The use of DSL/90 for the simulation of stabilized platform dynamics
Digital simulation of Saturn guidance system stabilized platform dynamics
STABILIZED PLATFORM↗
SEARCH · Search NASA
Results for “dynamics simulation”
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.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
Digital simulation of dynamic processes in radiometer systems
The development and application of several computer programs for simulating different classes of microwave radiometers are described. The programs are dynamic in nature, and they may be used to determine the instantaneous behavior of system variables as a function of time. Some of the programs employ random variable models in the simulations so that the statistical nature of the results may be investigated. The programs have been developed to utilize either the Continuous System Modeling Program or the Advanced Continuous System Language. The validity of most of the programs was investigated using statistical tests, and the results show excellent correlation with theoretical predictions. The programs are currently being used in the investigation of new design techniques for microwave radiometers.
Stanley, W. D.↗
Communication: Multiple atomistic force fields in a single enhanced sampling simulation
The main concerns of biomolecular dynamics simulations are the convergence of the conformational sampling and the dependence of the results on the force fields. While the first issue can be addressed by employing enhanced sampling techniques such as simulated tempering or replica exchange molecular dynamics, repeating these simulations with different force fields is very time consuming. Here, we propose an automatic method that includes different force fields into a single advanced sampling simulation. Conformational sampling using three all-atom force fields is enhanced by simulated tempering and by formulating the weight parameters of the simulated tempering method in terms of the energy fluctuations, the system is able to perform random walk in both temperature and force field spaces. The method is first demonstrated on a 1D system and then validated by the folding of the 10-residue chignolin peptide in explicit water.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Molecular tail chemistry controls thermal transport in fullerene films
Herein we report on the thermal conductivities of alkyl- and indene-group functionalized fullerene derivative thin films as measured via time domain thermoreflectance and steady state thermoreflectance. The thermal conductivities vary from 0.064 ± 0.007 W m – 1 K – 1 for [6,6]-phenyl C 61 -butyric acid methyl ester (PCBM) to 0.15 ± 0.017 W m – 1 K – 1 for indene- C 60 bisadduct at room temperature and do not exhibit significant temperature dependence from 300 to 375 K. In comparison to the thermal conductivity of PCBM, increasing the length of the alkyl chain, as in the case of [6,6]-phenyl C 61 -butyric acid butyl ester, and [6,6]-phenyl C 61 -butyric acid octyl ester leads to higher thermal conductivities. Likewise, increasing the number of alkyl chains attached to the fullerenes as in the case of bisadduct PCBM leads to a higher thermal conductivity compared to that of PCBM. We present atomistic insights into the role of chemical functionalization on the overall heat transfer in these fullerene derivatives by conducting molecular dynamics simulations and lattice dynamics calculations. The thermal conductivities predicted via our atomistic simulations qualitatively agree with the experimental trends for our fullerene derivatives. Lattice dynamics calculations reveal that one of the main factors dictating the ultralow thermal conductivities in fullerene derivatives is the large reduction in modal diffusivities in the molecular crystals as calculated from the Allen-Feldman model, thus providing an explanation for their largely reduced thermal conductivities as compared to that of C 60 crystals. The low diffusivities result from high degrees of localization of Einstein-like vibrations in fullerene derivatives due to the molecular side chains, providing the ability to dial-in the properties of these low thermal conductivity solids via molecular engineering.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Performance Evaluation of NWChem Ab-Initio Molecular Dynamics (AIMD) Simulations on the Intel® Xeon Phi™ Processor
Ab-initio Molecular Dynamics (AIMD) methods are an important class of algorithms, as they enable scientists to understand the chemistry and dynamics of molecular and condensed phase systems while retaining a first-principles-based description of their interactions. Many-core architectures such as the Intel® Xeon Phi™ processor are an interesting and promising target for these algorithms, as they can provide the computational power that is needed to solve interesting problems in chemistry. In this paper, we describe the efforts of refactoring the existing AIMD plane-wave method of NWChem from an MPI-only implementation to a scalable, hybrid code that employs MPI and OpenMP to exploit the capabilities of current and future many-core architectures. We describe the optimizations required to get close to optimal performance for the multiplication of the tall-and-skinny matrices that form the core of the computational algorithm. We present strong scaling results on the complete AIMD simulation for a test case that simulates 256 water molecules and that strong-scales well on a cluster of 1024 nodes of Intel Xeon Phi processors. We compare the performance obtained with a cluster of dual-socket Intel® Xeon® E5–2698v3 processors.
