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At least 1,423 records · Page 79

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DOE OSTI2017

Computationally guided discovery of thermoelectric materials

The potential for advances in thermoelectric materials, and thus solid-state refrigeration and power generation, is immense. Progress so far has been limited by both the breadth and diversity of the chemical space and the serial nature of experimental work. In this Review, we discuss how recent computational advances are revolutionizing our ability to predict electron and phonon transport and scattering, as well as materials dopability, and we examine efficient approaches to calculating critical transport properties across large chemical spaces. When coupled with experimental feedback, these high-throughput approaches can stimulate the discovery of new classes of thermoelectric materials. Within smaller materials subsets, computations can guide the optimal chemical and structural tailoring to enhance materials performance and provide insight into the underlying transport physics. Beyond perfect materials, computations can be used for the rational design of structural and chemical modifications (such as defects, interfaces, dopants and alloys) to provide additional control on transport properties to optimize performance. Through computational predictions for both materials searches and design, a new paradigm in thermoelectric materials discovery is emerging.

36 MATERIALS SCIENCE↗

NASA NTRS1980

A cellular glass substrate solar concentrator

The design of a second generation point focusing solar concentration is discussed. The design is based on reflective gores fabricated of thin glass mirror bonded continuously to a contoured substrate of cellular glass. The concentrator aperture and structural stiffness was optimized for minimum concentrator cost given the performance requirement of delivering 56 kWth to a 22 cm diameter receiver aperture with a direct normal insolation of 845 watts sq m and an operating wind of 50 kmph. The reflective panel, support structure, drives, foundation and instrumentation and control subsystem designs, optimized for minimum cost, are summarized. The use of cellular glass as a reflective panel substrate material is shown to offer significant weight and cost advantages compared to existing technology materials.

Bedard, R.↗

NASA NTRS2004

Truss Optimization for a Manned Nuclear Electric Space Vehicle using Genetic Algorithms

The purpose of this paper is to utilize the genetic algorithm (GA) optimization method for structural design of a nuclear propulsion vehicle. Genetic algorithms provide a guided, random search technique that mirrors biological adaptation. To verify the GA capabilities, other traditional optimization methods were used to generate results for comparison to the GA results, first for simple two-dimensional structures, and then for full-scale three-dimensional truss designs.

Benford, Andrew↗

DOE OSTI2023

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe 2

Previous works have controversially claimed near-room-temperature ferromagnetism in two-dimensional (2D) VSe 2 , with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H) of 2D VSe 2 are most likely due to the structural parameters being coupled to the magnetic properties. Specifically, both phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experimentally. Here, in this study, we used a combination of density functional theory, highly accurate diffusion Monte Carlo (DMC), and a surrogate Hessian line-search optimization technique to resolve the previously reported discrepancy in structural parameters and relative phase stability. With DMC accuracy, we determined the free-standing geometry of both phases and constructed a phase diagram. Our findings demonstrate the successes of the DMC method coupled with the surrogate Hessian structural optimization technique when applied to a 2D magnetic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Tailoring the Mass Transport to Achieve High-Performing Unitized Regenerative Fuel Cells Considering Practical Operating Conditions

Unitized regenerative fuel cells (URFCs) convert electrical energy to chemical bonds in hydrogen during charge and convert chemical energy to output electricity during discharge, offering a promising solution to long-term energy storage. Recent studies indicate that the round-trip-voltaic efficiency (RTE) and longevity of URFCs are limited by complex mass transport during charging and discharging. Here, we first investigate how different porous transport layer (PTL) structures can impact URFC performance. The preferred PTL has a low tortuosity and high porosity, leading to a high RTE above 50% at 1 A cm −2 using Nafion 212. Moreover, thicker membranes, such as Solvay 90, are required to ensure mechanical stability and minimize H 2 crossover when operating under high differential pressure. Although this assembly inevitably leads to a higher ohmic loss, the RTE can be improved by further tailoring the electrode structures to facilitate mass transport by using supported catalyst, which still achieves over 50% RTEs at 1 A cm −2 . Optimization of porous structure to mitigate mass transport resistance with appropriate materials down selection considering practical application requirements can be a key design principle for achieving high-performing URFCs.

