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NASA NTRS2016

Incorporation of Damage and Failure into an Orthotropic Elasto-Plastic Three-Dimensional Model with Tabulated Input Suitable for Use in Composite Impact Problems

A material model which incorporates several key capabilities which have been identified by the aerospace community as lacking in the composite impact models currently available in LS-DYNA(Registered Trademark) is under development. In particular, the material model, which is being implemented as MAT 213 into a tailored version of LS-DYNA being jointly developed by the FAA and NASA, incorporates both plasticity and damage within the material model, utilizes experimentally based tabulated input to define the evolution of plasticity and damage as opposed to specifying discrete input parameters (such as modulus and strength), and is able to analyze the response of composites composed with a variety of fiber architectures. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. The capability to account for the rate and temperature dependent deformation response of composites has also been incorporated into the material model. For the damage model, a strain equivalent formulation is utilized to allow for the uncoupling of the deformation and damage analyses. In the damage model, a diagonal damage tensor is defined to account for the directionally dependent variation of damage. However, in composites it has been found that loading in one direction can lead to damage in multiple coordinate directions. To account for this phenomena, the terms in the damage matrix are semi-coupled such that the damage in a particular coordinate direction is a function of the stresses and plastic strains in all of the coordinate directions. The onset of material failure, and thus element deletion, is being developed to be a function of the stresses and plastic strains in the various coordinate directions. Systematic procedures are being developed to generate the required input parameters based on the results of experimental tests.

Finite Element Method↗

DOE OSTI2026

Pyrodictium abyssi AbpX reveals a calcium-responsive family of microbial biomatrix proteins that form thermostable hydrogels

Evolutionary pressure on microbial communities propagating under extreme environmental conditions often results in unique structural adaptations to promote cell survival. In this work, we report an investigation of AbpX, a biomatrix protein identified in cultures of the hyperthermophilic archaeon Pyrodictium abyssi. Under ex vivo and in vitro conditions, AbpX assembles into a paracrystalline lattice composed of semiflexible fibrils. CryoEM analysis of recombinant AbpX fibrils reveals that the precursor protein polymerizes through donor strand complementation (DSC), a process previously reported for chaperone-usher fimbriae in Gram-negative bacteria. Unlike the latter DSC protein polymers, AbpX undergoes chaperone-free polymerization in the presence of calcium ions, which are sequestered at the donor strand-acceptor groove interface between protomers in the fibril. Using a combination of cryoEM and crystallographic information, a structural model is proposed for the AbpX lattice that provides insight into its potential role in biofilm formation. These findings suggest that calcium ion coordination may contribute to fibril assembly and preorganize fibrils for incorporation into the protein lattice. Bioinformatic analysis indicates that AbpX exemplifies a distinct and broadly distributed clade of calcium ion responsive biomatrix proteins within the TasA superfamily that can be fabricated into hydrogel biomaterials in vitro under environmentally benign conditions.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1987

Potential surfaces for O atom-polymer reactions

Ab initio quantum chemistry methods are used to study the energetics of interactions of O atoms with organic compounds. Polyethylene (CH2)n has been chosen as the model system to study the interactions of O(3P) and O(1D) atoms with polymers. In particular, H abstraction is investigated and polyethylene is represented by a C3 (propane) oligomeric model. The gradient method, as implemented in the GRADSCF package of programs, is used to determine the geometries and energies of products and reactants. The saddle point, barrier geometry is determined by minimizing the squares of the gradients of the potential with respect to the internal coordinates. To correctly describe the change in bonding during the reaction at least a two configuration MCSCF (multiconfiguration self consistent field) or GVB (generalized valence bond) wave function has to be used. Basis sets include standard Pople and Dunning sets, however, increased with polarization functions and diffuse p functions on both the C and O atoms. The latter is important due to the O(-) character of the wave function at the saddle point and products. Normal modes and vibrational energy levels are given for the reactants, saddle points and products. Finally, quantitative energetics are obtained by implementing a small CAS (complete active space) approach followed by limited configuration interaction (CI) calculations. Comparisons are made with available experimental data.

