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NASA NTRS1989

Application of recursive manipulator dynamics to hybrid software/hardware simulation

Computer simulations of robotic mechanisms have traditionally solved the dynamic equations of motion for an N degree of freedom manipulator by formulating an N dimensional matrix equation combining the accelerations and torques (forces) for all joints. The use of an alternative formulation that is strictly recursive is described. The dynamic solution proceeds on a joint by joint basis, so it is possible to perform inverse dynamics at arbitrary joints. The dynamic formulation is generalized with respect to both rotational and translational joints, and it is also directly extendable to branched manipulator chains. A hardware substitution test is described in which a servo drive motor was integrated with a simulated manipulator arm. The form of the dynamic equation permits calculation of acceleration given torque or vice versa. Computing torque as a function of acceleration is required for the hybrid software/hardware simulation test described. For this test, a joint servo motor is controlled in conjunction with the simulation, and the dynamic torque on the servo motor is provided by a load motor on a common driveshaft.

Hill, Christopher J.↗

DOE OSTI2025

Mechanisms of direct and converse piezoelectricity in ferroelectric polymers

Within the linear regime of mechanical and electrical responses, it is commonly accepted that direct and converse piezoelectric coefficients should be the same. However, we observed a consistently higher converse d 31 (∼54 pm/V) than the direct d 31 (∼42 pC/N) for a quenched, stretched, annealed, and electrically poled poly(vinylidene fluoride-co-trifluorethylene) [P(VDF-TrFE)] 52/48 mol.% sample (abbreviated as coP-52/48QSAP). On the contrary, the direct and converse d 31 values were the same for coP-65/35QSAP and coP-55/45QSAP. Small-angle X-ray scattering results showed that coP-52/48QSAP had a higher amount of relaxor-like secondary crystals (SCs) in the oriented amorphous fraction (OAF) (SC OAF ) than coP-55/45QSAP and coP-65/35QSAP. To explain the experimental observation, we performed molecular dynamics (MD) simulation of the pure PVDF (without TrFE) to estimate direct and converse piezoelectricity for the PVDF OAF. Based on the MD simulation, the direct d 31 had a plateau value around 350 pC/N for the transverse (i.e., along the chain direction) strain up to 1 %, whereas the simulated converse d 31 could be lower (for electric field E < 0.8 MV/m), equal (for E = 0.8 MV/m), or higher (for E > 0.8 MV/m) than the direct d 31 , depending on the poling electric field. From the MD simulation, both mechano-electrostriction and electrostatic interaction were identified in the OAF as the driving force for enhanced piezoelectricity in ferroelectric PVDF. In conclusion, when ferroelectric domains were formed in the OAF by electric poling, the simulated converse d 31 became higher than the direct d 31 . Combining both experimental and MD simulation results, the higher converse d 31 than direct d 31 for coP-52/48QSAP was understood qualitatively.

36 MATERIALS SCIENCE↗

NASA NTRS1992

Size effects in models for mechanically-stressed protein crystals and aggregates

As protein aggregates increase in size, they become easier to disrupt mechanically. Using the scaling properties of models proposed to govern protein aggregation, the effect of thermal vibrations and gravity are investigated as deforming forces. For typical protein assemblies made of 30 A proteins, the assembled diameter must remain less than 100-10,000 times the molecular radius to survive in finite thermal and gravity fields. The analysis predicts the following experimental outcomes: (1) reductions in gravitational strain should favor larger protein aggregates; (2) in comparing the aggregate stability of different proteins, the addition of peptide chains should stabilize against thermal strain, but should not affect gravitational strain; (3) critical aggregate sizes should show significant (exponential) sensitivity to cluster geometry, solution preparation and growth conditions. The analysis is extended to consider qualitative size effects in crystal damage during X-ray exposure.

Noever, David A.↗

DOE OSTI2025

Chain Flexibility and Structure of a Polyimide Copolymer: Revisiting the Freely Rotating Chain Model

Poly(4–4′-oxydiphenylene-pyromellitimide)-based polyimides─trade name Kapton─have wide-ranging engineering applications owing to their thermal and mechanical stability, but little is known about underlying chain-level characteristics. While theoretical models have conceptualized Kapton as inflexible polycyclic rods separated by freely rotating diphenyl ether hinge groups, the model’s core predictions remain untested and subtleties of the relaxation behavior are missed, which atomistic modeling can resolve. To these ends, we examine all-atom Kapton structures in crystalline and glassy amorphous configurations using a DFT-validated class II force field. Constructing amorphous configurations is challenging, as the fused-ring-containing backbone has slow relaxation dynamics and scaling suggestive of entanglements even in oligomers. In conclusion, we find larger backbone rearrangements of the linear polycyclic segments about ether groups that are consistent with the rod-hinge picture on the monomer scale, whereas a ring rotation analysis suggests partially flexible rod-like segments and involves multiple facile rotational relaxation modes.

