VAPEPS Management Center
VAPEPS is a computer program that utilizes statistical energy analysis (SEA) theory and SEA extrapolation methods to predict the vibroacoustic environments in complex systems.
vibroacoustic↗
SEARCH · Engineering Papers
Results for “complex systems theory”
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
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Dynamic, Adaptive, Systems and Materials: Complex, Simple and Emergent Behaviors
This program has been funded by DoE/BES for twenty years. It has moved into and out of various subjects as it has developed, but it has retained its focus on complexity and complex systems. The project has evolved in the following way: Self-Assembly and Biomimetic Self-Assembly: All self-assembling systems depend upon a minimum of two types of interaction: a repulsion and an attraction. For the familiar molecular systems, attractive interactions are typically hydrogen bonds and electrostatic interactions. Repulsive interactions include steric effects, hydrophobic effects (in biological systems), and charge-charge repulsion. We have expanded this repertoire to include surface interactions, magnetic interactions, and others. I list these systems in the order in which we have explored them: i) A key emphasis in current work is in understanding how the movement of ions in a magnetic field (the Lorentz effect) interacts with catalytic systems. We have demonstrated that an acceleration in rate of reduction of CO 2 to CO can be accomplished by applying an external magnetic field. This acceleration is largely due to the application of the Lorentz effect on mass transport at the catalyst’s surface. ii) We have also extensively explored the influence of electrostatics, as exhibited in self-assembling systems, by tribocharging. iii) Another key system involves surface tension effects; examples include interactions between heavy particles floating at a liquid-air interface, and interacting by changes in surface area; interactions of bubbles and bubble rafts, behaviors of bubble trains in microfluidic networks, and behaviors of microorganisms in constraining environments. iv) This work has intentionally de-emphasized biological systems; but it does include some work on protein-ligand interactions and interactions among microorganisms. v) We have also explored applications of some of these effects, these explorations include bubble rafts as diffraction gratings, exploration of the structures that can be obtained by tribocharging and uses of these structures in exploring nucleation and melting of crystals. vi) Although not a major focus of this work, several other topics have emerged and offer opportunities for future work. These include the behavior of bubble trains and bubble rafts in microfluidic systems. A particularly interesting example is the formation of bubble trains that repeat in the alteration of large and small bubbles according to rules we do not presently understand, but are uniquely large-period oscillating systems. These systems offer a new route into understanding the instabilities of the type represented by oscillations. vii) We have also begun exploratory projects on magnetic levitation (especially to determine molecular density), and information storage (in molecules). Magnetic Levitation: Self-assembling and biomimetic systems require both attraction and repulsion. We have used electrostatics (tribocharging), interfacial free-energies (surface tension and related forces) and others. Potential uses include reconfigurable diffraction gratings and liquid lenses; exploration of mechanisms in tribocharging; tunneling in EGaIn junctions; and bubble trains (especially in micro-fluidic systems). Examples of systems representing these topics is included in the following papers: Complexity: Disks rotating at a water-air interface; Benard-Marangoni effects; Vortex-Crystals from spinning magnetic disks (Marangoni effects); EGaIn Electrode to study quantum tunneling; Self-Assembly of electrostatically-charged metallic spheres (electrets); Dynamically reconfigurable lens; Using computational designs of ligands for enzymes; Electrostatic self-assembly by tribocharging; Monodisperse bubble trains in microchannel systems; Inverted dripping faucet; Flames; Printing of micro-organisms to regenerate the “ink” of printing device; Using micro-organisms to move loads (“microoxen”); Motion of bacterial swarms near surfaces; Making monodisperse particles in microfluidic systems; Coding/decoding of information stored in droplet trains in microfluidic networks; Magnetic levitation; and Information storage. i) Tribocharging. The change in focus of this work on electrets from the fundamentals of charging to applications of these materials in studying self-assembly using electrostatic interactions. ii) Bubbles in Microchannels. The realization that systems of bubbles in microchannels represented a major opportunity to study complexity in a very tractable system, and the development of a semi-quantitative theory of this subject. iii) Flames. The growth of “flames” remains an exploratory subject for the research, although their currently relatively little active work involving it ongoing. iv) Systems with Microorganisms. The removal