such as the ratio between the ordered kinetic energy and the gravitational energy of the system, is provided. Because the role of angular momentum in the process of cluster formation is only partly understood, we also undertook a preliminary investigation of the violent relaxation of simple systems initially characterized by approximate solid-body rotation. The properties of the final equilibrium configurations thus obtained are compared with those of the above-described family of differentially rotating models.

Evaluation of the individuality of white rot macro fungus for the decolorization of synthetic dye.

PubMed

Pandey, Priyanka; Singh, Ram Praksh; Singh, Kailash Nath; Manisankar, Paramasivam

2013-01-01

A biosorbent was developed by simple dried Agaricus bisporus (SDAB) and effectively used for the biosorption of cationic dyes, Crystal Violet and Brilliant Green. For the evaluation of the biosorbent system, all the batch equilibrium parameters like pH, biomass dose, contact time, and temperature were optimized to determine the decolorization efficiency of the biosorbent. The maximum yields of dye removal were achieved at pH 4.0 for Crystal Violet (CV) and pH 5.0 for Brilliant Green (BG), which are closer to their natural pH also. Equilibrium was established at 60 and 40 min for CV and BG, respectively. Pseudo first-order, pseudo second-order, and intraparticle-diffusion kinetic models were studied at different temperatures. Isotherm models such as Freundlich, Langmuir, and Dubinin-Radushkevich were also studied. Biosorption processes were successfully described by Langmuir isotherm model and the pseudo second-order kinetic model. The biosorption capacity of A. bisporus over CV and BG were found as 21.74 and 12.16 mg gm(-1). Thermodynamic parameters indicated that the CV and BG dye adsorption onto A. bisporus is spontaneous and exothermic in the single and ternary systems. Scanning electron microscopy, X-ray diffraction, and Fourier transform infrared spectroscopy were used for the surface morphology, crystalline structure of biosorbent, and dye-biosorbent interaction, respectively. This analysis of the biosorption data confirmed that these biosorption processes are ecofriendly and economical. Thus, this biomass system may be useful for the removal of contaminating cationic dyes.

Asymmetric public goods game cooperation through pest control.

PubMed

Reeves, T; Ohtsuki, H; Fukui, S

2017-12-21

Cooperation in a public goods game has been studied extensively to find the conditions for sustaining the commons, yet the effect of asymmetry between agents has been explored very little. Here we study a game theoretic model of cooperation for pest control among farmers. In our simple model, each farmer has a paddy of the same size arranged adjacently on a line. A pest outbreak occurs at an abandoned paddy at one end of the line, directly threatening the frontier farmer adjacent to it. Each farmer pays a cost of his or her choice to an agricultural collective, and the total sum held by the collective is used for pest control, with success probability increasing with the sum. Because the farmers' incentives depend on their distance from the pest outbreak, our model is an asymmetric public goods game. We derive each farmer's cost strategy at the Nash equilibrium. We find that asymmetry among farmers leads to a few unexpected outcomes. The individual costs at the equilibrium do not necessarily increase with how much the future is valued but rather show threshold behavior. Moreover, an increase in the number of farmers can sometimes paradoxically undermine pest prevention. A comparison with a symmetric public goods game model reveals that the farmer at the greatest risk pays a disproportionate amount of cost in the asymmetric game, making the use of agricultural lands less sustainable. Copyright © 2017 The Authors. Published by Elsevier Ltd.. All rights reserved.

A novel determination of calcite dissolution kinetics in seawater

NASA Astrophysics Data System (ADS)

Subhas, Adam V.; Rollins, Nick E.; Berelson, William M.; Dong, Sijia; Erez, Jonathan; Adkins, Jess F.

2015-12-01

We present a novel determination of the dissolution kinetics of inorganic calcite in seawater. We dissolved 13 C -labeled calcite in unlabeled seawater, and traced the evolving δ13 C composition of the fluid over time to establish dissolution rates. This method provides sensitive determinations of dissolution rate, which we couple with tight constraints on both seawater saturation state and surface area of the dissolving minerals. We have determined dissolution rates for two different abiotic calcite materials and three different grain sizes. Near-equilibrium dissolution rates are highly nonlinear, and are well normalized by geometric surface area, giving an empirical dissolution rate dependence on saturation state (Ω) of: This result substantiates the non-linear response of calcite dissolution to undersaturation. The bulk dissolution rate constant calculated here is in excellent agreement with those determined in far from equilibrium and dilute solution experiments. Plots of dissolution versus undersaturation indicates the presence of at least two dissolution mechanisms, implying a criticality in the calcite-seawater system. Finally, our new rate determination has implications for modeling of pelagic and seafloor dissolution. Nonlinear dissolution kinetics in a simple 1-D lysocline model indicate a possible transition from kinetic to diffusive control with increasing water depth, and also confirm the importance of respiration-driven dissolution in setting the shape of the calcite lysocline.