Environmental Molecular Sciences Laboratory↗
Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals
TlBr can surpass CZT as the leading semiconductor for γ- and X-radiation detection. Unfortunately, the optimum properties of TlBr quickly decay when an operating electrical field is applied. Quantum mechanical studies indicated that if this property degradation comes from the conventional mechanism of ionic migration of vacancies, then an unrealistically high vacancy concentration is required to account for the rapid aging of TlBr seen in experiments. Here, we have applied large scale molecular dynamics simulations to study the effects of dislocations on ionic migration of TlBr crystals under electrical fields. We found that electrical fields can drive the motion of edge dislocations in both slip and climb directions. These combined motions eject enormous vacancies in the dislocation trail. Both dislocation motion and a high vacancy concentration can account for the rapid aging of the TlBr detectors. These findings suggest that strengthening methods to pin dislocations should be explored to increase the lifetimes of TlBr crystals.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Quantum Mechanical Simulations of Dynamics of Electronic Excitations in Low-Dimensional Photovoltaics Materials
Dynamics of electronically excited states including exciton generation and relaxation, exciton-exciton interaction, and charge/energy transfer and transport, are critical to understanding and optimizing photovoltaic materials. Although considerable progress has been made, accurate experimental characterization of such crucial dynamics remains extremely challenging, especially in low-dimensional materials. In this talk, I will discuss how the advancement of quantum mechanical simulations of the dynamics of electronic excitations can reveal the physical mechanisms hindering or improving solar energy harvest. Specifically, we find that surface dangling-bond defects on silicon quantum dots cause rapid charge recombination and low carrier mobility in the inorganic-organic PV cells. Although small quantum dots are essentially free of defects, their optical gaps are too large. To solve this issue, a full-spectrum-light-absorption scheme is computationally designed, taking advantage of complexity and flexibility of low-dimensional materials consisting of different characteristics and dimensions. In this scheme the multifunctional ligands are used to (1) passivate against oxidation, (2) facilitate interfacial charge transfer, and (3) improve both charge transport and optical absorption. A joint theoretical and experimental study has demonstrated the feasibility of this approach. Finally, I will briefly talk about how this scheme and the well-tested quantum mechanical simulations can be employed to help improve energy-conversion efficiency in perovskite photovoltaics including perovskite-based tandem cells.
Zhigang Wu↗
Learning to Simulate Aerosol Dynamics with Graph Neural Networks
Aerosol effects on climate, weather, and air quality depend on characteristics of individual particles, which are tremendously diverse and change in time. Particle-resolved models are the only models able to capture this diversity in particle physiochemical properties, and these models are computationally expensive. As a strategy for accelerating particle-resolved microphysics models, we introduce Graph-based Learning of Aerosol Dynamics (GLAD) and use this model to train a surrogate of the particle-resolved model PartMC-MOSAIC. GLAD implements a Graph Network-based Simulator (GNS), a machine learning framework that has been used to simulate particle-based fluid dynamics models. In GLAD, each particle is represented as a node in a graph, and the evolution of the particle population over time is simulated through learned message passing. Here, we demonstrate our GNS approach on a simple aerosol system that includes condensation of sulfuric acid onto particles composed of sulfate, black carbon, organic carbon, and water. A graph with particles as nodes is constructed, and a graph neural network (GNN) is then trained using the model output from PartMC-MOSAIC. The trained GNN can then be used for simulating and predicting aerosol dynamics over time. Results demonstrate the framework's ability to accurately learn chemical dynamics and generalize across different scenarios, achieving efficient training and prediction times. We evaluate the performance across four scenarios, highlighting the framework's robustness and adaptability in modeling aerosol microphysics and chemistry.