Laskowski, B. C.↗

DOE OSTI2025

CO 2 Capture Characteristics of Hyperbranched Poly(alkylene imine): A Molecular Dynamics Simulation Approach

This study explores the CO 2 capture characteristics of hyperbranched poly(ethylenimine) (HB-PEI) and poly- (propyleneimine) (HB-PPI) through molecular dynamics simulations using density functional theory-calibrated force fields. Key features such as density, free volume, glass transition temperature, CO 2 /H 2 O distribution, and molecular diffusion are systematically investigated to elucidate structure−function relationships under dry and hydrated conditions. HB-PEI demonstrates a slightly higher density and lower free volume compared to HB-PPI yet shows superior CO 2 capture due to the high amine concentration. Glass transition analysis indicates a higher thermal mobility in HBPEI, enhancing the CO 2 diffusivity. Pair correlation and coordination analyses confirm a stronger affinity of CO 2 with primary and secondary amines, particularly in hydrated environments where water competes with CO 2 for binding sites. Despite its more compact structure, HB-PEI outperformed HB-PPI in CO 2 and H 2 O transport, as confirmed by higher diffusion coefficients across all hydration levels. These findings highlight a critical balance among polymer architecture, amine accessibility, and hydration in designing next-generation solid amine sorbents for efficient direct air capture applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

Impact↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

Impact↗

DOE OSTI2026

Dataset_for_Conserved_macromolecular_architecture_of_Poplar_secondary_cell_walls_revealed_by_ssNMR_and_atomistic_modeling

This dataset contains solid-state 13C NMR data and atomistic molecular dynamics simulation files supporting the study of nanoscale secondary cell wall architecture across 13 genetically diverse Populus trichocarpa genotypes grown under uniform greenhouse conditions in 13C-enriched CO2 atmospheres (~89% 13C enrichment).The dataset contains two collections of solid-state 13C NMR data. (1) 200 MHz data (Bruker Avance III HD, 4 mm HX probe, 10 kHz MAS): raw Bruker TopSpin experiment folders and DMFIT-exported ascii spectra for selective and non-selective 1D 13C-13C spin diffusion experiments (3000 ms mixing) used to quantify inter-polymer spatial proximities, and short-mixing (1 ms) reference spectra used for polymeric abundance quantification by spectral deconvolution. (2) 600 MHz data (Bruker Avance III, 1.6 mm PhoenixNMR HXY probe, 30 kHz MAS): raw Bruker TopSpin experiment folders containing 2D CORD, 2D CP-INADEQUATE, and 13C/1H relaxation (T1, T1rho) experiments for all 13 genotypes, with processed Excel workbooks per experiment type. Molecular dynamics simulation code, coordinate files, and analysis scripts (NAMD/CHARMM/Python) for six atomistic cell wall models are included. Summarized ssNMR data are compiled into a single excel file and subjected to statistical analysis. Multivariate analysis code (PCA, Pearson correlation) and summary data are provided as excel worksheets and Jupyter notebooks (Python 3).

09 BIOMASS FUELS↗

NASA NTRS1972

Hydrodynamic stability of viscoelastic fluids - Importance of fluid model, overstability, and form of disturbance.

A linearized stability analysis has been applied to a fluid flowing in a gravity field between horizontal planes in Couette flow under conditions such that the temperature of the bottom plane exceeds that of the top. It is shown that, under conditions likely to be encountered with polymer solutions, oscillatory instabilities will not be controlling. Criteria are offered for ascertaining when an analysis based upon a second-order fluid model may be expected to yield physically meaningful results. It is also shown that, for the fluid model considered, critical conditions for stability are not changed when disturbances which vary in the flow direction are substituted for those which are a function of the coordinate transverse to the flow.

Mcintire, L. V.↗

NASA NTRS1995

Advanced High-Temperature Engine Materials Technology Progresses

The objective of the Advanced High Temperature Engine Materials Technology Program (HITEMP) is to generate technology for advanced materials and structural analysis that will increase fuel economy, improve reliability, extend life, and reduce operating costs for 21st century civil propulsion systems. The primary focus is on fan and compressor materials (polymer-matrix composites--PMC's), compressor and turbine materials (superalloys, and metal-matrix and intermetallic-matrix composites--MMC's and IMC's) and turbine materials (ceramic-matrix composites--CMC's). These advanced materials are being developed by in-house researchers and on grants and contracts. NASA considers this program to be a focused materials and structures research effort that builds on our base research programs and supports component-development projects. HITEMP is coordinated with the Advanced Subsonic Technology (AST) Program and the Department of Defense/NASA Integrated High-Performance Turbine Engine Technology (IHPTET) Program. Advanced materials and structures technologies from HITEMP may be used in these future applications. Recent technical accomplishments have not only improved the state-of-the-art but have wideranging applications to industry. A high-temperature thin-film strain gage was developed to measure both dynamic and static strain up to 1100 C (2000 F). The gage's unique feature is that it is minimally intrusive. This technology, which received a 1995 R&D 100 Award, has been transferred to AlliedSignal Engines, General Electric Company, and Ford Motor Company. Analytical models developed at the NASA Lewis Research Center were used to study Textron Specialty Materials' manufacturing process for titanium-matrix composite rings. Implementation of our recommendations on tooling and processing conditions resulted in the production of defect free rings. In the Lincoln Composites/AlliedSignal/Lewis cooperative program, a composite compressor case is being manufactured with a Lewis-developed matrix, VCAP. The compressor case, which will reduce weight by 30 percent and costs by 50 percent, is scheduled to be engine tested in the near future.