Ultrasonic-assisted synthesis of novel nanocomposite of poly(vinyl alcohol) and amino-modified MCM-41: A green adsorbent for Cd(II) removal.

PubMed

Soltani, Roozbeh; Dinari, Mohammad; Mohammadnezhad, Gholamhossein

2018-01-01

Amino-modified MCM-41/poly(vinyl alcohol) nanocomposite (M-MCM-41/PVOH NC) was developed for the adsorption of Cd(II) from aqueous media. M-MCM-41/PVOH NC was prepared through ultrasonic-assisted and simple blending procedure with economical and environmentally friendly polymer. The as-prepared adsorbent was characterized by FT-IR, TEM, FE-SEM and TGA. The contact time, solution pH and initial concentration of Cd(II) were found to affect the adsorption of Cd(II) from aqueous media. Kinetic studies were carried out and pseudo-first-order (PFO), pseudo-second-order (PSO), Elovich, and intra-particle diffusion (IPD) reaction kinetic models were examined. The kinetic results revealed that the adsorption of Cd(II) onto M-MCM-41/PVOH NC followed PSO kinetic model and is a chemical adsorption. The equilibrium adsorption data were evaluated by different isotherms viz. Langmuir, Freundlich, and Dubinin Radushkevich (D-R) equations. The equilibrium data fitted better with the Langmuir isotherm and the maximum adsorption capacity of M-MCM-41/PVOH NC at 298K was calculated to be 46.73mgg -1 for Cd(II) on a typical saturated monomolecular layer with a fixed number of localized adsorption sites. Copyright © 2017 Elsevier B.V. All rights reserved.

Empirical evidence that metabolic theory describes the temperature dependency of within-host parasite dynamics.

PubMed

Kirk, Devin; Jones, Natalie; Peacock, Stephanie; Phillips, Jessica; Molnár, Péter K; Krkošek, Martin; Luijckx, Pepijn

2018-02-01

The complexity of host-parasite interactions makes it difficult to predict how host-parasite systems will respond to climate change. In particular, host and parasite traits such as survival and virulence may have distinct temperature dependencies that must be integrated into models of disease dynamics. Using experimental data from Daphnia magna and a microsporidian parasite, we fitted a mechanistic model of the within-host parasite population dynamics. Model parameters comprising host aging and mortality, as well as parasite growth, virulence, and equilibrium abundance, were specified by relationships arising from the metabolic theory of ecology. The model effectively predicts host survival, parasite growth, and the cost of infection across temperature while using less than half the parameters compared to modeling temperatures discretely. Our results serve as a proof of concept that linking simple metabolic models with a mechanistic host-parasite framework can be used to predict temperature responses of parasite population dynamics at the within-host level.

Empirical evidence that metabolic theory describes the temperature dependency of within-host parasite dynamics

PubMed Central

Jones, Natalie; Peacock, Stephanie; Phillips, Jessica; Molnár, Péter K.; Krkošek, Martin; Luijckx, Pepijn

2018-01-01

The complexity of host–parasite interactions makes it difficult to predict how host–parasite systems will respond to climate change. In particular, host and parasite traits such as survival and virulence may have distinct temperature dependencies that must be integrated into models of disease dynamics. Using experimental data from Daphnia magna and a microsporidian parasite, we fitted a mechanistic model of the within-host parasite population dynamics. Model parameters comprising host aging and mortality, as well as parasite growth, virulence, and equilibrium abundance, were specified by relationships arising from the metabolic theory of ecology. The model effectively predicts host survival, parasite growth, and the cost of infection across temperature while using less than half the parameters compared to modeling temperatures discretely. Our results serve as a proof of concept that linking simple metabolic models with a mechanistic host–parasite framework can be used to predict temperature responses of parasite population dynamics at the within-host level. PMID:29415043

Short-ranged memory model with preferential growth

NASA Astrophysics Data System (ADS)

Schaigorodsky, Ana L.; Perotti, Juan I.; Almeira, Nahuel; Billoni, Orlando V.