of work in biological systems from this project. Based on work supported in this program, we now have a significant project on the development of microfluidic tools for studying C. elegans (a nematode), but this work was not appropriate for a program focused on complexity, and we developed separate support for it. (It is, however, an example of successful seeding of a new area by BES.) The work on electrets has gone through a period in which a part of the program was the subject of a MURI; the focus of this work was to develop materials that did not charge electrostatically on friction or contact. The MURI is now over, and the work on dynamic self-assembly (supported by BES) is the major focus. “Flames” has also enjoyed synergistic support, in terms of a project supported by DARPA on flame suppression (in the absence of extinguishing agents, using acoustic and electrostatic interactions). This work was helpful in understanding some of the basics of flames, but is entirely distinct from the BES focus in complexity. A growing interest is in the Lorentz effect. The Lorentz effect is the force exerted on charged particles (electrons, ions, charged molecules) when they move through a perpendicular magnetic field. The Lorentz effect is almost ubiquitous in modern technology: examples of applications include electric motors, dynamos, cathode ray tubes, many batteries, and most systems that control electrical currents with magnetic forces. We have begun to explore the Lorentz effect in electrochemical systems and heterogeneous catalytic systems involving charged organic species and inorganic ions. This work is still at an early stage, but initial studies that Lorentz effects can be large when ions move through magnetic fields, or magnetic fields move in the presence of ions.
36 MATERIALS SCIENCE↗
Enhanced Diffusive Transport in Fluctuating Porous Media
Mass transport within porous structures is a ubiquitous process in biological, geological, and technological systems. Despite the importance of these phenomena, there is no comprehensive theory that describes the complex and diverse transport behavior within porous environments. While the porous matrix itself is generally considered a static and passive participant, many porous environments are in fact dynamic, with fluctuating walls, pores that open and close, and dynamically changing cross-links. While diffusion has been measured in fluctuating structures, notably in model biological systems, it is rarely possible to isolate the effect of fluctuations because of the absence of control experiments involving an identical static counterpart, and it is generally impossible to observe the dynamics of the structure. In this paper, we present a direct comparison of the diffusion of nanoparticles of various sizes within a trackable, fluctuating porous matrix and a geometrically equivalent static matrix, in conditions spanning a range of regimes from obstructed to highly confined. The experimental system comprised a close-packed layer of colloidal spheres that were either immobilized to a planar surface or allowed to fluctuate locally, within the space defined by their nearest neighbors. Interestingly, the effective long-time diffusion coefficient was approximately 35–65% greater in the fluctuating porous matrix than in the static one (depending on the size of the nanoparticle probes), regardless of the geometric regime. This was explained by considering the enhancing effects of matrix fluctuations on the short-time diffusion coefficient and cooperative “gate-opening” motions of matrix particles and nanoparticle probes.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Atomistic theories and Simulations of Multiferroics
The goal of this award was to build a research program aimed at investigating puzzling complex phenomena in multiferroics, that are systems possessing electric and magnetic dipoles. We first emphasized the study of multiferroic nanostructures, that are 0D, 1D, 2D systems as well as superlattices and then also study multiferroics as a whole, i.e., bulks as well. In order to fully understand such complex systems, we also decided to study magnetic systems and ferroelectrics, both in their nanostructure and bulk forms. For that and in addition to use standard Density Functional Theory codes, we developed and used ab-initio tools that are able to model properties of large supercells (about a million atoms nowadays) at finite temperature and for any mechanical and boundary conditions. We also collaborated with experimentalists to fully understand the systems under study. The whole program resulted in 108 publications that are listed at the end of this report. In the following, I will put an emphasis on some publications before the last award period and also indicate a description of the last award period.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Connecting relativistic density functional theory to microscopic calculations