Source record↗

DOE OSTI2026

Ionic-content-driven restructuring of spirobisindane ionene networks: implications for mechanics, self-healing, and gas transport

Polymers of intrinsic microporosity (PIMs) offer exceptional gas permeability but remain brittle and susceptible to physical aging, limiting their durability in separation applications. Here, we introduce a reconfigurable microporous polymer network that uniquely integrates permanent PIM microporosity with autonomous, intrinsic self-healing driven by imidazolium-based ionic motifs. Spirobisindane units generate the intrinsic free-volume architecture, while an imidazolium-containing polyamide ionene supplies dynamic ionic and hydrogen-bonding interactions that reorganize under mild activation. Incorporation of imidazolium-based ionic liquids further tunes cohesion, mobility, and densification, enabling the network to relax, re-associate, and retain microporosity without structural collapse. Through a comprehensive multiscale approach combining spectroscopy, scattering, thermal and mechanical characterization with all-atom molecular dynamics and density functional theory calculations, we elucidate how ionic content, as a single control parameter that reshapes free-volume distributions, modulates local coordination environments, and governs relaxation and healing kinetics. At intermediate ionic loadings, the networks achieve rapid, repeatable self-healing while maintaining CO$_2$ selectivity, demonstrating an optimal balance between segmental mobility and structural integrity. By establishing how hierarchical ionic interactions couple structure, dynamics, and transport in microporous ionene networks, this work provides generalizable design rules for adaptive soft-matter systems that require simultaneous mechanical resilience, reconfigurability, and selective gas transport.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Molecular dynamics based study on the effects of cation size on the local structure and diffusion in polymerized ionic liquids

We have used coarse-grained molecular dynamics simulations to understand the effect of cation size on ion diffusion in polymerized ionic liquids at temperatures well above the glass transition temperature of the polymers. We investigated dependencies of the diffusion constant on the cation radius and static dielectric constant and interpreted these results in terms of underlying structural changes, and decoupling phenomenon. We have found non-monotonic effects of the cation radius on the diffusion constant, with a maximum at an intermediate radius resulting from two different size dependent effects. Changes in the radial distribution functions characterizing spatial distribution of cations with respect to anions result in a monotonic increase in the coordination number. This yields an increase in the effective interaction energy as a function of cation radius, which can explain the decrease in the diffusion constant. This increase is counteracted at small cation radii by a corresponding increase in decoupling of cation and anion dynamics. In addition, the diffusion constant is found to increase on increasing the static dielectric constant for all radii of the cations. These results highlight the significant role of decoupling in designing polymerized ionic liquids with an enhanced diffusion constant of cations.

Gillespie, Colin [ORNL] (ORCID:0000000320287080)↗

NASA NTRS2003

Failure Criteria for FRP Laminates in Plane Stress

A new set of six failure criteria for fiber reinforced polymer laminates is described. Derived from Dvorak's fracture mechanics analyses of cracked plies and from Puck's action plane concept, the physically-based criteria, denoted LaRC03, predict matrix and fiber failure accurately without requiring curve-fitting parameters. For matrix failure under transverse compression, the fracture plane is calculated by maximizing the Mohr-Coulomb effective stresses. A criterion for fiber kinking is obtained by calculating the fiber misalignment under load, and applying the matrix failure criterion in the coordinate frame of the misalignment. Fracture mechanics models of matrix cracks are used to develop a criterion for matrix in tension and to calculate the associated in-situ strengths. The LaRC03 criteria are applied to a few examples to predict failure load envelopes and to predict the failure mode for each region of the envelope. The analysis results are compared to the predictions using other available failure criteria and with experimental results. Predictions obtained with LaRC03 correlate well with the experimental results.