Liesen, Nicholas T. [Lawrence Livermore National L↗

DOE OSTI2025

Microscopic insights into the solvation of polyethylene glycol chains in water: A machine learning potential approach

Polyethylene glycol (PEG) is a structurally simple, nontoxic, and water-soluble polymer widely utilized in medical and pharmaceutical applications. Notably, when a PEG chain is immersed in water, the surrounding water molecules play a key role in driving conformational changes of this macromolecule. In this study, we explore the solvation behavior of PEG under mechanical strain using molecular dynamics simulations, with an interatomic potential obtained from machine learning. Our focus is on the transition from the favored coil-like conformation to an extended one under external force. Through analyses of radial distribution functions, hydrogen bonding, and solvation dynamics, we uncover how mechanical stretching influences the local hydration environment. Furthermore, we disentangle the enthalpic and entropic contributions to the conformational stability of PEG in water. Surprisingly, our neural network potential model identifies dewetting of PEG C-atoms, and not water H-bonding with PEG O-atoms, as the main enthalpic driving force for the coiling of PEG in water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Substrate Effects on Electronic Properties of Atomic Chains

When the device size is reduced down to 0.07 micrometers, the number of dopant atoms in the channel will no longer be macroscopic, typically less than a hundred. A spatial distribution of these dopant atoms will fluctuate statistically from device to device even in identically designed devices, and this places a serious limitation for integration. It is, however, impractical to control dopant positions within atomic dimension. One fundamental solution to this problem is to create electronics with atomically precise, but preferably simple structures. Atomic chains, precise structures of adatoms created on an atomically regulated surface, are candidates for constituent components in future electronics. All the adatoms will be placed at designated positions on the substrate, and all the device structures will be precise, free from any deviations. It was predicted using the tight-binding calculation with universal parameters that silicon chains were metallic and magnesium chains were semiconducting regardless of the lattice spacing, and a possible doping method was also proposed. In these treatments, the substrate was assumed to serve as a non-interacting template holding the adatoms without a formation of chemical bonding with substrate atoms. However, this scheme may not be easy to implement experimentally. Adatoms will have to be fixed with a van der Waals force on the substrate, but the force is generally weak and an extremely low temperature environment has to be prepared to suppress their unwanted thermal displacement. It may be logical to seek a scheme to allow the adatoms to form chemical bonding with the substrate atoms and secure their positions. The substrate effects are studied in detail.

Yamada, Toshishige↗

NASA NTRS2010

Airborne Dust, "The Good Guy or the Bad Guy": How Much do We Know?

Processes in generating, transporting, and dissipating the airborne dust particles are global phenomena -African dust regularly reaching the Alps; Asian dust seasonally crossing the Pacific into North America, and ultimately the Atlantic into Europe. One of the vital biogeochemical roles dust storms play in Earth's ecosystem is routinely mobilizing mineral dust, as a source of iron, from deserts into oceans for fertilizing the growth of phytoplankton -the basis of the oceanic food chain. Similarly, these dust-laden airs also supply crucial nutrients for the soil of tropical rain forests, the so-called womb of life that hosts 50-90% of the species on Earth. With massive amounts of dust lifted from desert regions and injected into the atmosphere, however, these dust storms often affect daily activities in dramatic ways: pushing grit through windows and doors, forcing people to stay indoors, causing breathing problems, reducing visibility and delaying flights, and by and large creating chaos. Thus, both increasing and decreasing concentrations of doses result in harmful biological effects; so do the airborne dust particles to our Living Earth. Since 1997 NASA has been successfully launching a series of satellites - the Earth Observing System - to intensively study, and gain a better understanding of, the Earth as an integrated system. Through participation in many satellite remote-sensing/retrieval and validation projects over the years, we have gradually developed and refined the SMART (Surface-sensing Measurements for Atmospheric Radiative Transfer) and COMMIT (Chemical, Optical & Microphysical Measurements of In-situ Troposphere) mobile observatories, a suite of surface remote sensing and in-situ instruments that proved to be vital in providing high temporal measurements, which complement the satellite observations. In this talk, we will present SMART-COMMIT which has played key roles, serving as network or supersite, in major international research projects such as the Joint Aerosol Monsoon Experiment (JAMEX), a core element of the Asian Monsoon Years (AMY, 2008-2012). SMART-COMMIT deployments during 2008 AMY/JAMEX were conducted in northwestern China to characterize the properties of dust-laden aerosols. In 2009, SMART-COMMIT also participated in the JAMEX/RAJO-MEGHA (Radiation, Aerosol Joint Observations-Monsoon Experiment in the Gangetic-Himalayan Area; Sanskrit for Dust-Cloud) to study the aerosol properties, solar absorption and the associated atmospheric warming, and the climatic impact of elevated aerosols during the premonsoon season in South Asia. To fully characterize the properties of airborne dust in the field is an important but challenging task. In this seminar, we will present our recent measurements and retrievals of airborne dust properties.