2018-02-01

In this work we introduce a variant of the Yule-Simon model for preferential growth by incorporating a finite kernel to model the effects of bounded memory. We characterize the properties of the model combining analytical arguments with extensive numerical simulations. In particular, we analyze the lifetime and popularity distributions by mapping the model dynamics to corresponding Markov chains and branching processes, respectively. These distributions follow power laws with well-defined exponents that are within the range of the empirical data reported in ecologies. Interestingly, by varying the innovation rate, this simple out-of-equilibrium model exhibits many of the characteristics of a continuous phase transition and, around the critical point, it generates time series with power-law popularity, lifetime and interevent time distributions, and nontrivial temporal correlations, such as a bursty dynamics in analogy with the activity of solar flares. Our results suggest that an appropriate balance between innovation and oblivion rates could provide an explanatory framework for many of the properties commonly observed in many complex systems.

Short-ranged memory model with preferential growth.

PubMed

Schaigorodsky, Ana L; Perotti, Juan I; Almeira, Nahuel; Billoni, Orlando V

2018-02-01

In this work we introduce a variant of the Yule-Simon model for preferential growth by incorporating a finite kernel to model the effects of bounded memory. We characterize the properties of the model combining analytical arguments with extensive numerical simulations. In particular, we analyze the lifetime and popularity distributions by mapping the model dynamics to corresponding Markov chains and branching processes, respectively. These distributions follow power laws with well-defined exponents that are within the range of the empirical data reported in ecologies. Interestingly, by varying the innovation rate, this simple out-of-equilibrium model exhibits many of the characteristics of a continuous phase transition and, around the critical point, it generates time series with power-law popularity, lifetime and interevent time distributions, and nontrivial temporal correlations, such as a bursty dynamics in analogy with the activity of solar flares. Our results suggest that an appropriate balance between innovation and oblivion rates could provide an explanatory framework for many of the properties commonly observed in many complex systems.

Accomplishing simple, solubility-based separations of rare earth elements with complexes bearing size-sensitive molecular apertures

PubMed Central

Bogart, Justin A.; Cole, Bren E.; Boreen, Michael A.; Lippincott, Connor A.; Manor, Brian C.; Carroll, Patrick J.; Schelter, Eric J.

2016-01-01

Rare earth (RE) metals are critical components of electronic materials and permanent magnets. Recycling of consumer materials is a promising new source of rare REs. To incentivize recycling, there is a clear need for the development of simple methods for targeted separations of mixtures of RE metal salts. Metal complexes of a tripodal hydroxylaminato ligand, TriNOx3–, featured a size-sensitive aperture formed of its three η2-(N,O) ligand arms. Exposure of cations in the aperture induced a self-associative equilibrium comprising RE(TriNOx)THF and [RE(TriNOx)]2 species. Differences in the equilibrium constants Kdimer for early and late metals enabled simple separations through leaching. Separations were performed on RE1/RE2 mixtures, where RE1 = La–Sm and RE2 = Gd–Lu, with emphasis on Eu/Y separations for potential applications in the recycling of phosphor waste from compact fluorescent light bulbs. Using the leaching method, separations factors approaching 2,000 were obtained for early–late RE combinations. Following solvent optimization, >95% pure samples of Eu were obtained with a 67% recovery for the technologically relevant Eu/Y separation. PMID:27956636

Accomplishing simple, solubility-based separations of rare earth elements with complexes bearing size-sensitive molecular apertures.

PubMed

Bogart, Justin A; Cole, Bren E; Boreen, Michael A; Lippincott, Connor A; Manor, Brian C; Carroll, Patrick J; Schelter, Eric J

2016-12-27

Rare earth (RE) metals are critical components of electronic materials and permanent magnets. Recycling of consumer materials is a promising new source of rare REs. To incentivize recycling, there is a clear need for the development of simple methods for targeted separations of mixtures of RE metal salts. Metal complexes of a tripodal hydroxylaminato ligand, TriNOx 3- , featured a size-sensitive aperture formed of its three η 2 -(N,O) ligand arms. Exposure of cations in the aperture induced a self-associative equilibrium comprising RE(TriNOx)THF and [RE(TriNOx)] 2 species. Differences in the equilibrium constants K dimer for early and late metals enabled simple separations through leaching. Separations were performed on RE1/RE2 mixtures, where RE1 = La-Sm and RE2 = Gd-Lu, with emphasis on Eu/Y separations for potential applications in the recycling of phosphor waste from compact fluorescent light bulbs. Using the leaching method, separations factors approaching 2,000 were obtained for early-late RE combinations. Following solvent optimization, >95% pure samples of Eu were obtained with a 67% recovery for the technologically relevant Eu/Y separation.

Stress-induced curvature engineering in surface-micromachined devices

NASA Astrophysics Data System (ADS)

Aksyuk, Vladimir A.; Pardo, Flavio; Bishop, David J.

