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At least 631 records · Page 35

Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events

Computing accurate reaction rates is a central challenge in computational chemistry and biology because of the high cost of free energy estimation with unbiased molecular dynamics. In this work, a data-driven machine learning algorithm is devised to learn collective variables with a multitask neural network, where a common upstream part reduces the high dimensionality of atomic configurations to a low dimensional latent space and separate downstream parts map the latent space to predictions of basin class labels and potential energies. Here, the resulting latent space is shown to be an effective low-dimensional representation, capturing the reaction progress and guiding effective umbrella sampling to obtain accurate free energy landscapes. This approach is successfully applied to model systems including a 5D Müller Brown model, a 5D three-well model, the alanine dipeptide in vacuum, and an Au(110) surface reconstruction unit reaction. It enables automated dimensionality reduction for energy controlled reactions in complex systems, offers a unified and data-efficient framework that can be trained with limited data, and outperforms single-task learning approaches, including autoencoders.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Case Study of High-Throughput Drug Screening and Remote Data Collection for SARS-CoV-2 Main Protease by Using Serial Femtosecond X-ray Crystallography

Since early 2020, COVID-19 has grown to affect the lives of billions globally. A worldwide investigation has been ongoing for characterizing the virus and also for finding an effective drug and developing vaccines. As time has been of the essence, a crucial part of this research has been drug repurposing; therefore, confirmation of in silico drug screening studies have been carried out for this purpose. Here we demonstrated the possibility of screening a variety of drugs efficiently by leveraging a high data collection rate of 120 images/second with the new low-noise, high dynamic range ePix10k2M Pixel Array Detector installed at the Macromolecular Femtosecond Crystallography (MFX) instrument at the Linac Coherent Light Source (LCLS). The X-ray Free-Electron Laser (XFEL) is used for remote high-throughput data collection for drug repurposing of the main protease (Mpro) of SARS-CoV-2 at ambient temperature with mitigated X-ray radiation damage. We obtained multiple structures soaked with nine drug candidate molecules in two crystal forms. Although our drug binding attempts failed, we successfully established a high-throughput Serial Femtosecond X-ray crystallographic (SFX) data collection protocol.

60 APPLIED LIFE SCIENCES↗

Analysis of ProSEDS Test of Bare-Tether Collection

NASA's tether experiment ProSEDS will be placed in orbit on board a Delta-II rocket to test bare-tether electron collection, deorbiting of the rocket second stage, and the system dynamic stability. ProSEDS performance will vary because ambient conditions change along the orbit and tether-circuit bulk elements at the cathodic end follow the step-by-step sequence for the current cycles of operating modes (open-circuit, shunt and resistor modes for primary cycles; shunt and battery modes for secondary cycles). In this work we discuss expected ProSEDS values of the ratio L,/L*, which jointly with cathodic bulk elements determines bias and current tether profiles; L, is tether length, and L* (changing with tether temperature and ionospheric plasma density and magnetic field) is a characteristic length gauging ohmic versus baretether collection impedances. We discuss how to test bare-tether electron collection during primary cycles, using probe measurements of plasma density, measurements of cathodic current in resistor and shunt modes, and an estimate of tether temperature based on ProSEDS orbital position at the particular cycle concerned. We discuss how a temperature misestimate might occasionally affect the test of bare-tether collection, and how introducing the battery mode in some primary cycles, for an additional current measurement, could obviate the need of a temperature estimate. We also show how to test bare-tether collection by estimating orbit-decay rate from measurements of cathodic current for the shunt and battery modes of secondary cycles.