Davila, Carlos G.↗

NASA NTRS2012

Processes that Drove the Transition from Chemistry to Biology: Concepts and Evidence

Two properties are particularly germane to the transition from chemistry to biology. One is the emergence of complex molecules (polymers) capable of performing non-trivial functions, such as catalysis, energy transduction or transport across cell walls. The other is the ability of several functions to work in concert to provide reproductive advantage to systems hosting these functions. Biological systems exhibit these properties at remarkable levels of efficiency and accuracy in a way that appears effortless. However, dissection of these properties reveals great complexities that are involved. This opens a question: how a simple, ancestral system could have acquired the required properties? Other questions follow. What are the chances that a functional polymer emerges at random? What is the minimum structural complexity of a polymer to carry out a function at a reasonable level of efficiency? Can we identify concrete, protobiologically plausible mechanisms that yield advantageous coupling between different functions? These and similar questions are at the core of the main topic of this session: how soulless chemistry became life? Clearly, we do not have complete answers to any of these questions. However, in recent years a number of new and sometimes unexpected clues have been brought to light. Of particular interest are proteins because they are the main functional polymers in contemporary cells. The emergence of protein functions is a puzzle. It is widely accepted that a well ]defined, compact structure (fold) is a prerequisite for function. It is equally widely accepted that compact folds are rare among random amino acid polymers. Then, how did protein functionality start? According to one hypothesis well folded were preceded by their poorly folded, yet still functional ancestors. Only recently, however, experimental evidence supporting this hypothesis has been presented. In particular, a small enzyme capable of ligating two RNA fragments with the rate of 106 above background was evolved in vitro. This enzyme does not look like any contemporary protein. It is very flexible and its structure is kept together just by a single salt bridge between a charged residue and a coordinating zinc. A similar picture emerges from studies of simple transmembrane channels that mimic those in ancestral cells. Again, they are extremely flexible and do not form a conventional pore. Yet, they efficiently mediate ion transport. Studies on simple proteins that are on-going in several laboratories hold promise of revealing crucial links between chemical and biological catalysis and other ubiquitous cell functions. Interaction between composition, growth and division of protobiologically relevant vesicles and metabolic reactions that they encapsulate is an example of coupling between simple functions that promotes reproduction and evolution. Recent studies have demonstrated possible mechanisms by which vesicles might have evolved their composition from fatty acids to phospholipids, thus facilitating a number of new cellular functions. Conversely, it has been also demonstrated that an encapsulated metabolism might drive vesicle division. These are, again, examples of processes that might have driven the transition from chemistry to biology.

Pohorille, Andrew↗

NASA NTRS1989

A 3D visualization system for molecular structures

The properties of molecules derive in part from their structures. Because of the importance of understanding molecular structures various methodologies, ranging from first principles to empirical technique, were developed for computing the structure of molecules. For large molecules such as polymer model compounds, the structural information is difficult to comprehend by examining tabulated data. Therefore, a molecular graphics display system, called MOLDS, was developed to help interpret the data. MOLDS is a menu-driven program developed to run on the LADC SNS computer systems. This program can read a data file generated by the modeling programs or data can be entered using the keyboard. MOLDS has the following capabilities: draws the 3-D representation of a molecule using stick, ball and ball, or space filled model from Cartesian coordinates, draws different perspective views of the molecule; rotates the molecule on the X, Y, Z axis or about some arbitrary line in space, zooms in on a small area of the molecule in order to obtain a better view of a specific region; and makes hard copy representation of molecules on a graphic printer. In addition, MOLDS can be easily updated and readily adapted to run on most computer systems.

Green, Terry J.↗

NASA NTRS2017

Incorporation of Failure Into an Orthotropic Three-Dimensional Model with Tabulated Input Suitable for Use in Composite Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased use in the aerospace and automotive communities. The aerospace community has identified several key capabilities which are currently lacking in the available material models in commercial transient dynamic finite element codes. To attempt to improve the predictive capability of composite impact simulations, a next generation material model is being developed for incorporation within the commercial transient dynamic finite element code LS-DYNA. The material model, which incorporates plasticity, damage and failure, utilizes experimentally based tabulated input to define the evolution of plasticity and damage and the initiation of failure as opposed to specifying discrete input parameters such as modulus and strength. The plasticity portion of the orthotropic, three-dimensional, macroscopic composite constitutive model is based on an extension of the Tsai-Wu composite failure model into a generalized yield function with a non-associative flow rule. For the damage model, a strain equivalent formulation is used to allow for the uncoupling of the deformation and damage analyses. In the damage model, a semi-coupled approach is employed where the overall damage in a particular coordinate direction is assumed to be a multiplicative combination of the damage in that direction resulting from the applied loads in various coordinate directions. For the failure model, a tabulated approach is utilized in which a stress or strain based invariant is defined as a function of the location of the current stress state in stress space to define the initiation of failure. Failure surfaces can be defined with any arbitrary shape, unlike traditional failure models where the mathematical functions used to define the failure surface impose a specific shape on the failure surface. In the current paper, the complete development of the failure model is described and the generation of a tabulated failure surface for a representative composite material is discussed.

