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Computational Data for: "Introducing Metal-Sulfur Active Sites in Metal-Organic Frameworks via Post-Synthetic Modification for Hydrogenation Catalysis"
This record hosts data generated by the 1000 Soils Pilot. Data will be updated as more become available. Please see the most recent data upload for current data. A beta visualization tool is available for some data types at https://shinyproxy.emsl.pnnl.gov/app/1000soils. Please submit any suggestions or comments through the 'contact' tab. We are actively working to improve visualizations and value all feedback. Data completed include: Geochemistry, texture, respiration, and enzyme activities FTICR-MS organic matter chemistry Microbial biomass C and N TOC/TDN of water-extractable OM X-ray computed tomography (derived metrics available here, raw data available upon request) Metagenomes; a variety of data formats are available upon request Soil hydraulic properties Data in progress: LC-MS/MS in development, timeline TBD, inquire for status 1000S_processed_BGC_summary.csv contains all available biogeochemical data; microbial biomass C and N; and TOC/TDN of water-extractable OM; and 1000S_Tomography.xslx contains a summary of data generated via X-ray computed tomography. icr_v2_corems2.csv contains FTICR-MS data processed by CoreMS version 2. These data are merged by formula across instrument runs to enable cross-sample comparisons. Technical replicates are merged by retaining peaks present in 2 out of 3 replicates. 1000Soils_Metadata_Site_Mastersheet_v1.csv contains site information. Soil Hydraulics_corrected_02042025.xlsx contains soil hydraulics information. Readme File_v4.xlsx is the readme file. Please contact the MONet project (monet.emsl@pnnl.gov) or Emily Graham (emily.graham@pnnl.gov) with questions. The following file and all raw data are available upon request: icr_by_mass_for_single_sample_analysis_only.csv contains FTICR-MS data processed by CoreMS and is intended for usage in the calculation of biochemical transformations within samples only. These data are not acceptable for cross-sample comparison of masses because they are from multiple instrument runs. For more information, please see: https://www.emsl.pnnl.gov/monet and https://sc-data.emsl.pnnl.gov/monet Acknowledgment: Soil data were provided by the Molecular Observation Network (MONet) at the Environmental Molecular Sciences Laboratory (https://ror.org/04rc0xn13), a DOE Office of Science user facility sponsored by the Biological and Environmental Research program under Contract No. DE-AC05-76RL01830. The work (proposal: 10.46936/10.25585/60008970) conducted by the U.S. Department of Energy, Joint Genome Institute (https://ror.org/04xm1d337), a DOE Office of Science user facility, is supported by the Office of Science of the U.S. Department of Energy operated under Contract No. DE-AC02-05CH11231. The Molecular Observation Network (MONet) database is an open, FAIR, and publicly available compilation of the molecular and microstructural properties of soil. Data in the MONet open science database can be found at https://sc-data.emsl.pnnl.gov/.
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32 Cyg shows a spectacular pure emission line spectrum during eclipse. Six weeks later, most lines, which were observed in emission during eclipse, are seen as P Cygni type profiles with strong absorption components. The lines are formed through line scattering of B star light in the extended atmosphere (wind) of the K supergiant. During eclipse, the emission parts of the P Cyg lines remain visible since the size of the line scattering sphere around the B star is larger than the red giant. Other emission lines are formed in a shock front near the B star (CIV, SiIV, FeIII) and possibly in an accretion disk. The strong FeII UV Mult. 191 lambda lambda 1785-88 A is shown to be formed through optical pumping via FeII UV Mult. 9 photons. The phase dependence of the P Cyg type profiles is modelled by means of line transfer calculations in nonspherical, 3-dimensional geometry with velocity fields.