Sanmartin, J. R.↗

Dynamic Acquisition and Retrieval Tool (DART) for Comet Sample Return : Session: 2.06.Robotic Mobility and Sample Acquisition Systems

The 2011 Decadal Survey for planetary science released by the National Research Council of the National Academies identified Comet Surface Sample Return (CSSR) as one of five high priority potential New Frontiers-class missions in the next decade. The main objectives of the research described in this publication are: develop a concept for an end-to-end system for collecting and storing a comet sample to be returned to Earth; design, fabricate and test a prototype Dynamic Acquisition and Retrieval Tool (DART) capable of collecting 500 cc sample in a canister and eject the canister with a predetermined speed; identify a set of simulants with physical properties at room temperature that suitably match the physical properties of the comet surface as it would be sampled. We propose the use of a dart that would be launched from the spacecraft to impact and penetrate the comet surface. After collecting the sample, the sample canister would be ejected at a speed greater than the comet's escape velocity and captured by the spacecraft, packaged into a return capsule and returned to Earth. The dart would be composed of an inner tube or sample canister, an outer tube, a decelerator, a means of capturing and retaining the sample, and a mechanism to eject the canister with the sample for later rendezvous with the spacecraft. One of the significant unknowns is the physical properties of the comet surface. Based on new findings from the recent Deep Impact comet encounter mission, we have limited our search of solutions for sampling materials to materials with 10 to 100 kPa shear strength in loose or consolidated form. As the possible range of values for the comet surface temperature is also significantly different than room temperature and testing at conditions other than the room temperature can become resource intensive, we sought sample simulants with physical properties at room temperature similar to the expected physical properties of the comet surface material. The chosen DART configuration, the efforts to identify a test simulant and the properties of these simulants, and the results of the preliminary testing will be described in this paper.

Dynamic Acquisition and Retrieval Tool (DART)↗

Electron-induced massive dynamics of magnetic domain walls

We study the dynamics of domain walls (DWs) in a metallic, ferromagnetic nanowire, focusing on inertial effects on the DW due to interaction with a conduction electron bath. In this work, we develop a Keldysh collective coordinate technique to describe the effect of conduction electrons on rigid magnetic structures. The effective Lagrangian and Langevin equations of motion for a DW are derived microscopically, including the full response kernel which is nonlocal in time. The DW dynamics is described by two collective degrees of freedom: position and tilt angle. The coupled Langevin equations therefore involve two correlated noise sources, leading to a generalized fluctuation-dissipation theorem (FDT). The DW response kernel due to electrons contains two parts: one related to dissipation via FDT and another reactive part. We prove that the latter term leads to a mass for both degrees of freedom, even though the intrinsic bare mass is zero. The electron-induced mass is present even in a clean system without pinning or specifically engineered potentials. The resulting equations of motion contain rich dynamical solutions and point toward a way to control domain wall motion in metals via the electronic system properties. We discuss two observable consequences of the mass, hysteresis in the DW dynamics, and resonant response to ac current.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Mixed-Phase Arctic Cloud Experiment (M-PACE)

The Mixed-Phase Arctic Cloud Experiment (M-PACE) was conducted September 27 through October 22, 2004 on the North Slope of Alaska. The primary objective was to collect a data set suitable to study interactions between microphysics, dynamics and radiative transfer in mixed-phase Arctic clouds. Observations taken during the 1997/1998 Surface Heat and Energy Budget of the Arctic (SHEBA) experiment revealed that Arctic clouds frequently consist of one (or more) liquid layers precipitating ice. M-PACE sought to investigate the physical processes of these clouds utilizing two aircraft (an in situ aircraft to characterize the microphysical properties of the clouds and a remote sensing aircraft to constraint the upwelling radiation) over the Department of Energy s Atmospheric Radiation Measurement (ARM) Climate Research Facility (ACRF) on the North Slope of Alaska. The measurements successfully documented the microphysical structure of Arctic mixed-phase clouds, with multiple in situ profiles collected in both single-layer and multi-layer clouds over two ground-based remote sensing sites. Liquid was found in clouds with temperatures down to -30 C, the coldest cloud top temperature below -40 C sampled by the aircraft. Remote sensing instruments suggest that ice was present in low concentrations, mostly concentrated in precipitation shafts, although there are indications of light ice precipitation present below the optically thick single-layer clouds. The prevalence of liquid down to these low temperatures could potentially be explained by the relatively low measured ice nuclei concentrations.