aerosol chemistry dynamics↗
Computational capacity in hydrodynamic real-time hybrid simulation applied to simulate the dynamic response of floating offshore wind turbines
Real-time hybrid simulation (RTHS) mitigates similitude distortions in model-scale tests of floating offshore wind turbines (FOWTs) by coupling physical experiments with numerical models in real time. The coupling requires faster-than-real-time numerical computations to satisfy temporal similitude with the physical experiment, presenting a bottleneck for using more complex numerical models in RTHS. This paper presents a hydrodynamic-RTHS (hydro-RTHS) framework for FOWTs that simulates the hydrodynamics physically and the aerodynamics numerically with sensor feedback from the physical testing. The framework adapts the three-loop hardware architecture to leverage greater computational resources and mitigate strict temporal requirements, enabling more computationally demanding numerical analyses in hydro-RTHS. The three-loop hardware architecture integrates multiple machines, each dedicated to either numerical analysis or RTHS controls, with a rate-transition algorithm to synchronize the tasks executed across the different machine processors. Virtual and physical tests verified and validated the hydro-RTHS framework, respectively. The ”virtual” tests, which approximates the physical domain numerically, verified the RTHS framework with respect to a numerical full-scale complete FOWT model simulated in the open-source software, OpenFAST. The virtual tests were able to maintain comparable control signals while enabling greater computational resources for the numerical calculations. Real-world physical tests demonstrated that the hydro-RTHS framework computes aerodynamic forces similar to the complete OpenFAST model, validating the hydro-RTHS framework using the three-loop hardware architecture. Findings show that the hydro-RTHS framework with the three-loop hardware architecture is computationally efficient, with reserve capacity to simulate more complex problems due to the customized software, hardware, and rate-transition algorithm.
17 WIND ENERGY↗
Simulations of Dynamics and Transport during the September 2002 Antarctic Major Warming
A mechanistic model simulation initialized on 14 September 2002, forced by 100-hPa geopotential heights from Met Office analyses, reproduced the dynamical features of the 2002 Antarctic major warming. The vortex split on approx.25 September; recovery after the warming, westward and equatorward tilting vortices, and strong baroclinic zones in temperature associated with a dipole pattern of upward and downward vertical velocities were all captured in the simulation. Model results and analyses show a pattern of strong upward wave propagation throughout the warming, with zonal wind deceleration throughout the stratosphere at high latitudes before the vortex split, continuing in the middle and upper stratosphere and spreading to lower latitudes after the split. Three-dimensional Eliassen-Palm fluxes show the largest upward and poleward wave propagation in the 0(deg)-90(deg)E sector prior to the vortex split (coincident with the location of strongest cyclogenesis at the model's lower boundary), with an additional region of strong upward propagation developing near 180(deg)-270(deg)E. These characteristics are similar to those of Arctic wave-2 major warmings, except that during this warming, the vortex did not split below approx.600 K. The effects of poleward transport and mixing dominate modeled trace gas evolution through most of the mid- to high-latitude stratosphere, with a core region in the lower-stratospheric vortex where enhanced descent dominates and the vortex remains isolated. Strongly tilted vortices led to low-latitude air overlying vortex air, resulting in highly unusual trace gas profiles. Simulations driven with several meteorological datasets reproduced the major warming, but in others, stronger latitudinal gradients at high latitudes at the model boundary resulted in simulations without a complete vortex split in the midstratosphere. Numerous tests indicate very high sensitivity to the boundary fields, especially the wave-2 amplitude. Major warmings occurred for initial fields with stronger winds and larger vortices, but not smaller vortices, consistent with the initiation of wind-deceleration by upward-propagating waves near the poleward edge of the region where wave 2 can propagate above the jet core. Thus, given the observed 100-hPa boundary forcing, stratospheric preconditioning is not needed to reproduce a major warming similar to that observed. The anomalously strong forcing in the lower stratosphere can be viewed as the primary direct cause of the major warming.