1999-03-01

Residual stress and stress gradients play an important role in determining equilibrium shape and behavior of various Si surface-micromachined devices under applied loads. This is particularly true for system having large-area plates and long beams where curvature resulting from stress can lead to significant deviations from stress-free shape. To gain better understanding of these properties, we have measured the equilibrium shapes of various structures built on the MCNC MUMPs using an interferometric profiler. The structures were square plates and long beams composed of various combinations of polysilicon an oxide layers. Some of the structures had additional MUMPs metal layer on top, while on others in-house chromium-gold stacks of varying thickness have been deposited. Temperature dependence of the curvature was measured for some plates. We have used these data in conjunction with simple models to significantly improve the performance of our micromachined devices. While for some structures such as large area reflectors the curvature had to be minimized, it could be advantageously exploited by others, for example vertical actuators for self-assembly.

The melting of stable glasses is governed by nucleation-and-growth dynamics

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

Jack, Robert L.; Berthier, Ludovic

2016-06-28

We discuss the microscopic mechanisms by which low-temperature amorphous states, such as ultrastable glasses, transform into equilibrium fluids, after a sudden temperature increase. Experiments suggest that this process is similar to the melting of crystals, thus differing from the behaviour found in ordinary glasses. We rationalize these observations using the physical idea that the transformation process takes place close to a “hidden” equilibrium first-order phase transition, which is observed in systems of coupled replicas. We illustrate our views using simulation results for a simple two-dimensional plaquette spin model, which is known to exhibit a range of glassy behaviour. Our resultsmore » suggest that nucleation-and-growth dynamics, as found near ordinary first-order transitions, is also the correct theoretical framework to analyse the melting of ultrastable glasses. Our approach provides a unified understanding of multiple experimental observations, such as propagating melting fronts, large kinetic stability ratios, and “giant” dynamic length scales. We also provide a comprehensive discussion of available theoretical pictures proposed in the context of ultrastable glass melting.« less

DESPOTIC - a new software library to Derive the Energetics and SPectra of Optically Thick Interstellar Clouds

NASA Astrophysics Data System (ADS)

Krumholz, Mark R.

2014-01-01

I describe DESPOTIC, a code to Derive the Energetics and SPectra of Optically Thick Interstellar Clouds. DESPOTIC represents such clouds using a one-zone model, and can calculate line luminosities, line cooling rates, and in restricted cases line profiles using an escape probability formalism. It also includes approximate treatments of the dominant heating, cooling and chemical processes for the cold interstellar medium, including cosmic ray and X-ray heating, grain photoelectric heating, heating of the dust by infrared and ultraviolet radiation, thermal cooling of the dust, collisional energy exchange between dust and gas, and a simple network for carbon chemistry. Based on these heating, cooling and chemical rates, DESPOTIC can calculate clouds' equilibrium gas and dust temperatures, equilibrium carbon chemical state and time-dependent thermal and chemical evolution. The software is intended to allow rapid and interactive calculation of clouds' characteristic temperatures, identification of their dominant heating and cooling mechanisms and prediction of their observable spectra across a wide range of interstellar environments. DESPOTIC is implemented as a PYTHON package, and is released under the GNU General Public License.

Understanding Non-Equilibrium Charge Transport and Rectification at Chromophore/Metal Interfaces

NASA Astrophysics Data System (ADS)

Darancet, Pierre

Understanding non-equilibrium charge and energy transport across nanoscale interfaces is central to developing an intuitive picture of fundamental processes in solar energy conversion applications. In this talk, I will discuss our theoretical studies of finite-bias transport at organic/metal interfaces. First, I will show how the finite-bias electronic structure of such systems can be quantitatively described using density functional theory in conjunction with simple models of non-local correlations and bias-induced Stark effects.. Using these methods, I will discuss the conditions of emergence of highly non-linear current-voltage characteristics in bilayers made of prototypical organic materials, and their implications in the context of hole- and electron-blocking layers in organic photovoltaic. In particular, I will show how the use of strongly-hybridized, fullerene-coated metallic surfaces as electrodes is a viable route to maximizing the diodic behavior and electrical functionality of molecular components. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory (Argonne). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357.

Electron Spin Polarization Transfer to ortho-H2 by Interaction of para-H2 with Paramagnetic Species: A Key to a Novel para → ortho Conversion Mechanism.