Verlinde, J.↗

The mechanisms and seasonal differences of the impact of aerosols on daytime surface urban heat island effect

The urban heat island intensity (UHII) is the temperature difference between urban areas and their rural surroundings. It is commonly attributed to changes in the underlying surface structure caused by urbanization. Air pollution caused by aerosol particles can affect the UHII through changing (1) the surface energy balance by the aerosol radiative effect (ARE) and (2) planetary-boundary-layer (PBL) stability and airflow intensity by modifying thermodynamic structure, which is referred to as the aerosol dynamic effect (ADE). By analyzing satellite data and ground-based observations collected from 2001 to 2010 at 35 cities in China and using the WRF-Chem model, we find that the impact of aerosols on UHII differs considerably: reducing the UHII in summer but increasing the UHII in winter. This seasonal contrast is proposed to be caused by the different strengths of the ARE and ADE between summer and winter. In summer, the ARE on UHII is dominant over the ADE, cooling down surface temperature more strongly in urban areas than in rural areas because of much higher aerosol loading, and offsets the urban heating, therefore weakening UHII. In winter, however, the ADE is more dominant, because aerosols stabilize the PBL more in the polluted condition, weakening the near-surface heat transport over urban areas in both vertical and horizontal directions. This means that the heat accumulated in urban areas is dispersed less effectively, and thus the UHII is enhanced. These findings shed new light on the impact of the interaction between urbanization-induced surface changes and air pollution on urban climate.urban areas and their rural surroundings. It is commonly attributed to changes in the underlying surface structure caused by urbanization. Air pollution caused by aerosol particles can affect the UHII through changing (1) the surface energy balance by the aerosol radiative effect (ARE) and (2) planetary-boundary-layer (PBL) stability and airflow intensity by modifying thermodynamic structure, which is referred to as the aerosol dynamic effect (ADE). By analyzing satellite data and ground-based observations collected from 2001 to 2010 at 35 cities in China and using the WRF-Chem model, we find that the impact of aerosols on UHII differs considerably: reducing the UHII in summer but increasing the UHII in winter. This seasonal contrast is proposed to be caused by the different strengths of the ARE and ADE between summer and winter. In summer, the ARE on UHII is dominant over the ADE, cooling down surface temperature more strongly in urban areas than in rural areas because of much higher aerosol loading, and offsets the urban heating, therefore weakening UHII. In winter, however, the ADE is more dominant, because aerosols stabilize the PBL more in the polluted condition, weakening the near-surface heat transport over urban areas in both vertical and horizontal directions. This means that the heat accumulated in urban areas is dispersed less effectively, and thus the UHII is enhanced. These findings shed new light on the impact of the interaction between urbanization-induced surface changes and air pollution on urban climate.

54 ENVIRONMENTAL SCIENCES↗

The International Space Station: A Unique Platform for Remote Sensing of Natural Disasters

