Engineering topics

Li, Zhao

Publications and source records attributed to Li, Zhao.

14 records

DOE OSTI2025

gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA We present enhancements in Monte Carlo simulation speed and functionality within an open-source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant performance improvements compared to serial, CPU implementations of Monte Carlo. The code supports a wide range of Monte Carlo simulations, including canonical ensemble (NVT), grand canonical, NVT Gibbs, Widom test particle insertions, and continuous-fractional component Monte Carlo. Implementation of grand canonical transition matrix Monte Carlo (GC-TMMC) and a novel feature to allow different moves for the different components of metal-organic framework (MOF) structures exemplify the capabilities of gRASPA for precise free energy calculations and enhanced adsorption studies, respectively. The introduction of a High-Throughput Computing (HTC) mode permits many Monte Carlo simulations on a single GPU device for accelerated materials discovery. The code can incorporate machine learning (ML) potentials. The open-source nature of gRASPA promotes reproducibility and openness in science, and users may add features to the code and optimize it for their own purposes. The code is written in CUDA/C++ and SYCL/C++ to support different GPU vendors. The gRASPA code is publicly available at https://github.com/snurr-group/gRASPA.

Li, Zhao [Purdue/Northwestern/Notre Dame Universit↗

DOE OSTI2024

RASPA3

RASPA3, a molecular simulation code for computing adsorption and diffusion in nanoporous materials and thermodynamic and transport properties of fluids. It implements force field based classical Monte Carlo/molecular dynamics in various ensembles. RASPA3 is rewritten from the ground up in C++23 with speed and code readability in mind. Transition-matrix Monte Carlo is added to compute the density of states and free energies. The Monte Carlo code for rigid molecules is based on quaternions, and the atomic positions needed in the energy evaluation are recreated from the center of mass position and quaternion orientation. The expanded ensemble methodology for fractional molecules, with a scaling parameter λ between 0 and 1, now also keeps track of analytic expressions of dU/dλ, allowing independent verification of the chemical potential using thermodynamic integration. The source code is freely available under the MIT license on GitHub.

Dubbeldam, David↗

DOE OSTI2024

The Impact of the 8–10 March 2012 Geomagnetic Storm on Inner Zone Protons as Measured by Van Allen Probes

The Relativistic Electron Proton Telescope (REPT) instrument on the Van Allen Probes observed a double-peaked inner zone proton population throughout the 7 year lifetime of the mission. M. Hudson et al. (2023) showed that a strong SEP event accompanied by a CME-shock in early March 2012 provided the Solar Energetic Proton (SEP) source for the higher L trapped proton population, which then diffused radially inward to be observed by REPT at L = 2. The study followed trajectories of SEP protons launched isotropically from a sphere at 7 Re for 2.5 hr in fields calculated by the LFM-RCM global MHD model, which includes electric fields needed to model the transport and trapping of the protons by the shock, and then a radial diffusion simulation was run for 2 years using the result from the test-particle simulation as the initial condition. The simulation result was compared with REPT measurement in November 2013 and showed reasonable agreement. However, the simulation overestimated the Phase Space Density by a factor of four due to lack of field line curvature scattering during the storm in the model. In this study, a test-particle simulation is performed for 2 days following the injection and trapping of protons in March 2012 using TS05 fields to simulate the field line curvature scattering of the trapped SEP due to the buildup of the ring current during the geomagnetic storm. The resulting sample distribution was then weighted using the flux at the end of the two-hour MHD-test particle simulation. A radial diffusion simulation is then run using the initial profile that included the loss effect, with improved comparison with REPT measurements after 2 years.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Dynamic Bubbling Balanced Proactive CO 2 Capture and Reduction on a Triple-Phase Interface Nanoporous Electrocatalyst

The formation and preservation of the active phase of the catalysts at the triple-phase interface during CO 2 capture and reduction is essential for improving the conversion efficiency of CO 2 electroreduction toward value-added chemicals and fuels under operational conditions. Designing such ideal catalysts that can mitigate parasitic hydrogen generation and prevent active phase degradation during the CO 2 reduction reaction (CO 2 RR), however, remains a significant challenge. Herein, we developed an interfacial engineering strategy to build a new SnO x catalyst by invoking multiscale approaches. This catalyst features a hierarchically nanoporous structure coated with an organic F-monolayer that modifies the triple-phase interface in aqueous electrolytes, substantially reducing competing hydrogen generation (less than 5%) and enhancing CO 2 RR selectivity (~90%). This rationally designed triple-phase interface overcomes the issue of limited CO 2 solubility in aqueous electrolytes via proactive CO 2 capture and reduction. Concurrently, we utilized pulsed square-wave potentials to dynamically recover the active phase for the CO 2 RR to regulate the production of C1 products such as formate and carbon monoxide (CO). This protocol ensures profoundly enhanced CO 2 RR selectivity (~90%) compared with constant potential (~70%) applied at -0.8 V (V vs RHE). We further achieved a mechanistic understanding of the CO 2 capture and reduction processes under pulsed square-wave potentials via in situ Raman spectroscopy, thereby observing the potential-dependent intensity of Raman vibrational modes of the active phase and CO 2 RR intermediates. Finally, this work will inspire material design strategies by leveraging triple-phase interface engineering for emerging electrochemical processes, as technology moves toward electrification and decarbonization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2020