winds↗
Shock-induced chemistry and high strain-rate viscoelastic behavior of a phenolic polymer
We use impact experiments and a finite element model (up to 1.2 GPa), and molecular dynamics simulations (up to 60 GPa), to examine the behavior of a phenolic polymer under shock compression, spanning both nonreactive and reactive regimes. In the nonreactive regime, relaxation following compression at strain rates of ∼105 s−1 can be explained by viscoelasticity observed at ordinary laboratory rates (≲1 s−1) by accounting for the temperature dependence of the phenolic β-transition. Reasonable agreement is found between the measured shock Hugoniot up to 1.2 GPa and molecular dynamics simulation for cross-linked structures of comparable density. We also observed a first-order mechanical transition near 0.36 GPa shock stress and estimated a spall strength of 0.102 GPa and Hugoniot elastic limit of 1–2 GPa. The shock stress is found to vary up to 24% among phenolics made with different resin and/or cure processes. Finally, molecular dynamics simulations are used to identify a reactive regime at shock pressures ≳20 GPa that is characterized by chemically driven, rate-dependent relaxation processes, including dehydrogenation and dehydration reactions that promote the formation of a dense, highly cross-linked carbonaceous solid and the release of light volatiles.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Molecular Dynamics-based Simulations of Bulk/Interfacial Structures and Diffusion Behaviors in Nuclear Waste Glasses
This NEUP Project aimed to generate accurate atomic structural models of nuclear waste glasses by using large-scale molecular dynamics-based computer simulations and to use these models to investigate self-diffusion behaviors, interfacial structures, and hydrated gel structures formed during dissolution of these glasses. The goal was to obtain realistic and accurate short and medium range structures of these complex oxide glasses, to provide a mechanistic understanding of the dissolution behaviors, and to generate reliable information with predictive power in designing nuclear waste glasses for long-term geological storage. Looking back of the research accomplishments of this project, most of the scientific goals initially proposed have been achieved through intensive research in the three and a half year period of the project. This project has also generated a wealth of scientific data and vibrant discussions with various groups through collaborations within and outside of this project. Throughout the project one book chapter and 14 peer reviewed journal publications have been generated (including one under review) and 16 presentations (including 8 invited talks) have been made to disseminate the results of this project in national and international conference. Furthermore, this project has trained several outstanding graduate students and young researchers for future workforce in nuclear related field, especially on nuclear waste immobilization. One postdoc and four PhD students have been fully or partially supported through the project with intensive training in the field material science and engineering with expertise on glass science and nuclear waste disposal
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
GLUE Code: A framework handling communication and interfaces between scales
Many scientific applications are inherently multiscale in nature. Such complex physical phenomena often require simultaneous execution and coordination of simulations spanning multiple time and length scales. This is possible by combining expensive small-scale simulations (such as molecular dynamics simulations) with larger scale simulations (such continuum limit/hydro solvers) to allow for considerably larger systems using task and data parallelism. However, the granularity of the tasks can be very large and often leads to load imbalance. Traditionally, we use approximations to streamline the computation of the more costly interactions and this introduces trade-offs between simulation cost and accuracy. In recent years, the available computational power and the advances in machine learning have made computing these scale-bridging interactions and multiscale simulations more feasible. One driving application has been plasma modeling in inertial confinement fusion (ICF), which is fundamentally multiscale in nature. This requires deep understanding of how to extrapolate microscopic information into macroscopically relevant scales. For example, in ICF one needs an accurate understanding of the connection between experimental observables and the underlying microphysics. The properties of the larger scales are often affected by the microscale behavior incorporated usually into the equations of state and ionic and electronic transport coefficients (Liboff, 1959; Rinderknecht et al., 2014; Rosenberg et al., 2015; Ross et al., 2017). Instead of incorporating this information using reliable molecular dynamics (MD) simulations, one often needs to use theoretical models, due to the inability of MD to reach engineering scales (Glosli et al., 2007; Marinak et al., 1998). One approach to resolve this issue is by coupling two MD simulations of different scales via force interpolation, e.g., the AdResS method (Krekeler et al., 2018; Nagarajan et al., 2013). Another approach, which we will pursue in the scope of this work, is by enabling scale bridging between MD simulations and meso/macro-scale models through the development and support of application programming interfaces that these different applications can interact through.