Assembly of the International Space Station (ISS) was completed in 2012, and the station is now fully operational as a platform for remote sensing instruments tasked with collecting scientific data about the Earth system. Remote sensing systems are mounted inside the ISS, primarily in the U.S. Destiny Module's Window Observational Research Facility (WORF), or are located on the outside of the ISS on any of several attachment points. While NASA and other space agencies have had remote sensing systems orbiting Earth and collecting publicly available data since the early 1970s, these sensors are carried onboard free-flying, unmanned satellites. These satellites are traditionally placed into Sun-synchronous polar orbits that allow imaging of the entire surface of the Earth to be repeated with approximately the same Sun illumination (typically local solar noon) over specific areas, with set revisit times that allow uniform data to be taken over long time periods and enable straightforward analysis of change over time. In contrast, the ISS has an inclined, Sun-asynchronous orbit (the solar illumination for data collections over any location changes as the orbit precesses) that carries it over locations on the Earth between approximately 52degnorth and 52deg south latitudes (figure 1). The ISS is also unique among NASA orbital platforms in that it has a human crew. The presence of a crew provides options not available to robotic sensors and platforms, such as the ability to collect unscheduled data of an unfolding event using handheld digital cameras as part of the Crew Earth Observations (CEO) facility and on-the-fly assessment of environmental conditions, such as cloud cover, to determine whether conditions are favorable for data collection. The crew can also swap out internal sensor systems installed in the WORF as needed. The ISS orbit covers more than 90 percent of the inhabited surface of the Earth, allowing the ISS to pass over the same ground locations at different times of the day and night. This is important for two reasons: 1) certain surface processes (i.e., development of coastal fog banks) occur at times other than local solar noon, making it difficult to collect relevant data from traditional satellite platforms, and 2) it provides opportunities for the ISS to collect data for short-duration events, such as natural disasters, that polar-orbiting satellites may miss due to their orbital dynamics - in essence, the ISS can be "in the right place at the right time" to collect data. An immediate application of ISS remote sensing data collection is that the data can be used to provide information for humanitarian aid after a natural disaster. This activity contributes directly to the station's Benefits to Humanity mission. The International Charter, Space and Major Disasters (also known as the International Disaster Charter, or IDC) is an agreement between agencies of several countries to provide - on a best-effort basis - remotely sensed data related to natural disasters to requesting countries in support of disaster response. In the United States, the lead agency for interaction with the IDC is the United States Geological Survey (USGS); when an IDC request, or activation, is received, the USGS notifies the science teams for NASA instruments with targeting information for data collection. In the case of the ISS, Earth scientists in the JSC ARES Directorate, in association with the ISS Program Science Office, coordinate targeting and data collection with the USGS. If data is collected, it is passed back to the USGS for posting on its Hazards Data Distribution System and made available for download. The ISS was added to the USGS's list of NASA remote sensing assets that could respond to IDC activations in May 2012. Initially, the NASA ISS sensor systems available to respond to IDC activations included the ISS Agricultural Camera (ISSAC), an internal multispectral visible-near infrared wavelength system mounted in the WORF; CEO, a project that collects imagery through the ISS windows using off-the-shelf handheld digital visible-wavelength cameras; and the Hyperspectral Imager for the Coastal Oceans (HICO), a visible to near-infrared system mounted externally on the Japanese Experiment Module - Exposed Facility. Since May 2012, there have been 37 IDC activations; ISS sensor systems have collected data for 10 of these events.

Stefanov, William L.↗

Photoionization and Photofragmentation Dynamics of I 2 in Intense Laser Fields: A Velocity-Map Imaging Study

The photoionization and photofragmentation dynamics of I 2 in intense femtosecond near-infrared laser fields were studied using velocity-map imaging of cations, electrons, and anions. A series of photofragmentation pathways originating from different cationic electronic states were observed following single ionization, leading to I + fragments with distinct kinetic energies, which could not be resolved in previous studies. Photoelectron spectra indicate that these high-lying dissociative states are primarily produced through nonresonant ionization from several molecular orbitals (MO) of the neutral. The photoelectron spectra also show clear signatures of resonant ionization pathways (Freeman resonances) to low-lying bound ionic states via Rydberg states of the neutral moiety. To investigate the role of these Rydberg states further, we imaged anionic products (I – ) formed through ion-pair dissociations of neutral molecules excited to these Rydberg states by the intense femtosecond laser pulse. Collectively, these results shed significant new light on the complex dynamics of I 2 molecules in intense laser fields and on the important role of neutral Rydberg states in a full description of strong-field phenomena in molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Correlation and prediction of dynamic human isolated joint strength from lean body mass

A relationship between a person's lean body mass and the amount of maximum torque that can be produced with each isolated joint of the upper extremity was investigated. The maximum dynamic isolated joint torque (upper extremity) on 14 subjects was collected using a dynamometer multi-joint testing unit. These data were reduced to a table of coefficients of second degree polynomials, computed using a least squares regression method. All the coefficients were then organized into look-up tables, a compact and convenient storage/retrieval mechanism for the data set. Data from each joint, direction and velocity, were normalized with respect to that joint's average and merged into files (one for each curve for a particular joint). Regression was performed on each one of these files to derive a table of normalized population curve coefficients for each joint axis, direction, and velocity. In addition, a regression table which included all upper extremity joints was built which related average torque to lean body mass for an individual. These two tables are the basis of the regression model which allows the prediction of dynamic isolated joint torques from an individual's lean body mass.