An Introduction to the NASA GMAO Coupled Atmosphere-Ocean System - GEOS-S2S Version 3

Recently NASA's Global Modeling and Assimilation Office (GMAO) has developed a new Subseasonal to Seasonal Prediction system Version 3 (GEOS-S2S-3). This upgrade replaces the GEOS-S2S-2 which is NASA's current contribution to the North American Multi-Model Experiment seasonal prediction project (Kirtman et al., 2014). The main improvements for our S2S-3 system include 1) a higher resolution MOM5 (Griffies et al., 2005) ocean model (now 0.25o x 0.25o x 50 layers), 2) an improved atmospheric/ocean interface layer (Akella and Suarez, 2018), and 3) assimilation of a long-track satellite salinity into the ocean model (Hackert et al, 2019). Atmospheric forcing is provided by the NASA MERRA-2 reanalysis (Gelaro et al., 2017). Initialization for the ocean relies on the GMAO ocean reanalysis system which assimilates all available in situ temperature and salinity, satellite sea surface salinity, and sea level using the Local Ensemble Transform Kalman Filter (LETKF) implementation of (Penny et al., 2013) on a 5 day assimilation cycle with 20 fixed ensemble members.In this presentation, we will authenticate our new S2S-3 ocean reanalysis using standard GODAE validation metrics. For example, we will compare gridded fields of mean and standard deviation of the ocean reanalysis versus observed fields. We will show correlation/RMS of model versus observations and temperature and salinity mean profiles for the various basins and latitude bands. Basin-scale volume transports, such as the Atlantic Meridional Overturning Circulation and the Indonesian Throughflow will be validated. Equatorial ocean waves will be compared by decomposing sea level into Kelvin and Rossby components. For each of these metrics, we plan to validate the results and then compare our new S2S-3 against the current production version, S2S-2. Finally, we will compare 9-month seasonal forecasts initialized from these two systems for the tropical Pacific NINO3.4 region over the period 1981-present.

Molod, Andrea↗

NASA NTRS2020

GEOS S2S Version 3: The New NASA/GMAO High Resolution Seasonal Prediction System

The NASA/Goddard Global Modeling and Assimilation Office (GMAO) released Version 2 of the Subseasonal to Seasonal (GEOS-S2S) forecast system in the fall of 2017, and it has been producing near-real time subseasonal to seasonal forecasts and a weakly coupled atmosphere-ocean data assimilation record since then. A new version of the coupled modeling and analysis system (Version 3) was released by the GMAO at the end of 2019. The new version runs at higher oceanic resolution than the previous (approximately 1/2 degree for the atmosphere, 1/4 degree for the ocean), and includes interactive earth system model components not typically present in seasonal prediction systems (two moment cloud microphysics for aerosol indirect effect and an interactive aerosol model). The weakly coupled atmosphere-ocean data assimilation system now includes assimilation of sea surface salinity, that has been shown to result in improved ocean mixed layer simulation and ENSO prediction skill.

Molod, Andrea↗

NASA NTRS2019

Near Real-Time Sub/Seasonal Prediction of Aerosol and Air Quality at the NASA Global Modeling and Assimilation Office

Version 2 of the coupled modeling and analysis system used to produce near real time subseasonal to seasonal forecasts was released almost two years ago by the NASA/Goddard Global Modeling and Assimilation Office. The model runs at approximately 1/2 degree globally in the atmosphere and ocean, contains a realistic description of the cryosphere, and includes an interactive aerosol model. The data assimilation used to produce initial conditions is weakly coupled, in which the atmosphere-only assimilated state is coupled to an ocean data assimilation system using a Local Ensemble Transform Kalman Filter. Results of aerosol-derived air quality (Particulate Matter) from an extensive series of retrospective forecasts will be shown, with particular focus on the continental United States and eastern Asia. In addition, under some circumstances, the interactive aerosol is shown to improve seasonal time scale prediction skill. Plans for a future version of the system with predicted biomass burning from fires will also be discussed.

Molod, Andrea↗

NASA NTRS2019

Near Real-Time Sub/Seasonal Prediction of Aerosol at NASA Global Modeling and Assimilation Office

A new version of the coupled modeling and analysis system used to produce near real time subseasonal to seasonal forecasts was released over a year ago by the NASA/Goddard Global Modeling and Assimilation Office. The model runs at approximately 1/2 degree globally in the atmosphere and ocean, contains a realistic description of the cryosphere, and includes an interactive aerosol model. The data assimilation used to produce initial conditions is weakly coupled, in which the atmosphere-only assimilated state is coupled to an ocean data assimilation system using a Local Ensemble Transform Kalman Filter. Here will briefly describe the new system, and show results of aerosol-derived air quality from an extensive series of retrospective forecasts. The interactive aerosol is shown to improve seasonal time scale prediction skill during some "forecasts of oppurtunity". Plans for a future version of the system with predicted biomass burning from fires will also be discussed.