The development of systematic effective field theories (EFTs) for nuclear forces and advances in solving the nuclear many-body problem have greatly improved our understanding of dense nuclear matter and the structure of finite nuclei. For global nuclear calculations, density functional theories (DFTs) have been developed to reduce the complexity and computational cost required in describing nuclear systems. However, DFT often makes approximations and assumptions about terms included in the functional, which may introduce systematic uncertainties compared to microscopic calculations using EFTs. In this work, we investigate possible avenues of improving nuclear DFT using nonlinear relativistic mean-field (RMF) theory. We explore the impact of RMF model extensions by fitting the nonlinear RMF model to predictions of nuclear matter and selected closed-shell nuclei using four successful chiral EFT Hamiltonians. We find that these model extensions are impactful and important in capturing the physics present within chiral Hamiltonians, particularly for charge radii and neutron skins of closed-shell nuclei. However, there are additional effects that are not captured within the RMF model, particularly within the isoscalar sector of RMF theory. Additional model extensions and the reliability of the nonlinear RMF model are discussed.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Ligand‐Mediated Quantum Yield Enhancement in 1‐D Silver Organothiolate Metal–Organic Chalcogenolates
X-ray free electron laser (XFEL) microcrystallography and synchrotron single-crystal crystallography are used to evaluate the role of organic substituent position on the optoelectronic properties of metal–organic chalcogenolates (MOChas). MOChas are crystalline 1D and 2D semiconducting hybrid materials that have varying optoelectronic properties depending on composition, topology, and structure. While MOChas have attracted much interest, small crystal sizes impede routine crystal structure determination. A series of constitutional isomers where the aryl thiol is functionalized by either methoxy or methyl ester are solved by small molecule serial femtosecond X-ray crystallography (smSFX) and single crystal rotational crystallography. While all the methoxy examples have a low quantum yield (0-1%), the methyl ester in the ortho position yields a high quantum yield of 22%. Here, the proximity of the oxygen atoms to the silver inorganic core correlates to a considerable enhancement of quantum yield. Four crystal structures are solved at a resolution range of 0.8–1.0 Å revealing a collapse of the 2D topology for functional groups in the 2- and 3- positions, resulting in needle-like crystals. Further analysis using density functional theory (DFT) and many-body perturbation theory (MBPT) enables the exploration of complex excitonic phenomena within easily prepared material systems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Advanced multilateration theory, software development, and data processing: The MICRODOT system
The process of geometric parameter estimation to accuracies of one centimeter, i.e., multilateration, is defined and applications are listed. A brief functional explanation of the theory is presented. Next, various multilateration systems are described in order of increasing system complexity. Expected systems accuracy is discussed from a general point of view and a summary of the errors is listed. An outline of the design of a software processing system for multilateration, called MICRODOT, is presented next. The links of this software, which can be used for multilateration data simulations or operational data reduction, are examined on an individual basis. Functional flow diagrams are presented to aid in understanding the software capability. MICRODOT capability is described with respect to vehicle configurations, interstation coordinate reduction, geophysical parameter estimation, and orbit determination. Numerical results obtained from MICRODOT via data simulations are displayed both for hypothetical and real world vehicle/station configurations such as used in the GEOS-3 Project. These simulations show the inherent power of the multilateration procedure.
Escobal, P. R.↗
Elasticity solutions for a class of composite laminate problems with stress singularities
A study on the fundamental mechanics of fiber-reinforced composite laminates with stress singularities is presented. Based on the theory of anisotropic elasticity and Lekhnitskii's complex-variable stress potentials, a system of coupled governing partial differential equations are established. An eigenfunction expansion method is introduced to determine the orders of stress singularities in composite laminates with various geometric configurations and material systems. Complete elasticity solutions are obtained for this class of singular composite laminate mechanics problems. Homogeneous solutions in eigenfunction series and particular solutions in polynomials are presented for several cases of interest. Three examples are given to illustrate the method of approach and the basic nature of the singular laminate elasticity solutions. The first problem is the well-known laminate free-edge stress problem, which has a rather weak stress singularity. The second problem is the important composite delamination problem, which has a strong crack-tip stress singularity. The third problem is the commonly encountered bonded composite joints, which has a complex solution structure with moderate orders of stress singularities.