Multispectral radiometers have been designed especially for the measurement of the reflectance factor of ground features. Reflectance factor data obtained with the aid of these instruments are used as 'ground truth' for aircraft and satellite experiments. The data provide a basis for the verification of models which have been developed to describe the radiation environment of surfaces. The considered radiometers can also be employed for atmospheric measurements. In the present paper, equations are developed for a number of applications. Attention is given to the reflectance factor measurement in the field, an analysis of the reflectance factor error, scattered and direct irradiance measurements, and the measurement of the atmospheric extinction coefficient.
Adaptive control system reduces effects of model uncertainties. Report outlines method for finite-element dynamic analysis of space station. Purpose is to determine periods and modes of oscillation of structure and to analyze effect of proposed adaptive control system to damp out unwanted vibrations. With simplifications proposed, finite-element simulations performed during dynamic event, like docking of Space Shuttle, and used to control vibration-damping actuators.
Paper discusses ways to cope with measurement noise in adaptive control system for large, flexible structure in outer space. System generates control signals for torque and thrust actuators to turn all or parts of structure to desired orientations while suppressing torsional and other vibrations. Main result of paper is general theory for introduction of filters to suppress measurement noise while preserving stability.
Input gain weighting added to existing adaptive-control algorithm. Report discusses concept for adaptive control of rotations of various appended structures about joints on space station, with suppression of vibrations in both station and appendages. Concept relevant to such terrestrial applications as control of aircraft, suppression of vibrations in large buildings, and robotics.
Simulation results are presented to address the problem of measurement noise in the design of adaptive controllers for large flexible space structures. In order to reduce the unrealistically high overall control demand resulting from the presence of leakage terms, a method has been developed for the introduction of noise filters into the adaptive controller while at the same time ensuring the global stability of the adaptive algorithm. A branch filter allows filtering of the output error without introducing phase lag into the adaptive loop. The technique is demonstrated in the simulation of an adaptive payload articulation control for a Space Station model.
A large space antenna-like ground experiment structure has been developed for conducting research and validation of advanced control technology. A set of proof-of-concept adaptive control experiments for transient and initial deflection regulation with a small set of sensors and actuators were conducted. Very limited knowledge of the plant dynamics and its environment was used in the design of the adaptive controller so that performance could be demonstrated under conditions of gross underlying uncertainties. High performance has been observed under such stringent conditions. These experiments have established a baseline for future studies involving more complex hardware and environmental conditions, and utilizing additional sets of sensors and actuators.
Antennalike flexible structure built for research in advanced technology including suppression of vibrations and control of initial deflections. Structure instrumented with sensors and actuators connected to digital electronic control system, programmed with control algorithms to be tested. Particular attention in this research focused on direct model-reference adaptive-control algorithm based on command generator tracker theory. Built to exhibit multiple vibrational modes, low modal frequencies, and low structural damping. Made three-dimensional so complicated interactions among components of structure and control system investigated.
A three-dimensional finite element formulation for modeling the transient dynamics of constrained multibody space sructures with truss-like configurations is presented. Convected coordinate systems are used to define rigid-body motion of individual elements in the system. These systems are located at one end of each element and are oriented such that one axis passes through the other end of the element. Deformation of each element, relative to its convected coordinate system, is defined by cubic flexural shape functions as used in finite element methods of structural analysis. The formulation is oriented toward joint dominated structures and places the generalized coordinates at the joint. A transformation matrix is derived to integrate joint degree-of-freedom into the equations of motion of the element. Based on the derivation, a general-purpose code LATDYN (Large Angle Transient DYNamics) was developed. Two examples are presented to illustrate the application of the code. For the spin-up of a flexible beam, results are compared with existing solutions available in the literature. For the deployment of one bay of a deployable space truss (the Minimast), results are verified by the geometric knowledge of the system and converged solution of a successively refined model.
A 3-D, finite element based simulation tool for flexible multibody systems is presented. Hinge degrees-of-freedom is built into equations of motion to reduce geometric constraints. The approach avoids the difficulty in selecting deformation modes for flexible components by using assumed mode method. The tool is applied to simulate a practical space structure deployment problem. Results of examples demonstrate the capability of the code and approach.