Pandya, Abhilash K.↗

Dynamic optimization with flexible heat integration of a solar parabolic trough collector plant with thermal energy storage used for industrial process heat

There is an increasing need to reduce fossil fuel consumption used for industrial process heat to slow the effects of climate change. Using solar thermal heat is a viable way to replace fossil fuel use, but solar industrial process heat plants have limited implementation due to large upfront costs and inefficiencies from the inherent variability from solar energy. Having more flexible and optimized control over these plants can enable them to be more efficient. Here in this work, a solar industrial process heat plant with thermal energy storage that can flexibly collect and deliver heat to two industrial processes (flexible heat integration) is dynamically modeled with control setpoints found by a dynamic optimization method. The optimized case can increase the solar efficiency of the plant by 7.5% on average relative to a base case. The results show that it is best to collect heat at lower temperatures for all but ideal solar conditions, only medium to high quality heat should be stored in large quantities, and exchanging heat with a lower temperature heat sink is generally more efficient. The optimized case is able to reduce the levelized cost of heat of the plant to $31.83/MWh th compared to a base case value of $34.10/MWh th . The optimized case can reduce emissions by 22.2% compared to a plant which uses only natural gas. This work shows that dynamic optimization with flexible heat integration can be a cost-effective way to increase efficiency so that more of these types of plants can be implemented.

14 SOLAR ENERGY↗

Quantum coherence tomography of light-controlled superconductivity

The coupling between superconductors and oscillation cycles of light pulses, i.e., lightwave engineering, is an emerging control concept for superconducting quantum electronics. Although progress has been made towards terahertz-driven superconductivity and supercurrents, the interactions able to drive non-equilibrium pairing are still poorly understood, partially due to the lack of measurements of high-order correlation functions. In particular, the sensing of exotic collective modes that would uniquely characterize light-driven superconducting coherence, in a way analogous to the Meissner effect, is very challenging but much needed. Here we report the discovery of parametrically driven superconductivity by light-induced order-parameter collective oscillations in iron-based superconductors. The time-periodic relative phase dynamics between the coupled electron and hole bands drives the transition to a distinct parametric superconducting state out-of-equalibrium. This light-induced emergent coherence is characterized by a unique phase–amplitude collective mode with Floquet-like sidebands at twice the Higgs frequency. We measure non-perturbative, high-order correlations of this parametrically driven superconductivity by separating the terahertz-frequency multidimensional coherent spectra into pump–probe, Higgs mode and bi-Higgs frequency sideband peaks. We find that the higher-order bi-Higgs sidebands dominate above the critical field, which indicates the breakdown of susceptibility perturbative expansion in this parametric quantum matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Understanding the Radiant Scattering Behavior of Vegetated Scenes

Knowledge of the physics of the scattering behavior of vegetation will ultimately serve the remote sensing and earth science community in many ways. For example, it will provide: (1) insight and guidance in developing new extraction techniques of canopy characteristics, (2) a basis for better interpretation of off-nadir satellite and aircraft data, (3) a basis for defining specifications of future earth observing sensor systems, and (4) a basis for defining important aspects of physical and biological processes of the plant system. The overall objective of the three-year study is to improve our fundamental understanding of the dynamics of directional scattering properties of vegetation canopies through analysis of field data and model simulation data. The specific objectives are to: (1) collect directional reflectance data covering the entire exitance hemisphere for several common vegetation canopies with various geometric structure (both homogeneous and row crop structures), (2) develop a scene radiation model with a general mathematical framework which will treat 3-D variability in heterogeneous scenes and account for 3-D radiant interactions within the scene, (3) conduct validations of the model on collected data sets, and (4) test and expand proposed physical scattering mechanisms involved in reflectance distribution dynamics by analyzing both field and modeling data.