Wang, S. S.↗
A parallelized elliptic solver for reacting flows
A modified Newton algorithm for the solution of nonlinear elliptic boundary value problems via finite discretization methods is presented. A serial implementation of this algorithm which has recently been applied successfully to the computation of an axisymmetric over-ventilated subsonic laminar methane-air jet diffusion flame is described. Parallel implementation issues and a complexity theory are presented. Included as well are actual performance data for model systems obtained on the Intel Hypercube and a discussion of its implications for modeling realistic systems.
Keyes, David E.↗
Consequences of nonclassical measurement for the algorithmic description of continuous dynamical systems
Continuous dynamical systems intuitively seem capable of more complex behavior than discrete systems. If analyzed in the framework of the traditional theory of computation, a continuous dynamical system with countably many quasistable states has at least the computational power of a universal Turing machine. Such an analysis assumes, however, the classical notion of measurement. If measurement is viewed nonclassically, a continuous dynamical system cannot, even in principle, exhibit behavior that cannot be simulated by a universal Turing machine.
Fields, Chris↗
Consequences of nonclassical measurement for the algorithmic description of continuous dynamical systems
Continuous dynamical systems intuitively seem capable of more complex behavior than discrete systems. If analyzed in the framework of the traditional theory of computation, a continuous dynamical system with countablely many quasistable states has at least the computational power of a universal Turing machine. Such an analyses assumes, however, the classical notion of measurement. If measurement is viewed nonclassically, a continuous dynamical system cannot, even in principle, exhibit behavior that cannot be simulated by a universal Turing machine.
Fields, Chris↗
Optimal Feedback Control of Thermal Networks
An improved approach to the mathematical modeling of feedback control of thermal networks has been devised. Heretofore software for feedback control of thermal networks has been developed by time-consuming trial-and-error methods that depend on engineers expertise. In contrast, the present approach is a systematic means of developing algorithms for feedback control that is optimal in the sense that it combines performance with low cost of implementation. An additional advantage of the present approach is that a thermal engineer need not be expert in control theory. Thermal networks are lumped-parameter approximations used to represent complex thermal systems. Thermal networks are closely related to electrical networks commonly represented by lumped-parameter circuit diagrams. Like such electrical circuits, thermal networks are mathematically modeled by systems of differential-algebraic equations (DAEs) that is, ordinary differential equations subject to a set of algebraic constraints. In the present approach, emphasis is placed on applications in which thermal networks are subject to constant disturbances and, therefore, integral control action is necessary to obtain steady-state responses. The mathematical development of the present approach begins with the derivation of optimal integral-control laws via minimization of an appropriate cost functional that involves augmented state vectors. Subsequently, classical variational arguments provide optimality conditions in the form of the Hamiltonian equations for the standard linear-quadratic-regulator (LQR) problem. These equations are reduced to an algebraic Riccati equation (ARE) with respect to the augmented state vector. The solution of the ARE leads to the direct computation of the optimal proportional- and integral-feedback control gains. In cases of very complex networks, large numbers of state variables make it difficult to implement optimal controllers in the manner described in the preceding paragraph.
Papalexandris, Miltiadis↗
Solar modulation of galactic cosmic rays: Contemporary observations and theories
The flux of galactic cosmic rays inside the solar system is modulated by the action of the complex magnetic fields carried from the Sun by the solar wind. This is apparent from the recurrent decrease of about 20% in the intensity of relativistic cosmic rays during sunspot maximum compared to sunspot minimum, from transient decreases due to solar flares and many other more subtle effects observed by ground stations for the last 50 years. Spacecraft observations of the spatial and temporal variations of cosmic ray flux during the last ten years have shown that the solar wind and cosmic-ray modulation extend to at least 30 astronomical units in the ecliptic plane. Present best guesses are that it goes out to 100 or 200 AU, perhaps less over the poles. Theories describing the mechanism of solar modulation are outlined and the importance of having a firm understanding of this mechanism to the study of other astrophysical phenomena is discussed.
