Engineering topics

Li, Shuhua

Publications and source records attributed to Li, Shuhua.

4 records

DOE OSTI2021

Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

In this report computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO 2 -NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.

molecular fingerprint↗

NASA NTRS2013

The North American Multi-Model Ensemble (NMME): Phase-1 Seasonal to Interannual Prediction, Phase-2 Toward Developing Intra-Seasonal Prediction

The recent US National Academies report "Assessment of Intraseasonal to Interannual Climate Prediction and Predictability" was unequivocal in recommending the need for the development of a North American Multi-Model Ensemble (NMME) operational predictive capability. Indeed, this effort is required to meet the specific tailored regional prediction and decision support needs of a large community of climate information users. The multi-model ensemble approach has proven extremely effective at quantifying prediction uncertainty due to uncertainty in model formulation, and has proven to produce better prediction quality (on average) then any single model ensemble. This multi-model approach is the basis for several international collaborative prediction research efforts, an operational European system and there are numerous examples of how this multi-model ensemble approach yields superior forecasts compared to any single model. Based on two NOAA Climate Test Bed (CTB) NMME workshops (February 18, and April 8, 2011) a collaborative and coordinated implementation strategy for a NMME prediction system has been developed and is currently delivering real-time seasonal-to-interannual predictions on the NOAA Climate Prediction Center (CPC) operational schedule. The hindcast and real-time prediction data is readily available (e.g., http://iridl.ldeo.columbia.edu/SOURCES/.Models/.NMME/) and in graphical format from CPC (http://origin.cpc.ncep.noaa.gov/products/people/wd51yf/NMME/index.html). Moreover, the NMME forecast are already currently being used as guidance for operational forecasters. This paper describes the new NMME effort, presents an overview of the multi-model forecast quality, and the complementary skill associated with individual models.

NOAA CPC↗

NASA NTRS2002

Sensitivity of Middle Atmospheric Analyses to the Representation of Gravity-Wave Drag in the DAO's Data Assimilation System

The damping of mesoscale gravity waves has important effects on the global circulation, structure, and composition of the atmosphere. A number of assimilation and forecast experiments have been conducted to examine the sensitivity of meteorological analyses and forecasts to the representation of gravity wave impacts in a data assimilation system (DAS). The experiments were conducted with the Finite-Volume (FV) DAS developed at NASA's Data Assimilation Office (DAO), The main purpose of this research is to determine the optimal combination of wave number, phase speed, wavelength, etc. for representing gravity-wave drag (GWD) in FVDAS. The GWD included in FVDAS includes a spectrum of waves, as would be forced by topography and transient motions (e.g., convection) in the troposphere. The sensitivity experiments are performed by modifying several parameters, such as the number of waves allowed, their wavelength, the background stress amplitude, etc. The results show that the assimilated fields are very sensitive to the number of gravity waves represented in the system, especially at high latitudes of the middle and upper stratosphere and mesosphere in winter. The analyzed stratopause temperature varies by up to 10K when the GWD scheme is modified from a multiple-wave scheme (using a stationary wave and waves with phase speeds of 10, 20, 30 and 40 m/s in each direction) to a single, stationary wave. Insight into the reality of the various versions of the GWD can be obtained by examining the "Observation minus Forecast" residuals from the FVDAS.

Li, Shuhua↗

NASA NTRS2002

The Reanalysis for Stratospheric Trace-gas Studies

In order to re-examine trace gas transport in the middle atmosphere for the period May 1991 until April 1995, a "reanalysis" is being performed using an up-to-date version of the DAO's "GEOS" assimilation system. The Reanalysis for Stratospheric Trace-gas Studies (ReSTS) is intended to provide state-of-the-art estimates of the atmosphere during a period when the Upper Atmospheric Research Satellite provided a high density of trace-gas observations, and when the aerosol loading from the eruption of Mount Pinatubo contaminated the lower stratosphere, at the same time performing a natural tracer transport experiment. This study will present the first results from ReSTS, focussing on the improvements over the meteorological analyses produced by the then-operational GEOS-1 data assimilation system; emphasis will be placed on the improved representations of physical processes between GEOS-1 and the current GEOS-4 systems, highlighting the transport properties of the datasets. Alongside the production of a comprehensive atmospheric dataset, important components of ReSTS include performing sensitivity studies to the formulation of the assimilation system (including the representation of physical processes in the GCM, such as feedbacks between ozone/aerosols and meteorology) and to the inclusion of additional data types (including limb-sounding temperature data alongside the TOVS observations). Impacts of some of these factors on the analyzed meteorology and transport will be discussed. Of particular interest are attempts to determine the relative importance of various steps in the assimilation process to the quality of the final analyses.

Pawson, Steven↗