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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Structured Ionomer Thin Films at Water Interface: Molecular Dynamics Simulation Insight

Controlling the structure and dynamics of thin films of ionizable polymers at water interfaces is critical to their many applications. As the chemical diversity within one polymer is increased, controlling the structure and dynamics of the polymer, which is a key to their use, becomes a challenge. Here molecular dynamics simulations (MD) are used to obtain molecular insight into the structure and dynamics of thin films of one such macromolecule at the interface with water. The polymer consists of an ABCBA topology with randomly sulfonated polystyrene (C), tethered symmetrically to flexible poly(ethylene- r -propylene) blocks (B), and end-capped by a poly( t -butylstyrene) block (A). The compositions of the interfacial and bulk regions of thin films of the ABCBA polymers are followed as a function of exposure time to water. We find that interfacial rearrangements take place where buried ionic segments migrate toward the water interface. The hydrophobic blocks collapse and rearrange to minimize their exposure to water. In conclusion, the water that initially drives interfacial reengagements breaks the ionic clusters within the film, forming a dynamic hydrophilic internal network within the hydrophobic segments.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Extended-Term Dynamic Simulations with High Penetrations of Photovoltaic Generation.

The uncontrolled intermittent availability of renewable energy sources makes integration of such devices into today's grid a challenge. Thus, it is imperative that dynamic simulation tools used to analyze power system performance are able to support systems with high amounts of photovoltaic (PV) generation. Additionally, simulation durations expanding beyond minutes into hours must be supported. This report aims to identify the path forward for dynamic simulation tools to accom- modate these needs by characterizing the properties of power systems (with high PV penetration), analyzing how these properties affect dynamic simulation software, and offering solutions for po- tential problems. We present a study of fixed time step, explicit numerical integration schemes that may be more suitable for these goals, based on identified requirements for simulating high PV penetration systems. We also present the alternative of variable time step integration. To help determine the characteristics of systems with high PV generation, we performed small signal sta- bility studies and time domain simulations of two representative systems. Along with feedback from stakeholders and vendors, we identify the current gaps in power system modeling including fast and slow dynamics and propose a new simulation framework to improve our ability to model and simulate longer-term dynamics.

14 SOLAR ENERGY↗
DOE OSTI2014

Hydration dynamics in water clusters via quantum molecular dynamics simulations

We have investigated the hydration dynamics in size selected water clusters with n = 66, 104, 200, 500, and 1000 water molecules using molecular dynamics simulations. To study the most fundamental aspects of relaxation phenomena in clusters, we choose one of the simplest, still realistic, quantum mechanically treated test solute, an excess electron. The project focuses on the time evolution of the clusters following two processes, electron attachment to neutral equilibrated water clusters and electron detachment from an equilibrated water cluster anion. The relaxation dynamics is significantly different in the two processes, most notably restoring the equilibrium final state is less effective after electron attachment. Nevertheless, in both scenarios only minor cluster size dependence is observed. Significantly different relaxation patterns characterize electron detachment for interior and surface state clusters, interior state clusters relaxing significantly faster. This observation may indicate a potential way to distinguish surface state and interior state water cluster anion isomers experimentally. A comparison of equilibrium and non-equilibrium trajectories suggests that linear response theory breaks down for electron attachment at 200 K, but the results converge to reasonable agreement at higher temperatures. Relaxation following electron detachment clearly belongs to the linear regime. Cluster relaxation was also investigated using two different computational models, one preferring cavity type interior states for the excess electron in bulk water, while the other simulating non-cavity structure. While the cavity model predicts appearance of several different hydrated electron isomers in agreement with experiment, the non-cavity model locates only cluster anions with interior excess electron distribution. The present simulations show that surface isomers computed with the cavity predicting potential show similar dynamical behavior to the interior clusters of the non-cavity type model. Relaxation associated with cavity collapse presents, however, unique dynamical signatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

A high-performance implementation of atomistic spin dynamics simulations on x86 CPUs

Atomistic spin dynamics simulations provide valuable information about the energy spectrum of magnetic materials in different phases, allowing one to identify instabilities and the nature of their excitations. However, the time cost of evaluating the dynamical correlation function S(q,t) increases quadratically as the number of spins N, leading to significant computational effort, making the simulation of large spin systems very challenging. In this work, here, we propose to use a highly optimized general matrix multiply (GEMM) subroutine to calculate the dynamical spin-spin correlation function that can achieve near-optimal hardware utilization. Furthermore, we fuse the element-wise operations in the calculation of S(q,t) into the in-house GEMM kernel, which results in further performance improvements of 44\% - 71\% on several relatively large lattice sizes when compared to the implementation that uses the GEMM subroutine in OpenBLAS, which is the state-of-the-art open source library for Basic Linear Algebra Subroutine (BLAS).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Molecular Dynamics Simulations of Aldol Condensation Catalyzed by Alkylamine-Functionalized Crystalline Silica Surfaces