54 ENVIRONMENTAL SCIENCES↗
Binding orientation and interaction of bile salt in its ternary complex with pancreatic lipase-colipase system
Highlights: • Molecular dynamic simulation of porcine lipase-colipase with bile salt is performed. • Interactions between lipase-colipase and bile salt are analyzed. • Ternary complex is stabilized by van der Waals interactions. • Binding orientation of bile salt micelle on lipase-colipase is modelled. The interfacial activity of pancreatic lipases (PL) depends on the presence of colipase and bile salt. The activity of PL is inhibited by micellar concentrations of bile salt which can be restored by the addition of colipase. Though the formation of 1:1:1 tertiary complex by lipase-colipase-bile salt micelle is well accepted, the residue-level interactions between lipase-colipase and bile salt are yet to be clearly understood. Molecular dynamic simulations of lipase-colipase complex, lipase and colipase were performed in the presence of a model bile salt, sodium taurocholate (NaTC), at its near-CMC and supra-micellar concentrations. From the interactions obtained from the molecular dynamic simulations, the ternary complex was modelled and compared with earlier reports. The analysis suggested that a micelle of NaTC consisting of nine monomers was formed at the concave groove between lipase and colipase chain and it mainly interacted with the fourth finger of colipase. This complex was mainly stabilized by van der Waals interactions. Interestingly, the C-terminal domain of lipase which holds the colipase did not show any significant role in formation or stabilization of NaTC micelle.
60 APPLIED LIFE SCIENCES↗
Mars atmospheric dynamics as simulated by the NASA Ames General Circulation Model. II - Transient baroclinic eddies
A large set of experiments performed with the NASA Ames Mars General Circulation Model is analyzed to determine the properties, structure, and dynamics of the simulated transient baroclinic eddies. There is strong transient baroclinic eddy activity in the extratropics of the Northern Hemisphere during the northern autumn, winter, and spring seasons. The eddy activity remains strong for very large dust loadings, though it shifts northward. The eastward propagating eddies are characterized by zonal wavenumbers of 1-4 and periods of about 2-10 days. The properties of the GCM baroclinic eddies in the northern extratropics are compared in detail with analogous properties inferred from Viking Lander meteorology observations.