PubMed

Terenzi, Camilla; Bouguet-Bonnet, Sabine; Canet, Daniel

2015-05-07

We report that at ambient temperature and with 100% enriched para-hydrogen (p-H2) dissolved in organic solvents, paramagnetic spin catalysis of para → ortho hydrogen conversion is accompanied at the onset by a negative ortho-hydrogen (o-H2) proton NMR signal. This novel finding indicates an electron spin polarization transfer, and we show here that this can only occur if the H2 molecule is dissociated upon its transient adsorption by the paramagnetic catalyst. Following desorption, o-H2 is created until the thermodynamic equilibrium is reached. A simple theory confirms that in the presence of a static magnetic field, the hyperfine coupling between unpaired electrons and nuclear spins is responsible for the observed polarization transfer. Owing to the negative electron gyromagnetic ratio, this explains the experimental results and ascertains an as yet unexplored mechanism for para → ortho conversion. Finally, we show that the recovery of o-H2 magnetization toward equilibrium can be simply modeled, leading to the para → ortho conversion rate.

Aberration compensation in a Skew parametric-resonance ionization cooling channel

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

Sy, Amy V.; Derbenev, Yaroslav S.; Morozov, Vasiliy

Skew Parametric-resonance Ionization Cooling (Skew PIC) represents a novel method for focusing of highly divergent particle beams, as in the final 6D cooling stage of a high-luminosity muon collider. In the muon collider concept, the resultant equilibrium transverse emittances from cooling with Skew PIC are an order of magnitude smaller than in conventional ionization cooling. The concept makes use of coupling of the transverse dynamic behavior, and the linear dynamics are well-behaved with good agreement between analytic solutions and simulation results. Compared to the uncoupled system, coupling of the transverse dynamic behavior purports to reduce the number of multipoles requiredmore » for aberration compensation while also avoiding unwanted resonances. Aberration compensation is more complicated in the coupled case, especially in the high-luminosity muon collider application where equilibrium angular spreads in the cooling channel are on the order of 200 mrad. We present recent progress on aberration compensation for control of highly divergent muon beams in the coupled correlated optics channel, and a simple cooling model to test the transverse acceptance of the channel.« less

Mineral lineation produced by 3-D rotation of rigid inclusions in confined viscous simple shear

NASA Astrophysics Data System (ADS)

Marques, Fernando O.

2016-08-01

The solid-state flow of rocks commonly produces a parallel arrangement of elongate minerals with their longest axes coincident with the direction of flow-a mineral lineation. However, this does not conform to Jeffery's theory of the rotation of rigid ellipsoidal inclusions (REIs) in viscous simple shear, because rigid inclusions rotate continuously with applied shear. In 2-dimensional (2-D) flow, the REI's greatest axis (e1) is already in the shear direction; therefore, the problem is to find mechanisms that can prevent the rotation of the REI about one axis, the vorticity axis. In 3-D flow, the problem is to find a mechanism that can make e1 rotate towards the shear direction, and so generate a mineral lineation by rigid rotation about two axes. 3-D analogue and numerical modelling was used to test the effects of confinement on REI rotation and, for narrow channels (shear zone thickness over inclusion's least axis, Wr < 2), the results show that: (1) the rotational behaviour deviates greatly from Jeffery's model; (2) inclusions with aspect ratio Ar (greatest over least principle axis, e1/e3) > 1 can rotate backwards from an initial orientation w e1 parallel to the shear plane, in great contrast to Jeffery's model; (3) back rotation is limited because inclusions reach a stable equilibrium orientation; (4) most importantly and, in contrast to Jeffery's model and to the 2-D simulations, in 3-D, the confined REI gradually rotated about an axis orthogonal to the shear plane towards an orientation with e1 parallel to the shear direction, thus producing a lineation parallel to the shear direction. The modelling results lead to the conclusion that confined simple shear can be responsible for the mineral alignment (lineation) observed in ductile shear zones.

MINTEQA2

EPA Science Inventory

MINTEQA2 is a equilibrium speciation model that can be used to calculate the equilibrium composition of dilute aqueous solutions in the laboratory or in natural aqueous systems. The model is useful for calculating the equilibrium mass distribution among dissolved species, adsorb...

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy C.; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters for an initial thermal non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two codes currently used at Glenn Research Center for Stirling modeling are Fluent and CFD-ACE. The codes porous-media models are equilibrium models, which assume solid matrix and fluid are in thermal equilibrium. This is believed to be a poor assumption for Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, use non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location and time during the cycle. Experimentally based information was used to define: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity was also estimated. Determination of model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Converter (TDC), which uses a random-fiber regenerator matrix. Emphasis is on use of available data to define empirical parameters needed in a thermal non-equilibrium porous media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates.

Electronic Spectra from Molecular Dynamics: A Simple Approach.