Tsay, Si-Chee↗

DOE OSTI2026

Watching for light: An enterprise roadmap for trustworthy laser threat warning (LTW) to protect national assets

Comprehensive space force protection must include effective and trustworthy laser threat warning (LTW). Effective LTW will detect and characterize threats to space assets and thus enhance space deterrence. LTW must be trustworthy: able to categorize threats and non-threats by being both sensitive to true events and resistant to false alarms. Outside of the laboratory, the statistics and even the roles of lasers become unclear. In the chain of events leading to an attack, the laser may be the last link to be understood. Human situational awareness and informal reasoning must blend statistics with circumstantial evidence to visualize these chains before they are clear. This paper sets out an industrial model for an enterprise that will routinely produce trustworthy LTW. By incorporating psychology and economics, this enterprise can overcome the difficulties and perils of cooperation in networked defense and intelligence. This roadmap suggests how the enterprise can incentivize distracted actors with different goals to share what they know and coordinate what they do.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

NASA NTRS1985

Passive damping concepts for slender columns in space structures

An experimental and theoretical study of three different passive damping concepts is conducted for a slender member with partial rotational end restraints. Over a hundred full-scale natural vibration experiments were conducted to evaluate the effectiveness of mass-string, polyethylene tubing, and chain damping concepts. The damping properties obtained from the experiments were used in the approximate analyses based on the partial differential equation of motion for the problem. The comparison of the experimental and the theoretical deflection-time relations shows that the velocity-dependent damping model used in the theory is adequate. From the experimental results, the effect of end connection friction and induced axial forces on damping is identified. The definition of an efficiency index is proposed based on the damping ratio and the mass of a given passive damping device. Using this definition, the efficiencies of the three damping devices are compared. The polyethylene tubing concept resulted into a low damping efficiency.

Razzaq, Z.↗

NASA NTRS1998

Velocity, force, power, and Ca2+ sensitivity of fast and slow monkey skeletal muscle fibers

In this study, we determined the contractile properties of single chemically skinned fibers prepared from the medial gastrocnemius (MG) and soleus (Sol) muscles of adult male rhesus monkeys and assessed the effects of the spaceflight living facility known as the experiment support primate facility (ESOP). Muscle biopsies were obtained 4 wk before and immediately after an 18-day ESOP sit, and fiber type was determined by immunohistochemical techniques. The MG slow type I fiber was significantly smaller than the MG type II, Sol type I, and Sol type II fibers. The ESOP sit caused a significant reduction in the diameter of type I and type I/II (hybrid) fibers of Sol and MG type II and hybrid fibers but no shift in fiber type distribution. Single-fiber peak force (mN and kN/m2) was similar between fiber types and was not significantly different from values previously reported for other species. The ESOP sit significantly reduced the force (mN) of Sol type I and MG type II fibers. This decline was entirely explained by the atrophy of these fiber types because the force per cross-sectional area (kN/m2) was not altered. Peak power of Sol and MG fast type II fiber was 5 and 8.5 times that of slow type I fiber, respectively. The ESOP sit reduced peak power by 25 and 18% in Sol type I and MG type II fibers, respectively, and, for the former fiber type, shifted the force-pCa relationship to the right, increasing the Ca2+ activation threshold and the free Ca2+ concentration, eliciting half-maximal activation. The ESOP sit had no effect on the maximal shortening velocity (Vo) of any fiber type. Vo of the hybrid fibers was only slightly higher than that of slow type I fibers. This result supports the hypothesis that in hybrid fibers the slow myosin heavy chain would be expected to have a disproportionately greater influence on Vo.

