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At least 199 records · Page 11

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DOE OSTI2024

Optimizing high energy density sulfur cathodes: A multivariate approach to electrode formulation and processing

Lithium-sulfur (Li-S) batteries involve complex solid-liquid-solid phase transformations during both discharging and charging processes, where cathode materials, formulation, and structure play a crucial role. Here, a design of experiments (DoE) methodology and an empirical model are developed to systematically explore the interactions and trade-offs among cathode factors and process variables, and to obtain generalizable effects estimates for the multivariate system. Compared to the conventional one-factor-at-a-time (OFAT) approach, this work demonstrates advantages in both efficiency and accuracy by allowing the data to guide future research and decisions. Further, an optimized cathode formulation and processing parameters are predicted and validated experimentally, achieving over 1000 mAh g -1 in discharge capacity and improved cycling under practical lean electrolyte (4 µL mg -1 S) and high S-loading cathodes (>4 mg cm -2 ) conditions. The optimized cathode was scaled up and assembled into Li-S pouch cells, achieving 316 Wh kg -1 in cell-level energy, proving that the comprehensive and rigorous framework for optimizing complex systems with DoE leads to improved performance in a practical pouch cell system.

25 ENERGY STORAGE↗

DOE OSTI2024

Anti-symmetric and positivity preserving formulation of a spectral method for Vlasov-Poisson equations

We analyze the anti-symmetric properties of a spectral discretization for the one-dimensional Vlasov-Poisson equations. The discretization is based on a spectral expansion in velocity with the symmetrically weighted Hermite basis functions, central finite differencing in space, and an implicit Runge Kutta integrator in time. The proposed discretization preserves the anti-symmetric structure of the advection operator in the Vlasov equation, resulting in a stable numerical method. We apply such discretization to two formulations: the canonical Vlasov-Poisson equations and their continuously transformed square-root representation. The latter preserves the positivity of the particle distribution function. We derive analytically the conservation properties of both formulations, including particle number, momentum, and energy, which are verified numerically on the following benchmark problems: manufactured solution, linear and nonlinear Landau damping, two-stream instability, bump-on-tail instability, and ion-acoustic wave.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

Minimized aging of isocyanurate-based rigid cellular foams for buildings through tailored barrier facers and optimized formulation

The thermal resistivity (h·ft 2 ·°F/Btu/in.) of closed-cell rigid foam insulation materials significantly decreases over time. Diffusion-tight facers are designed to significantly enhance initial thermal resistivity and long-term thermal performance by preventing gas diffusion into the foam cells and inhibiting the escape of low thermal conductivity blowing agents. In addition to the gas diffusion property of the facer film, adhesion between the foam and the facer is crucial for achieving diffusion-tight bonding. Here, this study addresses the challenge of thermal aging by investigating how facer film properties and foam formulation influence the durability of thermal performance. A systematic evaluation was conducted to understand the effects of polymeric barrier films, surface treatments, facer coverage, and foam matrix rigidity on thermal resistivity over time. Key findings reveal that diffusion-tight facers, particularly those with metallized layers and compatible heat seal layers, significantly reduce gas exchange and improve foam-facer adhesion. The optimized system, incorporating barrier facers and a tailored polyisocyanurate foam formulation, achieved initial and aged thermal resistivity values after 200 days of approximately 8.3 and 7.4 h ft 2 ·°F/Btu/in., respectively representing only a 10 % reduction compared to a 17 % reduction observed in control samples without facers. Notably, polyurethane spray foams with facers exhibited only a 4 % reduction in thermal resistivity, compared to a 23 % decrease in control samples, demonstrating nearly six times better retention of thermal performance. This innovative facer technology presents a promising solution for reducing energy costs and represents a significant advancement in optimizing energy management for building envelopes in future technologies. This technology can also be adapted for other applications that necessitate the preservation of long-term thermal performance.

Wanasinghe, Shiwanka Vidarshi [Oak Ridge National ↗

DOE OSTI2025

A nonhydrostatic formulation for MPAS-Ocean

The Model for Prediction Across Scales-Ocean (MPAS-Ocean) is an open-source, global ocean model and is one component of a family of climate models within the MPAS framework, including atmosphere, sea-ice, and land-ice models. Here, in this work, a new formulation for the ocean model is presented that solves the nonhydrostatic, incompressible Boussinesq equations on an unstructured, staggered, z-level grid. The introduction of this nonhydrostatic capability is necessary for the resolution of internal wave dynamics and large eddy simulations. Compared to the standard, hydrostatic formulation, a nonhydrostatic pressure solver and a vertical momentum equation are added, where the PETSc (Portable Extensible Toolkit for Scientific Computation) library is used for the inversion of a large sparse system for the nonhydrostatic pressure. Numerical results on a stratified seiche, internal solitary wave, overflow and lock-exchange test cases are presented, and the parallel efficiency of the code is evaluated using up to 1024 processors.