25 ENERGY STORAGE↗

NASA NTRS1993

A photovoltaic catenary-tent array for the Martian surface

To provide electrical power during an exploration mission to Mars, a deployable tent-shaped structure with a flexible photovoltaic (PV) blanket is proposed. The array is designed with a self-deploying mechanism utilizing pressurized gas expansion. The structural design for the array uses a combination of cables, beams, and columns to support and deploy the PV blanket. Under the force of gravity a cable carrying a uniform load will take the shape of a catenary curve. A catenary-tent collector is self shadowing which must be taken into account in the solar radiation calculation. The shape and the area of the shadow on the array was calculated and used in the determination of the global radiation on the array. The PV blanket shape and structure dimension were optimized to achieve a configuration which maximizes the specific power (W/kg). The optimization was performed for four types of PV blankets (Si, GaAs/Ge, GaAs CLEFT, and amorphous Si) and four types of structure materials (Carbon composite, Aramid Fiber composite, Aluminum, and Magnesium). The results show that the catenary shape of the PV blanket, which produces the highest specific power, corresponds to zero end angle at the base with respect to the horizontal. The tent angle is determined by the combined effect of the array structure specific mass and the PV blanket output power. The combination of carbon composite structural material and GaAs CLEFT solar cells produce the highest specific power. The study was carried out for two sites on Mars corresponding to the Viking Lander locations. The designs were also compared for summer, winter, and yearly operation.

Crutchik, M.↗

DOE OSTI2018

Multiscale topology optimization using neural network surrogate models

In this study, we are concerned with optimization of macroscale elastic structures that are designed utilizing spatially varying microscale metamaterials. The macroscale optimization is accomplished using gradient-based nonlinear topological optimization. But instead of using density as the optimization decision variable, the decision variables are the multiple parameters that define the local microscale metamaterial. This is accomplished using single layer feedforward Gaussian basis function networks as a surrogate models of the elastic response of the microscale metamaterial. The surrogate models are trained using highly resolved continuum finite element simulations of the microscale metamaterials and hence are significantly more accurate than analytical models e.g. classical beam theory. Because the derivative of the surrogate model is important for sensitivity analysis of the macroscale topology optimization, a neural network training procedure based on the Sobolev norm is described. Since the SIMP method is not appropriate for spatially varying lattices, an alternative method is developed to enable creation of void regions. Lastly, the efficacy of this approach is demonstrated via several examples in which the optimal graded metamaterial outperforms a traditional solid structure.

42 ENGINEERING↗

NASA NTRS1987

An approach to structure/control simultaneous optimization for large flexible spacecraft

This paper presents an approach to the simultaneous optimal design of a structure and control system for large flexible spacecrafts based on realistic objective function and constraints. The weight or total cost of structure and control system is minimized subject to constraints on the magnitude of response to a given disturbance involving both rigid-body and elastic modes. A nested optimization technique is developed to solve the combined problem. As an example, simple beam-like spacecraft under a steady-state white-noise disturbance force is investigated and some results of optimization are presented. In the numerical examples, the stiffness distribution, location of controller, and control gains are optimized. Direct feedback control and linear quadratic optimal controls laws are used with both inertial and noninertial disturbing force. It is shown that the total cost is sensitive to the overall structural stiffness, so that simultaneous optimization of the structure and control system is indeed useful.

Onoda, Junjiro↗

DOE OSTI2019

Optimization of turbine design in wind farms with multiple hub heights, using exact analytic gradients and structural constraints

Wind farms are generally designed with turbines of all the same hub height. If wind farms were designed with turbines of different hub heights, wake interference between turbines could be reduced, lowering the cost of energy (COE). This paper demonstrates a method to optimize onshore wind farms with two different hub heights using exact, analytic gradients. Gradient-based optimization with exact gradients scales well with large problems and is preferable in this application over gradient-free methods. Our model consisted of the following: a version of the FLOw Redirection and Induction in Steady-State wake model that accommodated three-dimensional wakes and calculated annual energy production, a wind farm cost model, and a tower structural model, which provided constraints during optimization. Structural constraints were important to keep tower heights realistic and account for additional mass required from taller towers and higher wind speeds. We optimized several wind farms with tower height, diameter, and shell thickness as coupled design variables. Our results indicate that wind farms with small rotors, low wind shear, and closely spaced turbines can benefit from having two different hub heights. A nine-by-nine grid wind farm with 70-meter rotor diameters and a wind shear exponent of 0.08 realized a 4.9% reduction in COE by using two different tower sizes. If the turbine spacing was reduced to 3 diameters, the reduction in COE decreased further to 11.2%. Allowing for more than two different turbine heights is only slightly more beneficial than two heights and is likely not worth the added complexity.