Forman, M. A.↗
Situating the Vector Density Approach Among Contemporary Continuum Theories of Dislocation Dynamics
Abstract For the past century, dislocations have been understood to be the carriers of plastic deformation in crystalline solids. However, their collective behavior is still poorly understood. Progress in understanding the collective behavior of dislocations has primarily come in one of two modes: the simulation of systems of interacting discrete dislocations and the treatment of density measures of varying complexity that are considered as continuum fields. A summary of contemporary models of continuum dislocation dynamics is presented. These include, in order of complexity, the two-dimensional statistical theory of dislocations, the field dislocation mechanics treating the total Kröner–Nye tensor, vector density approaches that treat geometrically necessary dislocations on each slip system of a crystal, and high-order theories that examine the effect of dislocation curvature and distribution over orientation. Each of theories contain common themes, including statistical closure of the kinetic dislocation transport equations and treatment of dislocation reactions such as junction formation. An emphasis is placed on how these common themes rely on closure relations obtained by analysis of discrete dislocation dynamics experiments. The outlook of these various continuum theories of dislocation motion is then discussed.
Engineering↗
Electron dynamics in extended systems within real-time time-dependent density-functional theory
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density-functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. Here we extensively explore the shortcomings for describing electron–electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.
2D materials↗
Microscopic Theory of Nuclear Fission
Nuclear fission represents the ultimate test for microscopic theories of nuclear structure and reactions. Fission is a large-amplitude, time-dependent phenomenon taking place in a self-bound, strongly interacting many-body system. It should, at least in principle, emerge from the complex interactions of nucleons within the nucleus. The goal of microscopic theories is to build a consistent and predictive theory of nuclear fission by using as only ingredients protons and neutrons, nuclear forces, and quantum many-body methods. Thanks to a constant increase in computing power, such a goal has never seemed more within reach. This chapter gives an overview both of the set of techniques used in microscopic theories to describe the fission process and of some recent successes achieved by this class of methods.
Nuclear physics and radiation physics↗
Binding of Sulfates and Water to Monovalent Cations
The binding of the sulfate ligand group to monovalent cations in the presence of water is important for many systems. To understand the structure and energetics of sulfate complexes, we use density functional theory to study ethyl sulfate binding to the monovalent cations Li + , Na + , and K + , and to water. The free energies of binding and optimal structures are calculated for a range of the number of ethyl sulfates and waters. Without water, the most optimal structure for all the cations is bidentate binding by two ethyl sulfates, yielding a 4-fold coordination. With water, the lowest free energy structures also have two ethyl sulfates, but the coordination varies with cations. For complexes with water, the four oxygen atoms in the sulfate group enable multiple binding geometries for the cations and for hydrogen bonding with water. Many of these geometries differ in free energy by only a small amount (1–2 kcal/mol), meaning there will be multiple binding configurations in bulk solution. In comparison to the optimal structures for binding to the carboxylate group, there is more variation for binding to the sulfate group as a function of cation type and the number of waters. Further, the polarization of the atoms is significant and varies among the sulfate oxygen atoms. The water oxygen charge is often larger than that of sulfate oxygen, which plays a role in the preference for monodentate ligand binding to cations in the presence of water.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Out of time order correlation of the Hubbard model with random local disorder
The out-of-time-order correlator (OTOC) serves as a powerful tool for investigating quantum information spreading and chaos in complex systems. We present a method employing non-equilibrium dynamical mean-field theory and coherent potential approximation combined with diagrammatic perturbation on the Schwinger–Keldysh contour to calculate the OTOC for correlated fermionic systems subjected to both random disorder and electron interaction. Furthermore, our key finding is that random disorder enhances the OTOC decay in the Hubbard model for the metallic phase in the weakly interacting limit. However, the current limitation of our perturbative solver restricts the applicability to weak interaction regimes.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