DTIC Science & Technology

1983-10-01

82.30.Cr. 33.20K. S2.40.1s The authors provided phototypeset copy for this paper using REFER TlL EON, TOFF On UNIX I ELECTRONIC SPECTRA FROM MOLECULAR...Alamos National Laboratory Los Alamos, NM 87545 I. INTRODUCTION In this paper we show how molecular dynamics can be used in a simple manner to com...could equally use Monte Carlo or explicit integration over coordinates to compute equilibrium electronic absorption bands. How- ever, molecular

The effects of massive graviton on the equilibrium between the black hole and radiation gas in an isolated box

NASA Astrophysics Data System (ADS)

Hu, Ya-Peng; Pan, Feng; Wu, Xin-Meng

2017-09-01

It is well known that the black hole can have temperature and radiate the particles with black body spectrum, i.e. Hawking radiation. Therefore, if the black hole is surrounded by an isolated box, there is a thermal equilibrium between the black hole and radiation gas. A simple case considering the thermal equilibrium between the Schwarzschild black hole and radiation gas in an isolated box has been well investigated previously in detail, i.e. taking the conservation of energy and principle of maximal entropy for the isolated system into account. In this paper, following the above spirit, the effects of massive graviton on the thermal equilibrium will be investigated. For the gravity with massive graviton, we will use the de Rham-Gabadadze-Tolley (dRGT) massive gravity which has been proven to be ghost free. Because the graviton mass depends on two parameters in the dRGT massive gravity, here we just investigate two simple cases related to the two parameters, respectively. Our results show that in the first case the massive graviton can suppress or increase the condensation of black hole in the radiation gas although the T-E diagram is similar as the Schwarzschild black hole case. For the second case, a new T-E diagram has been obtained. Moreover, an interesting and important prediction is that the condensation of black hole just increases from the zero radius of horizon in this case, which is very different from the Schwarzschild black hole case.

Attribution of glacier fluctuations to climate change

NASA Astrophysics Data System (ADS)

Oerlemans, J.

2012-04-01

Glacier retreat is a worlwide phenomenon, which started around the middle of the 19th century. During the period 1800-1850 the number of retreating and advancing glaciers was roughly equal (based on 42 records from different continents). During the period 1850-1900 about 92% of all mountain glaciers became shorter (based on 65 records). After this, the percentage of shrinking glaciers has been around 90% until the present time. The glacier signal is rather coherent over the globe, especially when surging and calving glaciers are not considered (for such glaciers the response to climate change is often masked by length changes related to internal dynamics). From theoretical studies as well as extensive meteorological work on glaciers, the processes that control the response of glaciers to climate change are now basically understood. It is useful to make a difference between geometric factors (e.g. slope, altitudinal range, hypsometry) and climatic setting (e.g. seasonal cycle, precipitation). The most sensitive glaciers appear to be flat glaciers in a maritime climate. Characterizing the dynamic properties of a glacier requires at least two quantities: the climate sensitivity, expressing how the equilibrium glacier state depends on the climatic conditions, and the response time, indicating how fast a glacier approaches a new equilibrium state after a stepwise change in the climatic forcing. These quantities can be estimated from relatively simple theory, showing that differences among glaciers are substantial. For larger glaciers, climate sensitivities (in terms of glacier length) vary from 1 to 8 km per 100 m change in the equilibrium-line altitude. Response times are mainly in the range of 20 to 200 years, with most values between 30 and 80 years. Changes in the equilibrium-line altitude or net mass balance of a glacier are mainly driven by fluctuations in air temperature, precipitation, and global radiation. Energy-balance modelling for many glaciers shows that, globally speaking, a 1 K temperature increase has the same effect as a ~25% decrease in precipitation, or a ~15% increase in global radiation. However, the relative importance of these drivers depends significantly on the climatic setting (notably continentality). In this contribution I will give a brief survey of glacier fluctuations over the past few centuries, and provide arguments that on the worldwide scale air temperature must have been the main driver of these fluctuations. A history of global mean temperature that explains the observed glacier fluctuations best will be discussed. On smaller spatial (regional) and temporal (decades) scales, changes in precipitation become important. Both with respect to the attribution problem (what caused the glacier fluctuations in the past?) and the projection issue (what will happen in the next 100 years?), it is important that many more glaciers are explicitly studied with numerical models. I will argue that for non-calving glaciers these models can be relatively simple.

Dynamic Processes of Conceptual Change: Analysis of Constructing Mental Models of Chemical Equilibrium.

ERIC Educational Resources Information Center

Chiu, Mei-Hung; Chou, Chin-Cheng; Liu, Chia-Ju

2002-01-01

Investigates students' mental models of chemical equilibrium using dynamic science assessments. Reports that students at various levels have misconceptions about chemical equilibrium. Involves 10th grade students (n=30) in the study doing a series of hands-on chemical experiments. Focuses on the process of constructing mental models, dynamic…

A Printed Equilibrium Dialysis Device with Integrated Membranes for Improved Binding Affinity Measurements.