Non-NASA Center↗

NASA NTRS2001

Thermal Expansion and Diffusion Coefficients of Carbon Nanotube-Polymer Composites

Classical molecular dynamics (MD) simulations employing Brenner potential for intra-nanotube interactions and van der Waals forces for polymer-nanotube interface have been used to investigate thermal expansion and diffusion characteristics of carbon nanotube-polyethylene composites. Addition of carbon nanotubes to polymer matrix is found to significantly increase the glass transition temperature Tg, and thermal expansion and diffusion coefficients in the composite above Tg. The increase has been attributed to the temperature dependent increase of the excluded volume for the polymer chains, and the findings could have implications in the composite processing, coating and painting applications.

Wei, Chengyu↗

NASA NTRS2017

Development and Hotfire Testing of Additively Manufactured Copper Combustion Chambers for Liquid Rocket Engine Applications

NASA and industry partners are working towards fabrication process development to reduce costs and schedules associated with manufacturing liquid rocket engine components with the goal of reducing overall mission costs. One such technique being evaluated is powder-bed fusion or selective laser melting (SLM), commonly referred to as additive manufacturing (AM). The NASA Low Cost Upper Stage Propulsion (LCUSP) program was designed to develop processes and material characterization for GRCop-84 (a NASA Glenn Research Center-developed copper, chrome, niobium alloy) commensurate with powder bed AM, evaluate bimetallic deposition, and complete testing of a full scale combustion chamber. As part of this development, the process has been transferred to industry partners to enable a long-term supply chain of monolithic copper combustion chambers. To advance the processes further and allow for optimization with multiple materials, NASA is also investigating the feasibility of bimetallic AM chambers. In addition to the LCUSP program, NASA’s Marshall Space Flight Center (MSFC) has completed a series of development programs and hot-fire tests to demonstrate SLM GRCop-84 and other AM techniques. MSFC’s efforts include a 4,000 pounds-force thrust liquid oxygen/methane (LOX/CH4) combustion chamber. Small thrust chambers for 1,200 pounds-force LOX/hydrogen (H2) applications have also been designed and fabricated with SLM GRCop-84. Similar chambers have also completed development with an Inconel 625 jacket bonded to the GRCop-84 material, evaluating direct metal deposition (DMD) laser- and arc-based techniques. The same technologies for these lower thrust applications are being applied to 25,000-35,000 pounds-force main combustion chamber (MCC) designs. This paper describes the design, development, manufacturing and testing of these numerous combustion chambers, and the associated lessons learned throughout their design and development processes.

Gradl, Paul R.↗

DOE OSTI2024

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

phosaa14SB and phosaa19SB: Updated Amber Force Field Parameters for Phosphorylated Amino Acids

Phosphorylated amino acids are involved in many cell regulatory networks; proteins containing these post-translational modifications are widely studied both experimentally and computationally. Simulations are used to investigate a wide range of structural and dynamic properties of biomolecules, such as ligand binding, enzyme-reaction mechanisms, and protein folding. However, the development of force field parameters for the simulation of proteins containing phosphorylated amino acids using the Amber program has not kept pace with the development of parameters for standard amino acids, and it is challenging to model these modified amino acids with accuracy comparable to proteins containing only standard amino acids. In particular, the popular ff14SB and ff19SB models do not contain parameters for phosphorylated amino acids. Here, the dihedral parameters for the side chains of the most common phosphorylated amino acids are trained against reference data from QM calculations adopting the ff14SB approach, followed by validation against experimental data. Finally, library files and corresponding parameter files are provided, with versions that are compatible with both ff14SB and ff19SB.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2009

Complexity for Survival of Living Systems

A logical connection between the survivability of living systems and the complexity of their behavior (equivalently, mental complexity) has been established. This connection is an important intermediate result of continuing research on mathematical models that could constitute a unified representation of the evolution of both living and non-living systems. Earlier results of this research were reported in several prior NASA Tech Briefs articles, the two most relevant being Characteristics of Dynamics of Intelligent Systems (NPO- 21037), NASA Tech Briefs, Vol. 26, No. 12 (December 2002), page 48; and Self-Supervised Dynamical Systems (NPO- 30634) NASA Tech Briefs, Vol. 27, No. 3 (March 2003), page 72. As used here, living systems is synonymous with active systems and intelligent systems. The quoted terms can signify artificial agents (e.g., suitably programmed computers) or natural biological systems ranging from single-cell organisms at one extreme to the whole of human society at the other extreme. One of the requirements that must be satisfied in mathematical modeling of living systems is reconciliation of evolution of life with the second law of thermodynamics. In the approach followed in this research, this reconciliation is effected by means of a model, inspired partly by quantum mechanics, in which the quantum potential is replaced with an information potential. The model captures the most fundamental property of life - the ability to evolve from disorder to order without any external interference. The model incorporates the equations of classical dynamics, including Newton s equations of motion and equations for random components caused by uncertainties in initial conditions and by Langevin forces. The equations of classical dynamics are coupled with corresponding Liouville or Fokker-Planck equations that describe the evolutions of probability densities that represent the uncertainties. The coupling is effected by fictitious information-based forces that are gradients of the information potential, which, in turn, is a function of the probability densities. The probability densities are associated with mental images both self-image and nonself images (images of external objects that can include other agents). The evolution of the probability densities represents mental dynamics. Then the interaction between the physical and metal aspects of behavior is implemented by feedback from mental to motor dynamics, as represented by the aforementioned fictitious forces. The interaction of a system with its self and nonself images affords unlimited capacity for increase of complexity. There is a biological basis for this model of mental dynamics in the discovery of mirror neurons that learn by imitation. The levels of complexity attained by use of this model match those observed in living systems. To establish a mechanism for increasing the complexity of dynamics of an active system, the model enables exploitation of a chain of reflections exemplified by questions of the form, "What do you think that I think that you think...?" Mathematically, each level of reflection is represented in the form of an attractor performing the corresponding level of abstraction with more details removed from higher levels. The model can be used to describe the behaviors, not only of biological systems, but also of ecological, social, and economics ones.