Kimes, D. S.↗

Dynamic compressed sensing for real-time tomographic reconstruction

Electron tomography has achieved higher resolution and quality at reduced doses with recent advances in compressed sensing. Compressed sensing (CS) exploits the inherent sparse signal structure to efficiently reconstruct three-dimensional (3D) volumes at the nanoscale from undersampled measurements. However, the process bottlenecks 3D reconstruction with computation times that run from hours to days. Here we demonstrate a framework for dynamic compressed sensing that produces a 3D specimen structure that updates in real-time as new specimen projections are collected. Researchers can begin interpreting 3D specimens as data is collected to facilitate high-throughput and interactive analysis. Using scanning transmission electron microscopy (STEM), we show that dynamic compressed sensing accelerates the convergence speed by ~3-fold while also reducing its error by 27% for a Au/SrTiO 3 nanoparticle specimen. Before a tomography experiment is completed, the 3D tomogram has interpretable structure within ~33% of completion and fine details are visible as early as ~66%. Upon completion of an experiment, a high-fidelity 3D visualization is produced without further delay. Additionally, we report reconstruction parameters that tune data fidelity can be manipulated throughout the computation without re-running the entire process.

47 OTHER INSTRUMENTATION↗

Barrier penetration in a discrete-basis formalism

The dynamics of a many-particle system are often modeled by mapping the Hamiltonian into a Schrödinger equation. An alternative approach is to solve the Hamiltonian equations directly in a model space of many-body configurations. In a previous paper the numerical convergence of the two approaches was compared with a simplified treatment of the Hamiltonian representation. Here, we extend the comparison to the nonorthogonal model spaces that would be obtained by the generator-coordinate method. With a suitable choice of the collective-variable grid, a configuration-interaction Hamiltonian can reproduce the Schrödinger dynamics very well. Furthermore, the method as implemented here requires that the barrier height is not much larger than the zero-point energy in the collective coordinates of the configurations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Emergent Sp(3,$\mathbb{R}$) Dynamical Symmetry in the Nuclear Many-Body System from an Ab Initio Description

Ab initio nuclear theory provides not only a microscopic framework for quantitative description of the nuclear many-body system, but also a foundation for deeper understanding of emergent collective correlations. In this work, a symplectic Sp(3, $\mathbb{R}$) $\supset$ U(3) dynamical symmetry is identified in ab initio predictions, from a no-core configuration interaction approach, and found to provide a qualitative understanding of the spectrum of 7 Be. Low-lying states form an Elliott SU(3) spectrum, while an Sp(3, $\mathbb{R}$) excitation gives rise to an excited rotational band with strong quadrupole connections to the ground state band.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Tasting nuclear pasta made with classical molecular dynamics simulations

Nuclear clusters or voids in the inner crust of neutron stars were predicted to have various shapes collectively nicknamed nuclear pasta. Furthermore, the recent review by López, Dorso and Frank summarized their systematic investigations into properties especially the morphological and thermodynamical phase transitions of the nuclear pasta within a Classical Molecular Dynamics model, providing further stimuli to find more observational evidences of the predicted nuclear pasta in neutron stars.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Optical measurements pertaining to Space Station solar dynamic power systems

The Space Station solar dynamic power system is a hybrid of solar photovoltaic and solar dynamic systems, the latter of which uses a parabolic reflector to collect solar energy. This paper describes analytical results of an off-axis solar illumination on the intensity distribution in arbitrary target planes perpendicular to the axis of a parabolic reflector. Such computational capability would make it possible to predict optical intensity distributions resulting from off-axis angles of incident radiation on such target planes. To validate the computer code, experimental optical measurements were performed on the multifaceted paraboloidal collecor at the Solar Dynamic Test Facility at Rockedyne's Santa Susana Field Laboratory. The experimental data compared reasonably well with the calculated values.

Holly, S.↗