Molecular dynamics simulations are performed to investigate the cooperatively catalyzed aldol condensation between acetone and 4-nitrobenzaldehyde on alkylamine (or alkylenamine)-grafted silica surfaces, focusing on the mechanism of the catalytic activation of the acetone and 4-nitrobenzaldehyde by the acidic surface silanols followed by the nucleophilic attack of the basic amine functional group toward the activated reactant. From the analysis of the correlations between the catalytically active acid-base sites and reactants, it is concluded that the catalytic cooperativity of the acid-base pair can be affected by two factors: 1) the competition between the silanol and the amine (or enamine) to form a hydrogen bond with a reactant and 2) the flexibility of the alkylamine (or alkylenamine) backbone. Increasing the flexibility of the alkylamine facilitates the nucleophilic attack of the amine on the reactants. From the molecular dynamics simulations, it is found that C 3 propylamine and C 4 butylamine linkers exhibit the highest probability of reaction, which is consistent with the experimental observation that the activity of the aldol reaction on mesoporous silica depends on the length of alkylamine grafted on the silica surface. Furthermore, this simulation work serves as a pioneering study demonstrating how the molecular simulation approach can be successfully employed to investigate the cooperative catalytic activity of such bifunctional acid-base catalysts.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1989

The architecture of Newton, a general-purpose dynamics simulator

The architecture for Newton, a general-purpose system for simulating the dynamics of complex physical objects, is described. The system automatically formulates and analyzes equations of motion, and performs automatic modification of this system equations when necessitated by changes in kinematic relationships between objects. Impact and temporary contact are handled, although only using simple models. User-directed influence of simulations is achieved using Newton's module, which can be used to experiment with the control of many-degree-of-freedom articulated objects.

Cremer, James F.↗
NASA NTRS1994

Dynamic Simulation of a Periodic 10 K Sorption Cryocooler

A transient thermal simulation model has been developed to simulate the dynamic performance of a multiple-stage 10 K sorption cryocooler for spacecraft sensor cooling applications that require periodic quick-cooldown (under 2 minutes) , negligible vibration, low power consumption, and long life (5 to 10 years). The model was specifically designed to represent the Brilliant Eyes Ten-Kelvin Sorption Cryocooler Experiment (BETSCE), but it can be adapted to represent other sorption cryocooler systems as well. The model simulates the heat transfer, mass transfer, and thermodynamic processes in the cryostat and the sorbent beds for the entire refrigeration cycle, and includes the transient effects of variable hydrogen supply pressures due to expansion and overflow of hydrogen during the cooldown operation. The paper describes model limitations and simplifying assumptions, with estimates of errors induced by them, and presents comparisons of performance predictions with ground experiments. An important benefit of the model is its ability to predict performance sensitivities to variations of key design and operational parameters. The insights thus obtained are expected to lead to higher efficiencies and lower weights for future designs.

cryocooler design performance sorption simulation ↗
NASA NTRS1993

Fast Auroral Snapshot performance using a multi-body dynamic simulation

This paper examines the complex dynamic interaction between two 2.6 m long stacer booms, four 30 m long flexible wire booms and the attitude control system of the Fast Auroral SnapshoT (FAST) spacecraft. The FAST vehicle will nominally operate as a negative orbit spinner, positioned in a 83 deg inclination, 350 x 4200 km orbit. For this study, a three-axis, non-linear, seven body dynamic simulation is developed using the TREETOPS software package. The significance of this approach is the ability to model each component of the FAST spacecraft as an individual member and connect them together in order to better understand the dynamic coupling between structures and the control system. Both the wire and stacer booms are modeled as separate bodies attached to a rigid central body. The wire booms are oriented perpendicular to the spin axis at right angles relative to each other, whereas the stacer booms are aligned with the spin axis. The analysis consists of a comparison between the simulated in-plane and out-of-plane boom motions with theoretically derived frequencies, and an examination of the dynamic coupling between the control system and boom oscillations. Results show that boom oscillations of up to 0.36 deg are acceptable in order to meet the performance requirements. The dynamic motion is well behaved when the precession coil is operating, however, activation of the spin coil produces an erratic trend in the spin rate which approaches the spin rate requirement.

Zimbelman, Darrell↗
NASA NTRS2002

Comparisons of Kinematics and Dynamics Simulation Software Tools

Kinematic and dynamic analyses for moving bodies are essential to system engineers and designers in the process of design and validations. 3D visualization and motion simulation plus finite element analysis (FEA) give engineers a better way to present ideas and results. Marshall Space Flight Center (MSFC) system engineering researchers are currently using IGRIP from DELMIA Inc. as a kinematic simulation tool for discrete bodies motion simulations. Although IGRIP is an excellent tool for kinematic simulation with some dynamic analysis capabilities in robotic control, explorations of other alternatives with more powerful dynamic analysis and FEA capabilities are necessary. Kinematics analysis will only examine the displacement, velocity, and acceleration of the mechanism without considering effects from masses of components. With dynamic analysis and FEA, effects such as the forces or torques at the joint due to mass and inertia of components can be identified. With keen market competition, ALGOR Mechanical Event Simulation (MES), MSC visualNastran 4D, Unigraphics Motion+, and Pro/MECHANICA were chosen for explorations. In this study, comparisons between software tools were presented in terms of following categories: graphical user interface (GUI), import capability, tutorial availability, ease of use, kinematic simulation capability, dynamic simulation capability, FEA capability, graphical output, technical support, and cost. Propulsion Test Article (PTA) with Fastrac engine model exported from IGRIP and an office chair mechanism were used as examples for simulations.