17 WIND ENERGY↗

NASA NTRSDate not supplied

Lightweight Thrust Chamber Assemblies using Multi-Alloy Additive Manufacturing and Composite Overwrap

Additive Manufacturing (AM) has brought significant design and fabrication opportunities for complex components with internal features such as liquid rocket engine thrust chambers not previously possible. This technology allows for significant cost savings and schedule reductions in addition to new performance optimization through weight reduction and increased margins. Specific to regeneratively-cooled combustion chambers and nozzles for liquid rocket engines, additive manufacturing offers the ability to form the complex internal coolant channels and the closeout of the channels to contain the high pressure liquid propellants with a single operation. Much of additive manufacturing development has focused on monolithic alloys using Laser Powder Bed Fusion (L-PBF), which do not allow for complete optimization of the structure. The National Aeronautics and Space Administration (NASA) completed feasibility of an AM bimetallic L-PBF GRCop-84 copper-alloy combustion chamber with an AM electron beam freeform Inconel 625 structural jacket under the Low Cost Upper Stage Propulsion (LCUSP) Project. A follow-on project called Rapid Analysis and Manufacturing Propulsion Technology (RAMPT) is under development to further expand large-scale multi-alloy thrust chambers while maturing composite overwrap technology for significant weight savings opportunities. The RAMPT project has three primary objectives: 1) Advancing blown powder Directed Energy Deposition (DED) to fabricate integral-channel large scale nozzles, 2) Develop composite overwrap technology to reduce weight and provide structural capability for thrust chamber assemblies, and 3) Develop bimetallic and multi-metallic additively manufactured radial and axial joints to optimize material performance. In addition to these primary manufacturing developments, analytical modeling efforts compliment the process development to simulate the AM processes to reduce build failures and distortions. The RAMPT project is also maturing the supply chain for various manufacturing processes described above in addition to L-PBF of GRCop-42. This paper will present an overview of the RAMPT project, the process development and hardware progress to date, material and hot-fire testing results, along with future developments.

Additive Manufacturing↗

NASA NTRS1990

Optimum design of a composite structure with ply-interleaving constraints

The application of composite materials to aircraft construction has provided the designer with increased flexibility. The orientation of plies can be tailored to provide additional aeroelastic performance unobtainable with an isotropic material. A tailored laminate is made up of plies of several orientations, usually 0 deg, 45 deg, -45 deg, and 90 deg. The direction of the 0 deg plies, does not need to be oriented with the leading edge, but can be varied to obtain a wide variety of structural properties. Also, the number of plies of each orientation varies from one zone to another on the planform. Thus, a thick laminate with mainly 0 deg plies may form the root zone, and a thinner laminate with mainly +45 deg plies may form the leading edge zone. Tailored laminates were designed using complicated optimization programs. Unfortunately, many tailored designs must be modified before they are manufactured. The modification adds weight and decreases performance. One type of modification is ply interleaving, an overlap of plies between zones on the laminate. These interleaves are added to ensure that zones with varying ply percentages can be connected without loss of strength. In this paper, the constraints needed to eliminate interleaves in the laminate optimization process will be described and implemented in a structural optimization problem. The method used has the potential to prevent changes to composite laminates late in the design cycle.

Wang, Bo Ping↗

DOE OSTI2019

Coupling Chemical Energy with Protein Conformational Changes to Translocate Small Molecules Across Membranes

EmrE is a small, homodimeric membrane transporter that exploits the established pH gradient across the E. coli inner membrane to export polyaromatic cations that might otherwise inhibit cellular growth. While herculean efforts through experimental studies have established many fundamental facts about the specificity and rate of substrate transport in EmrE, the low resolution of the available structures have hampered efforts to tie those findings to the EmrE coupling mechanism between proton and small molecule substrates. Here we present a full three-dimensional structure of EmrE optimized against available cyro-EM data to delineate the critical interactions by which EmrE regulates its conformation. We use the generated structural model to conduct equilibrium and nonequilibrium molecular dynamics simulations to probe EmrE dynamics under different substrate loading states, representing different states in the transport cycle. The model is stable under extended simulation, and reveals that water dynamics within the EmrE lumen change substantially with the loading state. The water dynamics cause hydrogen bonding networks to shift radically when the protonation states change for a pair of solvent-exposed glutamate residues (E14) within the lumen of the transporter, which are proposed to act as proton binding sites during the transport cycle. One specific hydrogen bond from a tyrosine (Y60) of one monomer to a glutamate (E14) on the opposite monomer is especially critical, as it locks the protein conformation when the glutamate is deprotonated. Furthermore, the hydrogen bond provided by Y60 lowers the pK a of the interacting glutamate relative to its partner on the opposite monomer such that it will protonate second, establishing the need for both glutamates to be protonated for the hydrogen bond to break and a substrate-free transition to take place.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

P‐Doping Modulated RuIr Nanoparticles Anchored on Co/N/C Catalysts with Improved Alkaline Hydrogen Evolution Activity and Stability