Barnes, Jeffrey R.↗
A Flight-Calibrated Methodology for Determination of Cassini Thruster On-Times for Reaction Wheel Biases
This paper describes a methodology for accurate and flight-calibrated determination of the on-times of the Cassini spacecraft Reaction Control System (RCS) thrusters, without any form of dynamic simulation, for the reaction wheel biases. The hydrazine usage and the delta V vector in body frame are also computed from the respective thruster on-times. The Cassini spacecraft, the largest and most complex interplanetary spacecraft ever built, continues to undertake ambitious and unique scientific observations of planet Saturn, Titan, Enceladus, and other moons of Saturn. In order to maintain a stable attitude during the course of its mission, this three-axis stabilized spacecraft uses two different control systems: the RCS and the reaction wheel assembly control system. The RCS is used to execute a commanded spacecraft slew, to maintain three-axis attitude control, control spacecraft's attitude while performing science observations with coarse pointing requirements, e.g. during targeted low-altitude Titan and Enceladus flybys, bias the momentum of reaction wheels, and to perform RCS-based orbit trim maneuvers. The use of RCS often imparts undesired delta V on the spacecraft. The Cassini navigation team requires accurate predictions of the delta V in spacecraft coordinates and inertial frame resulting from slews using RCS thrusters and more importantly from reaction wheel bias events. It is crucial for the Cassini spacecraft attitude control and navigation teams to be able to, quickly but accurately, predict the hydrazine usage and delta V for various reaction wheel bias events without actually having to spend time and resources simulating the event in flight software-based dynamic simulation or hardware-in-the-loop simulation environments. The methodology described in this paper, and the ground software developed thereof, are designed to provide just that. This methodology assumes a priori knowledge of thrust magnitudes and thruster pulse rise and tail-off time constants for eight individual attitude control thrusters, the spacecraft's wet mass and its center of mass location, and a few other key parameters.
Earth Mean Equatorial↗
Fouling behavior of zwitterionic membranes compared to polyamide membranes
Membrane fouling remains a critical bottleneck for reverse osmosis (RO) desalination, driving energy consumption and reducing membrane lifetime. Here, we employ all-atom molecular dynamics simulations to investigate the antifouling behavior of random zwitterionic amphiphilic copolymer (r-ZAC) membranes composed of sulfobetaine methacrylate (SBMA) and allyl methacrylate (AMA), benchmarked against conventional polyamide (PA) RO membranes. Structural and dynamical analyses—including radial distribution functions, coordination numbers, tetrahedral order parameters, vector orientation, and residence-time correlation functions—reveal that r-ZAC surfaces sustain tightly bound, long-lived hydration layers with preserved tetrahedrality and anisotropic water orientation, in sharp contrast to the weak and disordered hydration of PA. Steered molecular dynamics simulations demonstrate that r-ZAC membranes impose substantial free-energy barriers to foulant approach (alginate ≈ 90 kcal/mol, sucrose ≈ 35 kcal/mol, humic acid ≈ 15 kcal/mol), whereas PA membranes exhibit negligible barriers (< 1 kcal/mol) and thermodynamically favorable adsorption. Detailed foulant–surface interaction analyses show that zwitterionic hydration and electrostatic heterogeneity in r-ZAC suppress adhesion, except in the case of amphiphilic humic acid, which exploits multiple binding modes. Together, these results establish molecular-level design principles for antifouling membranes: the combination of zwitterionic hydration, structured interfacial water, and controlled amphiphilic balance in r-ZAC membranes provides superior resistance to organic fouling relative to PA.
Cross-linked polyamide↗
Numerical experiment of thermal conductivity in two-dimensional Yukawa liquids
A newly improved homogenous nonequilibrium molecular dynamics simulation (HNEMDS) method, proposed by the Evans, has been used to compute the thermal conductivity of two-dimensional (2D) strongly coupled complex (dusty) plasma liquids (SCCDPLs), for the first time. The effects of equilibrium external field strength along with different system sizes and plasma states (Γ, κ) on the thermal conductivity of SCCDPLs have been calculated using an enhanced HNEMDS method. A simple analytical temperature representation of Yukawa 2D thermal conductivity with appropriate normalized frequencies (plasma and Einstein) has also been calculated. The new HNEMDS algorithm shows that the present method provides more accurate results with fast convergence and small size effects over a wide range of plasma states. The presented thermal conductivity obtained from HNEMDS method is found to be in very good agreement with that obtained through the previously known numerical simulations and experimental results for 2D Yukawa liquids (SCCDPLs) and with the three-dimensional nonequilibrium molecular dynamics simulation (MDS) and equilibrium MDS calculations. It is shown that the HNEMDS algorithm is a powerful tool, making the calculations very efficient and can be used to predict the thermal conductivity in 2D Yukawa liquid systems.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