Yeu-Sheng Paul Shiue↗
NASA NTRS2000

Nanorover Solar Sail Dynamic Simulation

The Nanorover Solar Sail is a concept being evaluated for the deployment of small rovers that may be used for extra-terrestial exploration.

solar sail ADAMS simulation dynamic↗
DOE OSTI2014

Nonadiabatic molecular dynamics simulation: An approach based on quantum measurement picture

Mixed-quantum-classical molecular dynamics simulation implies an effective quantum measurement on the electronic states by the classical motion of atoms. Based on this insight, we propose a quantum trajectory mean-field approach for nonadiabatic molecular dynamics simulations. The new protocol provides a natural interface between the separate quantum and classical treatments, without invoking artificial surface hopping algorithm. Moreover, it also bridges two widely adopted nonadiabatic dynamics methods, the Ehrenfest mean-field theory and the trajectory surface-hopping method. Excellent agreement with the exact results is illustrated with representative model systems, including the challenging ones for traditional methods.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Effect of water on structure and dynamics of [BMIM][PF{sub 6}] ionic liquid: An all-atom molecular dynamics simulation investigation

Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF{sub 6}]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Adaptive variational quantum dynamics simulations with compressed circuits and fewer measurements

The adaptive variational quantum dynamics simulation (AVQDS) method performs real-time evolution of quantum states using automatically generated parametrized quantum circuits that often contain substantially fewer gates than Trotter circuits. Here we report an improved version of the method, which we call AVQDS(T), by porting the tiling efficient trial circuits with rotations implemented simultaneously technique. The algorithm adaptively adds layers of disjoint unitary gates to the ansatz circuit so as to keep the McLachlan distance, a measure of the accuracy of the variational dynamics, below a fixed threshold. Here we perform benchmark noiseless AVQDS(T) simulations of quench dynamics in local spin models and compare with an alternative adaptive variational approach on quantum resource requirement. Quantum dynamical simulations implementing realistic noise channels are also reported. Finally, we propose a way to substantially alleviate the measurement overhead of AVQDS(T) while maintaining high accuracy by synergistically integrating quantum circuit calculations on quantum processing units with classical calculations using, e.g., tensor networks to evaluate the quantum geometric tensor. We showcase that this approach enables AVQDS(T) to deliver more accurate results than simulations using a fixed ansatz of comparable final depth for a significant time duration with fewer quantum resources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Clustering effects in ionic polymers: Molecular dynamics simulations

Ionic clusters control the structure, dynamics, and transport in soft matter. Incorporating a small fraction of ionizable groups in polymers substantially reduces the mobility of the macromolecules in melts. Furthermore, these ionic groups often associate into random clusters in melts, where the distribution and morphology of the clusters impact the transport in these materials. Here, using molecular dynamic simulations we demonstrate a clear correlation between cluster size and morphology with the polymer mobility in melts of sulfonated polystyrene. We show that in low dielectric media ladderlike clusters that are lower in energy compared with spherical assemblies are formed. Reducing the electrostatic interactions by enhancing the dielectric constant leads to morphological transformation from ladderlike clusters to globular assemblies. Finally, decrease in electrostatic interaction significantly enhances the mobility of the polymer.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Translocation of a Polymer Chain across a Nanopore: A Brownian Dynamics Simulation Study

We carried out Brownian dynamics simulation studies of the translocation of single polymer chains across a nanosized pore under the driving of an applied field (chemical potential gradient). The translocation process can be either dominated by the entropic barrier resulted from restricted motion of flexible polymer chains or by applied forces (or chemical gradient across the wall), we focused on the latter case in our studies. Calculation of radius of gyrations at the two opposite sides of the wall shows that the polymer chains are not in equilibrium during the translocation process. Despite this fact, our results show that the one-dimensional diffusion and the nucleation model provide an excellent description of the dependence of average translocation time on the chemical potential gradients, the polymer chain length and the solvent viscosity. In good agreement with experimental results and theoretical predictions, the translocation time distribution of our simple model shows strong non-Gaussian characteristics. It is observed that even for this simple tubelike pore geometry, more than one peak of translocation time distribution can be generated for proper pore diameter and applied field strengths. Both repulsive Weeks-Chandler-Anderson and attractive Lennard-Jones polymer-nanopore interaction were studied, attraction facilitates the translocation process by shortening the total translocation time and dramatically improve the capturing of polymer chain. The width of the translocation time distribution was found to decrease with increasing temperature, increasing field strength, and decreasing pore diameter.

Tian, Pu↗