Impact↗

NASA NTRSDate not supplied

Experimental Calibration of Flow Rule Coefficients for LS-Dyna Mat_213

Composite materials have become a popular choice in aerospace engineering applications due to their low weight, high specific stiffness, high specific energy absorption, and economic synthesis. As use of composite materials has proliferated, the need for accurate simulation under extreme loading conditions is of increasing importance. *MAT_213 is a tabulated plasticity and damage material model in LS-DYNA designed for such use cases. To account for the nonlinear material response, a plasticity algorithm is used, which employs a non-associative flow rule with coefficients requiring experimental calibration. This work outlines an experimental methodology for calibrating these coefficients using the macroscopic stress-strain response and microscopic in-plane strain measurements from coupon scale experiments. The model material used for the development and demonstration of this methodology is a plain weave woven fabric with T300 carbon fiber tows in the warp direction and Kevlar© 49 fiber tows in the weft direction, and an Epon© 828/Epikure© 3223 thermoset epoxy matrix. Coupon-scale tensile testing performed at multiple fiber angles (carbon fibers oriented 0º, 22.5º, 45º, 67.5º, and 90º relative to the loading axis) provides data for multiple calibration processes. The measured plastic strain increments in the principal material coordinate are used to set limits for ratios between flow rule coefficients. The identified ranges are used to bound the search for a set of coefficients, leading to convergence of different coupon responses in the effective stress – effective plastic strain space. Flow rule coefficients found by this methodology are then used as (i) input for LS-DYNA simulations of uniaxial tension coupon tests at varying fiber angles, and (ii) comparison of predicted values for the plastic Poisson’s ratio in global coordinates with the experimentally measured one for all off-axis orientations. These results are quantitatively and qualitatively compared to macroscopic stress-strain curves and experimental strain components. The conformity of the experimentally measured quantities with those derived from the simulations provide a means for assessing the quality of calibrated coefficients.

Polymer Matrix Composites↗

NASA NTRS2008

Multiscale Computer Simulation of Failure in Aerogels

Aerogels have been of interest to the aerospace community primarily for their thermal properties, notably their low thermal conductivities. While such gels are typically fragile, recent advances in the application of conformal polymer layers to these gels has made them potentially useful as lightweight structural materials as well. We have previously performed computer simulations of aerogel thermal conductivity and tensile and compressive failure, with results that are in qualitative, and sometimes quantitative, agreement with experiment. However, recent experiments in our laboratory suggest that gels having similar densities may exhibit substantially different properties. In this work, we extend our original diffusion limited cluster aggregation (DLCA) model for gel structure to incorporate additional variation in DLCA simulation parameters, with the aim of producing DLCA clusters of similar densities that nevertheless have different fractal dimension and secondary particle coordination. We perform particle statics simulations of gel strain on these clusters, and consider the effects of differing DLCA simulation conditions, and the resultant differences in fractal dimension and coordination, on gel strain properties.

Good, Brian S.↗

NASA NTRS1999

Composite Nozzle/Thrust Chambers Analyzed for Low-Cost Boosters

The Low Cost Booster Technology Program is an initiative to minimize the cost of future liquid engines by using advanced materials and innovative designs, and by reducing engine complexity. NASA Marshall Space Flight Center s 60K FASTRAC Engine is one example where these design philosophies have been put into practice. This engine burns a liquid kerosene/oxygen mixture. It uses a one-piece, polymer composite thrust chamber/nozzle that is constructed of a tape-wrapped silica phenolic liner, a metallic injector interface ring, and a filament-wound epoxy overwrap. A cooperative effort between NASA Lewis Research Center s Structures Division and Marshall is underway to perform a finite element analysis of the FASTRAC chamber/nozzle under all the loading and environmental conditions that it will experience during its lifetime. The chamber/nozzle is a complex composite structure. Of its three different materials, the two composite components have distinctly different fiber architectures and, consequently, require separate material model descriptions. Since the liner is tape wrapped, it is orthotropic in the nozzle global coordinates; and since the overwrap is filament wound, it is treated as a monoclinic material. Furthermore, the wind angle on the overwrap varies continuously along the length of the chamber/nozzle.

Sullivan, Roy M.↗