PubMed

Pinger, Cody W; Heller, Andrew A; Spence, Dana M

2017-07-18

Equilibrium dialysis is a simple and effective technique used for investigating the binding of small molecules and ions to proteins. A three-dimensional (3D) printer was used to create a device capable of measuring binding constants between a protein and a small ion based on equilibrium dialysis. Specifically, the technology described here enables the user to customize an equilibrium dialysis device to fit their own experiments by choosing membranes of various material and molecular-weight cutoff values. The device has dimensions similar to that of a standard 96-well plate, thus being amenable to automated sample handlers and multichannel pipettes. The device consists of a printed base that hosts multiple windows containing a porous regenerated-cellulose membrane with a molecular-weight cutoff of ∼3500 Da. A key step in the fabrication process is a print-pause-print approach for integrating membranes directly into the windows subsequently inserted into the base. The integrated membranes display no leaking upon placement into the base. After characterizing the system's requirements for reaching equilibrium, the device was used to successfully measure an equilibrium dissociation constant for Zn 2+ and human serum albumin (K d = (5.62 ± 0.93) × 10 -7 M) under physiological conditions that is statistically equal to the constants reported in the literature.

Analysis of Nonlinear Dynamics in Linear Compressors Driven by Linear Motors

NASA Astrophysics Data System (ADS)

Chen, Liangyuan

2018-03-01

The analysis of dynamic characteristics of the mechatronics system is of great significance for the linear motor design and control. Steady-state nonlinear response characteristics of a linear compressor are investigated theoretically based on the linearized and nonlinear models. First, the influence factors considering the nonlinear gas force load were analyzed. Then, a simple linearized model was set up to analyze the influence on the stroke and resonance frequency. Finally, the nonlinear model was set up to analyze the effects of piston mass, spring stiffness, driving force as an example of design parameter variation. The simulating results show that the stroke can be obtained by adjusting the excitation amplitude, frequency and other adjustments, the equilibrium position can be adjusted by adjusting the DC input, and to make the more efficient operation, the operating frequency must always equal to the resonance frequency.

Unified TeV scale picture of baryogenesis and dark matter.

PubMed

Babu, K S; Mohapatra, R N; Nasri, Salah

2007-04-20

We present a simple extension of the minimal supersymmetric standard model which provides a unified picture of cosmological baryon asymmetry and dark matter. Our model introduces a gauge singlet field N and a color triplet field X which couple to the right-handed quark fields. The out-of-equilibrium decay of the Majorana fermion N mediated by the exchange of the scalar field X generates adequate baryon asymmetry for MN approximately 100 GeV and MX approximately TeV. The scalar partner of N (denoted N1) is naturally the lightest SUSY particle as it has no gauge interactions and plays the role of dark matter. The model is experimentally testable in (i) neutron-antineutron oscillations with a transition time estimated to be around 10(10)sec, (ii) discovery of colored particles X at LHC with mass of order TeV, and (iii) direct dark matter detection with a predicted cross section in the observable range.

Cosmological signals of a mirror twin Higgs

DOE PAGES

Craig, Nathaniel; Koren, Seth; Trott, Timothy

2017-05-08

We investigate the cosmology of the minimal model of neutral naturalness, the mirror Twin Higgs. The softly-broken mirror symmetry relating the Standard Model to its twin counterpart leads to significant dark radiation in tension with BBN and CMB observations. We quantify this tension and illustrate how it can be mitigated in several simple scenarios that alter the relative energy densities of the two sectors while respecting the softly-broken mirror symmetry. In particular, we consider both the out-of-equilibrium decay of a new scalar as well as reheating in a toy model of twinned inflation, Twinflation. In both cases the dilution ofmore » energy density in the twin sector does not merely reconcile the existence of a mirror Twin Higgs with cosmological constraints, but predicts contributions to cosmological observables that may be probed in current and future CMB experiments. This raises the prospect of discovering evidence of neutral naturalness through cosmology rather than colliders.« less

Material point method of modelling and simulation of reacting flow of oxygen

NASA Astrophysics Data System (ADS)

Mason, Matthew; Chen, Kuan; Hu, Patrick G.

