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 · Search NASA
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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.↗
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↗
Three-Dimensional Complex Variables
Report presents new theory of analytic functions of three-dimensional complex variables. While three-dimensional system subject to more limitations and more difficult to use than the two-dimensional system, useful in analysis of three-dimensional fluid flows, electrostatic potentials, and other phenomena involving harmonic functions.
Martin, E. Dale↗
Experimental Testing of Advanced Generalized Predictive Control for Stability Augmentation and Vibration Reduction of Tiltrotor Aircraft
Generalized Predictive Control (GPC) is an advanced form of an adaptive control algorithm that uses experimentally acquired data to determine the input-output relationship of complex systems through a process called system identification (system ID). GPC has historically been applied to wind tunnel tests of dynamically-scaled tiltrotor aircraft for stability augmentation and vibration reduction since the complex nature of these dynamic systems does not lend itself well to traditional control theory. Advanced GPC (AGPC) improves upon traditional GPC by enabling self-adaptation as conditions change from those used to acquire the system ID and controller performance would normally erode. The present research expands upon previous analytical development and demonstration of AGPC with experimental demonstration. To support AGPC, this present work also identifies and describes figures of merit that define a good working controller and quantifies the uniqueness of the control inputs and quality of the system ID parameters. The present research demonstrates that AGPC consistently performs better than traditional GPC and can successfully adapt to changing conditions.
Active Controls↗
Experimental Testing of Advanced Generalized Predictive Control for Stability Augmentation and Vibration Reduction of Tiltrotor Aircraft
Generalized Predictive Control (GPC) is an advanced form of an adaptive control algorithm that uses experimentally acquired data to determine the input-output relationship of complex systems through a process called system identification (system ID). GPC has historically been applied to wind tunnel tests of dynamically-scaled tiltrotor aircraft for stability augmentation and vibration reduction since the complex nature of these dynamic systems does not lend itself well to traditional control theory. Advanced GPC (AGPC) improves upon traditional GPC by enabling self-adaptation as conditions change from those used to acquire the system ID and controller performance would normally erode. The present research expands upon previous analytical development and demonstration of AGPC with experimental demonstration. To support AGPC, this present work also identifies and describes figures of merit that define a good working controller and quantifies the uniqueness of the control inputs and quality of the system ID parameters. The present research demonstrates that AGPC consistently performs better than traditional GPC and can successfully adapt to changing conditions.
Active Controls↗
Fundamental Path Optimization Strategies for Extrusion-based Additive Manufacturing
Extrusion-based additive manufacturing processes begin with a software program, called a slicer, that generates layer geometry and fits toolpaths to each layer to define where material is to be extruded or deposited. Before the toolpaths are output as g-code for the additive manufacturing system to execute, the toolpaths should be optimized. Many complex optimization approaches using graph theory, Chinese postman problem, and other complex mathematical models exist, but these approaches are rarely used in daily printing operations and are not available through common slicing programs such as Cura and PrusaSlicer. Instead, path planning and optimization typically revolves around simpler, fully automated approaches such as inside out and next closest. This paper will explore the fundamental optimization strategies for toolpath planning and document a new implementation, available via open-source slicing software, that allows for greater control of the path planning process.
Roschli, Alex [ORNL] (ORCID:0000000213084632)↗
Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions
Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Shell Thickness and Heterogeneity Dependence of Triplet Energy Transfer between Core–Shell Quantum Dots and Adsorbed Molecules
Quantum dot (QD)-sensitized triplet energy transfer (TET) has found promising applications in photon upconversion and photocatalysis. However, the underlying mechanism of TET in the QD-acceptor complex remains unclear despite the well-developed TET theory for the molecular donor–acceptor systems. Herein, the coupling strength of TET from CdSe/CdS core–shell QDs to 9-anthracene carboxylic acid (ACA) was studied by measuring the TET rate as a function of shell thickness with time-resolved photoluminescence. The change of TET-coupling strength with increasing shell thickness was further compared to those of electron and hole transfers from QDs so that we could test whether QD-sensitized TET is mediated by the charge transfer virtual state and can be considered as simultaneous electron and hole transfers as in molecular donor–acceptor systems. The measured coupling strength of TET from the CdSe/CdS QD decreases exponentially with the CdS shell thickness r: |V|(r) = |V|(0)e –βr , with an exponential decay factor β of 0.19 Å –1 , which is smaller than the sum of the measured decay factors for electron transfer to methyl viologen (0.18 Å –1 ) and hole transfer to phenothiazine (0.29 Å –1 ) from the same QD. This inconsistency is explained by the broadening of QD shell thicknesses in the distance dependence study, which significantly modifies the TET-coupling strength and driving force, resulting in a shallower distance dependence of the TET rate constants. This study sheds light on the fundamental mechanisms of QD-sensitized TET reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