3D Poisson equation↗

DOE OSTI2025

A nonhydrostatic formulation for MPAS-Ocean

3D Poisson equation↗

DOE OSTI2025

Mixed-Integer Linear Programming Formulation with Embedded Machine Learning Surrogates for the Design of Chemical Process Families

In previous work, we introduced process family design. The main idea is to design a platform of common elements, and, allowing us to capture additional cost savings, simultaneously design a family of processes, and reducing both engineering and deployment timelines. We formulate this as an optimization problem, specifically a nonlinear generalized disjunctive program (GDP). We have proposed two approaches for reformulating and solving this problem: one based on full-discretization of the design space and one that uses Machine Learning (ML) surrogates to replace the nonlinear process models. Using ML surrogates to predict required system costs and performance indicators allows us to reformulate the nonlinearities in the GDP generate an efficient MILP formulation. In this work, we apply the ML surrogate approach to two case studies. One case study involves designing a family of carbon capture systems to cover a set of different flue gas flow rates and inlet CO 2 concentrations, where we consider the absorber and stripper as common unit module types. The second case study focuses on a water-desalination process, where we design a family of these processes for a variety of salt concentrations and flow rates. In both of these case studies, we demonstrate a scalable optimization approach that enables the design of multiple processes simultaneously, reducing the time-to-market and overall costs by maximizing the cost savings due to both economies of scale and economies of numbers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Formulation of Conductive Inks for DIW Printed Battery Electrodes

Ink formulations for DIW printing of Li ion battery electrodes were optimized for high conductivity, surface area and printability. Our focus is particularly on optimizing Li-ion battery electrodes for low temperature applications by 3-D printing the cathodes into high surface area shapes. The sluggish kinetics of ion transport at the solid-electrolyte phase boundary can be a major problem in batteries at low temperatures, so optimizing for ion transport can help combat these issues. Two families of DIW ink were investigated; aqueous conductive polymer suspension with graphene nano platelets (GNP) ink, and “oil in water” graphene oxide (GO) micro emulsion ink which carbonizes to an open cell graphene aerogel. By iterative formulation changes, the conductivity of PEDOT:PSS based ink was increased over tenfold, and stiffness of GO emulsion ink was increased to provide better printability without sacrificing porosity.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Tightest Mixed-Integer Programming Formulations for Quadratic SCUC Optimization

In this project, we developed new, tighter Mixed-Integer Programming (MIP) formulations for the combined Alternating Current (AC) Security-Constrained Unit Commitment (SCUC) and Security-Constrained Optimal Power Flow (SCOPF). The work addresses a critical challenge in power system operations: efficiently determining which generation units to commit and how to optimally dispatch them while maintaining network reliability constraints for both normal and contingency scenarios. Our efforts: 1. Advance the Understanding of SCUC/SCOPF Modeling: By introducing tighter MIP formulations and leveraging cutting-edge optimization tools (Julia/JuMP, PowerModels.jl), this project has pushed forward the state of the art in efficient power systems scheduling. 2. Enhance Technical and Economic Feasibility: The methods developed provide more accurate and potentially faster solutions to large-scale, realistic scheduling and dispatch problems in electric power systems, which can translate into improved reliability and potentially lower costs for grid operations. 3. Benefit to the Public: Greater efficiency in power system operations leads to cost savings for utilities and end-users. Improved reliability and integration of advanced modeling approaches can facilitate the adoption of clean energy resources and better accommodate uncertainties in renewable generation. Because this technology could impact bulk power markets and reliability, these innovations have far-reaching public benefits in terms of cost savings, reliability, and sustainability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1967

Cartesian formulation of membrane theory.

Cartesian formulation of membrane theory, discussing equations of equilibrium, strain energy, variation formulation and boundary conditions

CARTESIAN COORDINATE↗

NASA NTRS1973

Hybrid coordinate formulation used for the design of attitude control systems for flexible spacecraft

Formulation combines certain advantages of discrete and distributed coordinates by using both simultaneously. In report summarizing method, theoretical development is extended as necessary for applications of practical interest. Explicit analyses are presented in sufficient detail to establish utility in flexible space vehicle control system of hybrid coordinate formulation.

Likins, P. W.↗

NASA NTRS1972

The k-space formulation of the n-dimensional scattering problem

The n-dimensional scattering problem is solved by means of a k-space formulation of the field equations, thereby replacing the conventional integral equation formulation by a set of two algebraic equations in two unknowns in two spaces (the constitutive equation being an algebraic equation in x-space). These equations are solved by an iterative method with the aid of the fast Fourier transform (FFT) algorithm connecting the two spaces, requiring very simple initial approximations. Since algebraic and FFT equations are used, the number of arithmetic multiple-add operations and storage allocations required for a numerical solution are reduced from the order of N sq (for solving the matrix equations resulting from the conventional integral equations) to the order of N(log base 2 of N) and N, respectively (where N is the number of data points required for the specification of the problem). The advantage gained in speed and storage is thus of the order of N/log base 2 of N and N, respectively. This method is thus considerably more efficient than the conventional matrix method, and permits exact numerical solutions for much larger problems. Arguments are presented toward the view that the field equations are more fundamental in k-space. The details and some numerical results of the application of this method to the three-dimensional electromagnetic scattering problems are presented as an example.