2014-07-01

Aerospace vehicles are continually being designed to sustain flight at higher speeds and higher altitudes than previously attainable. At hypersonic speeds, gases within a flow begin to chemically react and the fluid's physical properties are modified. It is desirable to model these effects within the Material Point Method (MPM). The MPM is a combined Eulerian-Lagrangian particle-based solver that calculates the physical properties of individual particles and uses a background grid for information storage and exchange. This study introduces chemically reacting flow modelling within the MPM numerical algorithm and illustrates a simple application using the AeroElastic Material Point Method (AEMPM) code. The governing equations of reacting flows are introduced and their direct application within an MPM code is discussed. A flow of 100% oxygen is illustrated and the results are compared with independently developed computational non-equilibrium algorithms. Observed trends agree well with results from an independently developed source.

Spatiotemporal pattern in somitogenesis: a non-Turing scenario with wave propagation.

PubMed

Nagahara, Hiroki; Ma, Yue; Takenaka, Yoshiko; Kageyama, Ryoichiro; Yoshikawa, Kenichi

2009-08-01

Living organisms maintain their lives under far-from-equilibrium conditions by creating a rich variety of spatiotemporal structures in a self-organized manner, such as temporal rhythms, switching phenomena, and development of the body. In this paper, we focus on the dynamical process of morphogens in somitogenesis in mice where propagation of the gene expression level plays an essential role in creating the spatially periodic patterns of the vertebral columns. We present a simple discrete reaction-diffusion model which includes neighboring interaction through an activator, but not diffusion of an inhibitor. We can produce stationary periodic patterns by introducing the effect of spatial discreteness to the field. Based on the present model, we discuss the underlying physical principles that are independent of the details of biomolecular reactions. We also discuss the framework of spatial discreteness based on the reaction-diffusion model in relation to a cellular array, by comparison with an actual experimental observation.

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

Craig, Nathaniel; Koren, Seth; Trott, Timothy

We investigate the cosmology of the minimal model of neutral naturalness, the mirror Twin Higgs. The softly-broken mirror symmetry relating the Standard Model to its twin counterpart leads to significant dark radiation in tension with BBN and CMB observations. We quantify this tension and illustrate how it can be mitigated in several simple scenarios that alter the relative energy densities of the two sectors while respecting the softly-broken mirror symmetry. In particular, we consider both the out-of-equilibrium decay of a new scalar as well as reheating in a toy model of twinned inflation, Twinflation. In both cases the dilution ofmore » energy density in the twin sector does not merely reconcile the existence of a mirror Twin Higgs with cosmological constraints, but predicts contributions to cosmological observables that may be probed in current and future CMB experiments. This raises the prospect of discovering evidence of neutral naturalness through cosmology rather than colliders.« less

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

NASA Technical Reports Server (NTRS)

Tew, Roy; Simon, Terry; Gedeon, David; Ibrahim, Mounir; Rong, Wei

2006-01-01

The objective of this paper is to define empirical parameters (or closwre models) for an initial thermai non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two CFD codes currently being used at Glenn Research Center (GRC) for Stirling engine modeling are Fluent and CFD-ACE. The porous-media models available in each of these codes are equilibrium models, which assmne that the solid matrix and the fluid are in thermal equilibrium at each spatial location within the porous medium. This is believed to be a poor assumption for the oscillating-flow environment within Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, we non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location end time during the cycle. A NASA regenerator research grant has been providing experimental and computational results to support definition of various empirical coefficients needed in defining a noa-equilibrium, macroscopic, porous-media model (i.e., to define "closure" relations). The grant effort is being led by Cleveland State University, with subcontractor assistance from the University of Minnesota, Gedeon Associates, and Sunpower, Inc. Friction-factor and heat-transfer correlations based on data taken with the NASAlSunpower oscillating-flow test rig also provide experimentally based correlations that are useful in defining parameters for the porous-media model; these correlations are documented in Gedeon Associates' Sage Stirling-Code Manuals. These sources of experimentally based information were used to define the following terms and parameters needed in the non-equilibrium porous-media model: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity (including themal dispersion and estimate of tortuosity effects}, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity (including the effect of tortuosity) was also estimated. Determination of the porous-media model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Convertor (TDC), which uses a random-fiber regenerator matrix. The non-equilibrium porous-media model presented is considered to be an initial, or "draft," model for possible incorporation in commercial CFD codes, with the expectation that the empirical parameters will likely need to be updated once resulting Stirling CFD model regenerator and engine results have been analyzed. The emphasis of the paper is on use of available data to define empirical parameters (and closure models) needed in a thermal non-equilibrium porous-media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates. However, it is anticipated that a thermal non-equilibrium model such as that presented here, when iacorporated in the CFD codes, will improve our ability to accurately model Stirling regenerators with CFD relative to current thermal-equilibrium porous-media models.