Molod, Andrea M.↗

NASA NTRS2018

GEOS S2S-2_1: The GMAO High Resolution Seasonal Prediction System

A new version of the coupled modeling and analysis system used to produce near real time subseasonal to seasonal forecasts was recently released by the NASA/Goddard Global Modeling and Assimilation Office. The new version runs at higher atmospheric resolution than the previous, (approximately 1/2 degree globally), contains a substantially improved model description of the cryosphere, and includes additional interactive earth system model components (aerosol model). In addition, the Ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter, and now includes the assimilation of along-track sea surface height. Here will describe the new system, along with the plans for the future (GEOS S2S-3_0) which will include a higher resolution ocean model and more interactive earth system model components (interactive vegetation, biomass burning from fires). We will also present results from a series of retrospective seasonal forecasts. Results show significant improvements in surface temperatures over much of the northern hemisphere and a much improved prediction of sea ice extent in both hemispheres. Analysis of the ensemble spread shows improvements relative to the previous system, including generally better reliability. The precipitation forecast skill is comparable to previous S2S systems, and the only tradeoff is an increased "double ITCZ", which is expected as we go to higher atmospheric resolution.

Molod, Andrea↗

NASA NTRS2018

NASA GMAO GEOS S2S Prediction System: Metrics, Post-Processing and Products

In this presentation we present an overview of the GMAO Sub-Seasonal and Seasonal Prediction System, current users and products, and methods for validation and evaluation of the system. Methods for evaluation include baseline evaluations metrics, the ability to simulate key modes of variability, and evaluation of new development areas.

Molod, Andrea M.↗

NASA NTRS2018

NASA GMAO S2S Prediction System Hindcast and Near-Real Time Operations Strategy

In this presentation we present an overview of the GMAO Sub-Seasonal and Seasonal Prediction System with a focus on the computing time and resources and actual time it takes to complete a full set of hindcasts. The goal is to come up with some solutions to allow us to run more ensemble members for the next version of the system which will be higher resolution and take many more resources.

Kovach, Robin↗

NASA NTRS2018

Winter Precipitation in North America and the Pacific-North America Pattern in GEOS-S2Sv2 Seasonal Hindcast

Reliable prediction of precipitation remains one of the most pivotal and complex challenges in seasonal forecasting. Previous studies show that various large-scale climate modes, such as ENSO, PNA and NAO play significant role in winter precipitation variability over the Northern America. The influences are most pronounced in years of strong indices of such climate modes. This study evaluates model bias, predictability and forecast skills of monthly winter precipitation in GEOS5-S2S 2.0 retrospective forecast from 1981 to 2016, with emphasis on the forecast skill of precipitation over North America during the extreme events of ENSO, PNA and NAO by applying EOF and composite analysis.

Li, Zhao↗

NASA NTRS2017

GEOS S2S-2_1: GMAO's New High Resolution Seasonal Prediction System

A new version of the modeling and analysis system used to produce sub-seasonal to seasonal forecasts has just been released by the NASA Goddard Global Modeling and Assimilation Office. The new version runs at higher atmospheric resolution (approximately 12 degree globally), contains a substantially improved model description of the cryosphere, and includes additional interactive earth system model components (aerosol model). In addition, the Ocean data assimilation system has been replaced with a Local Ensemble Transform Kalman Filter. Here will describe the new system, along with the plans for the future (GEOS S2S-3_0) which will include a higher resolution ocean model and more interactive earth system model components (interactive vegetation, biomass burning from fires). We will also present results from a free-running coupled simulation with the new system and results from a series of retrospective seasonal forecasts. Results from retrospective forecasts show significant improvements in surface temperatures over much of the northern hemisphere and a much improved prediction of sea ice extent in both hemispheres. The precipitation forecast skill is comparable to previous S2S systems, and the only trade off is an increased double ITCZ, which is expected as we go to higher atmospheric resolution.

Molod, Andrea↗

NASA NTRS2012

Estimated Muscle Loads During Squat Exercise in Microgravity Conditions

Loss of muscle mass in microgravity is one of the primary factors limiting long-term space flight. NASA researchers have developed a number of exercise devices to address this problem. The most recent is the Advanced Resistive Exercise Device (ARED), which is currently used by astronauts on the International Space Station (ISS) to emulate typical free-weight exercises in microgravity. ARED exercise on the ISS is intended to reproduce Earth-level muscle loads, but the actual muscle loads produced remain unknown as they cannot currently be measured directly. In this study we estimated muscle loads experienced during squat exercise on ARED in microgravity conditions representative of Mars, the moon, and the ISS. The estimates were generated using a subject-specific musculoskeletal computer model and ARED exercise data collected on Earth. The results provide insight into the capabilities and limitations of the ARED machine.

Fregly, Christopher D.↗