Zak, Michail↗

NASA NTRS1991

A recursive approach to the equations of motion for the maneuvering and control of flexible multi-body systems

Interest lies in a mathematical formulation capable of accommodating the problem of maneuvering a space structure consisting of a chain of articulated flexible substructures. Simultaneously, any perturbations from the 'rigid body' maneuvering and any elastic vibration must be suppressed. The equations of motion for flexible bodies undergoing rigid body motions and elastic vibrations can be obtained conveniently by means of Lagrange's equations in terms of quasi-coordinates. The advantage of this approach is that it yields equations in terms of body axes, which are the same axes that are used to express the control forces and torques. The equations of motion are nonlinear hybrid differential quations. The partial differential equations can be discretized (in space) by means of the finite element method or the classical Rayleigh-Ritz method. The result is a set of nonlinear ordinary differential equations of high order. The nonlinearity can be traced to the rigid body motions and the high order to the elastic vibration. Elastic motions tend to be small when compared with rigid body motions.

Kwak, Moon K.↗

NASA NTRS2001

Spinning Rocket Simulator Turntable Design

Contained herein is the research and data acquired from the Turntable Design portion of the Spinning Rocket Simulator (SRS) project. The SRS Project studies and eliminates the effect of coning on thrust-propelled spacecraft. This design and construction of the turntable adds a structural support for the SRS model and two degrees of freedom. The two degrees of freedom, radial and circumferential, will help develop a simulated thrust force perpendicular to the plane of the spacecraft model while undergoing an unstable coning motion. The Turntable consists of a ten-foot linear track mounted to a sprocket and press-fit to a thrust bearing. A two-inch high column grounded by a Triangular Baseplate supports this bearing and houses the slip rings and pressurized, air-line swivel. The thrust bearing allows the entire system to rotate under the moment applied through the chain-driven sprocket producing a circumferential degree of freedom. The radial degree of freedom is given to the model through the helically threaded linear track. This track allows the Model Support and Counter Balance to simultaneously reposition according to the coning motion of the Model. Two design factors that hinder the linear track are bending and twist due to torsion. A Standard Aluminum "C" channel significantly reduces these two deflections. Safety considerations dictate the design of all the components involved in this project.

Miles, Robert W.↗

DOE OSTI2024

The effect of stretching on polyamide – 6: assessment of crystallinity, mechanical properties, and surface roughness

Polyamide-6 (PA6), or nylon-6, is a widely used low-cost polymer material for various applications. Manufacturing PA6 into fibers involves a spinning process such as melt extrusion, which orients the polymer chains into a semicrystalline structure. When stretching the produced fibers to high strains, the PA6 fibers transition the metastable gamma phase back into the stable gamma phase. The effects of these large stretches on mechanical properties have not been explored after the stretch has been released. In this study, the effects on mechanical properties were studied by stretching the PA6 fibers from 10% to 50% tensile strain and subsequently releasing the fibers. The stretched fibers were characterized by X-ray diffraction and atomic force microscopy to determine the changes to the crystal structure and surface roughness. The stretched fibers were then tensile tested to failure and the tensile properties were examined. The stress-strain curves on the post-stretched PA6 fibers showed clear softening in the fibers with lower initial moduli after 30% stretching. Furthermore, these results may hold a clue to softening of fibers in applications with repeated loading and have implications for mechanical stability and fatigue of this polymeric material.

36 MATERIALS SCIENCE↗