Bojarski, N. N.↗

NASA NTRS1971

A Stability Analysis of Cylindrical Panels Using a Finite Element Formulation

A cylindrical finite element suitable for the linear stability analysis of cylindrical shells is developed. Energy principles and variational methods lead to a problem formulation which lends itself to physical interpretations of the governing matrices of the finite element. By properly grouping the terms which result from taking the second variation of the potential energy of the element, it is possible to identify three distinct types of matrices. The first matrix is the conventional stiffness matrix; the second is an initial stress stiffness matrix; and the third is an initial displacement stiffness matrix. With the assumption of linearity, the buckling problem is stated in terms of the classical linear real eigenvalue equation. This problem formulation was programmed on the CDC 6600 series computer. The computer program is used to analyze the buckling of a variety of structures. Columns, arches, flat plates and curved panels with and without cutouts are considered.

Snyder, R. E.↗

NASA NTRS1974

Lagrangian formulation of the one-dimensional Vlasov equation

A new formulation of the one-dimensional Vlasov equation is derived which is analogous to the Kalman-transformed cold-plasma equations. The equations are shown to yield nonsecular, nonlinear approximations to a source or boundary-value problem. It is suggested that the formulation may have other applications in nonlinear plasma theory.

Lewak, G. J.↗

NASA NTRS1975

Resonance line transfer with partial redistribution. IV - A generalized formulation for lines with common upper states. V - The solar Ca II lines

A generalized formulation is given for treating partial redistribution effects in transfer problems in resonance lines with common upper states. The formulation allows explicitly for the possibility that several spectral lines may arise in transitions from a given upper level to several sharp lower levels, including, for example, the ground state and metastable states. Line profiles for the Ca II H and K lines have been calculated, accounting for the partial frequency coherence of scattered photons. These profiles are compared with calculations made with identical atomic and atmospheric models but assuming complete redistribution. Very significant differences between the profiles obtained using these two different physical descriptions of the scattering process are found, and it is now apparent that the assumption of complete redistribution is a serious oversimplification of the actual physical situation. The results question the validity of equating brightness temperatures observed at K(sub 1) in stellar spectra with minimum temperatures in stellar chromospheres; it appears likely that such a procedure will systematically underestimate the value of T-min.

Milkey, R. W.↗

NASA NTRS1976

The small motor plume/material impingement test program at MSFC utilizing nine different propellant formulations (April and May 1974), section 2

The relative effects of several candidate SSRM propellant formulations and their plume impingement effects on HRSI and RCC materials were evaluated. Nine solid propellant formulations were tested. The selected propellant matrix allowed an evaluation of propellants with and without metal additives, with and without burning rate catalyst, and low (approximately 1927 C) and high (approximately 2649 C) combustion temperatures. Motors were fired at a simulated SRB staging altitude of 3.96 km (130,000 ft) (nominal). The altitude pressure was predicted to drop approximately 0.6 km (20,000 ft) during a motor firing. All motors were loaded with 1.8 to 2.3 kg (4 to 5 lb) of propellant and burned for approximately 2 s.

Source record↗

NASA NTRS1976

A unique formulation of elastic airplane longitudinal equations of motion

Control-configured vehicle technology has increased the demand for detailed analysis of dynamic stability and control, handling and ride qualities, and control system dynamics at early stages of preliminary design. An approximate, but reasonably accurate, set of equations of motion are needed for these early analyses. Such a formulation is developed for the longitudinal dynamics of elastic airplanes. It makes use of only rigid-body aerodynamic stability derivatives in formulating the forces and moments due to elastic motion. Verification of accuracy using data for the B-1 airplane shows very good agreement. Frequencies and damping ratios of the coupled modes corresponding to complex roots of the characteristic equations agree closely with four symmetric elastic modes included.

Swaim, R. L.↗

NASA NTRS1976

Proposed powered explicit guidance thrust integrals derivation/implementation. Mission planning, mission analysis and software formulation

A new exoatmospheric, powered explicit guidance (PEG) thrust integral formulation and a simple method of implementation are presented. The new thrust integral formulation is significantly simpler than that currently used in PEG. Preliminary estimates indicate a computer storage savings of 220 words, which is approximately 10 percent of the current PEG ascent program. Alternate methods of implementation that could produce even more savings are noted.

Jaggers, R. F.↗

NASA NTRS1976

Mission planning, mission analysis and software formulation. Level C requirements for the shuttle mission control center orbital guidance software

The formulation of Level C requirements for guidance software was reported. Requirements for a PEG supervisor which controls all input/output interfaces with other processors and determines which PEG mode is to be utilized were studied in detail. A description of the two guidance modes for which Level C requirements have been formulated was presented. Functions required for proper execution of the guidance software were defined. The requirements for a navigation function that is used in the prediction logic of PEG mode 4 were discussed. It is concluded that this function is extracted from the current navigation FSSR.

Langston, L. J.↗