Achieving efficient and stable hydrogen evolution reactions in alkaline conditions is crucial for hydrogen production. In this study, a RuIr/Co (SA) NC-P catalyst featuring RuIr alloys alongside P-doping and CoNx sites is developed. RuIr alloying optimizes the electronic structure between Ru and Ir, promoting electron transfer from Ru to Ir. P-doping further modulates the electronic properties of RuIr alloys, optimizing hydrogen binding energy and weakening Ru─OH binding energy, facilitating rapid H 2 generation and OH ad transfer. Meanwhile, CoNx promotes water dissociation, providing a fast proton delivery path for RuIr alloys. The catalyst exhibits enhanced HER activity with a low overpotential of 20 mV at 10 mA cm −2 , a Tafel slope of 20.4 mV dec −1 , and a turnover frequency of 19.5 H 2 s −1 at 150 mV overpotential. Moreover, catalyst stability is improved 8 times by mitigating RuIr alloy dissolution/agglomeration via P-doping. In conclusion, this work introduces a promising approach for developing efficient and stable HER electrocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Identification of the Selective Sites for Electrochemical Reduction of CO to C 2+ Products on Copper Nanoparticles by Combining Reactive Force Fields, Density Functional Theory, and Machine Learning

Recent experiments have shown that CO reduction on oxide derived Cu nanoparticles (NP) are highly selective toward C 2+ products. However, understanding of the active sites on such NPs is limited, because the NPs have ~200 000 atoms with more than 10 000 surface sites, far too many for direct quantum mechanical calculations and experimental identifications. We show here how to overcome the computational limitation by combining multiple levels of theoretical computations with machine learning. This approach allows us to map the machine learned CO adsorption energies on the surface of the copper nanoparticle to construct the active site visualization (ASV). Furthermore, we identify the structural criteria for optimizing selective reduction by predicting the reaction energies of the potential determining step, $ΔE_{OCCOH}$, for the C 2+ product. Based on this structural criterion, we design a new periodic copper structure for CO reduction with a theoretical faradaic efficiency of 97%.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1995

Total-System Approach To Design And Analysis Of Structures

Paper presents overview and study of, and comprehensive approach to, multidisciplinary engineering design and analysis of structures. Emphasizes issues related to design of semistatic structures in environments in which spacecraft launched, underlying concepts applicable to other structures within unique terrestrial, marine, or flight environments. Purpose of study to understand interactions among traditionally separate engineering design disciplines with view toward optimizing not only structure but also overall design process.

Verderaime, V.↗

NASA NTRS1999

Performance and Feasibility Analysis of a Wind Turbine Power System for Use on Mars

A wind turbine power system for future missions to the Martian surface was studied for performance and feasibility. A C++ program was developed from existing FORTRAN code to analyze the power capabilities of wind turbines under different environments and design philosophies. Power output, efficiency, torque, thrust, and other performance criteria could be computed given design geometries, atmospheric conditions, and airfoil behavior. After reviewing performance of such a wind turbine, a conceptual system design was modeled to evaluate feasibility. More analysis code was developed to study and optimize the overall structural design. Findings of this preliminary study show that turbine power output on Mars could be as high as several hundred kilowatts. The optimized conceptual design examined here would have a power output of 104 kW, total mass of 1910 kg, and specific power of 54.6 W/kg.

Lichter, Matthew D.↗

NASA NTRS1993

Modal grammian approach to actuator and sensor placement for flexible structures

The problem of selecting optimal locations of actuators and sensors for the control of flexible structures is addressed. Novel geometrical and physical interpretations are given for both controllability and observability grammians which enhances the intuitive aspects of the actuator and sensor placement problem. The explicit form of controllability and observability grammians for flexible structures is used to define modal grammian coefficients, which provides the basis for an actuator and sensor placement technique. The relationship of the proposed metric to three different existing criteria are given. The method is demonstrated on a model of an experimental large flexible structure.

Lim, K. B.↗

DOE OSTI2017

Acceleration of the Particle Swarm Optimization for Peierls–Nabarro modeling of dislocations in conventional and high-entropy alloys

Dislocations are among the most important defects in determining the mechanical properties of both conventional alloys and high-entropy alloys. The Peierls-Nabarro model supplies an efficient pathway to their geometries and mobility. The difficulty in solving the integro-differential Peierls-Nabarro equation is how to effectively avoid the local minima in the energy landscape of a dislocation core. Among the other methods to optimize the dislocation core structures, we choose the algorithm of Particle Swarm Optimization, an algorithm that simulates the social behaviors of organisms. By employing more particles (bigger swarm) and more iterative steps (allowing them to explore for longer time), the local minima can be effectively avoided. But this would require more computational cost. The advantage of this algorithm is that it is readily parallelized in modern high computing architecture. We demonstrate the performance of our parallelized algorithm scales linearly with the number of employed cores.

36 MATERIALS SCIENCE↗