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At least 199 records · Page 11

GRAIL Refinements to Lunar Seismic Structure

The present ]day internal structure of the Moon provides insight not only into its own formation and evolution, but also that of all rocky planetary bodies. The most direct way to probe a planet fs interior structure is through seismology. As part of the Apollo lunar missions, four seismometers were deployed on the nearside surface of the Moon between the years 1969 and 1972. These instruments operated continuously until 1977, forming the only substantial extraterrestrial seismic data set in existence. These data have been used to constrain various aspects of the seismic velocity and density structure of the Moon. Typical 1-D models recognize a 30-60 km thick crust overlying a nearly constant ]velocity mantle, and extend to a depth of approximately 1000 km, below which the lack of penetrating moonquake ray ]paths precludes the seismic determination of deeper structure. Previously, the lack of observed moonquakes from the far side of the Moon has been used to infer the presence of a highly attenuating (possibly molten) core. Indirect geophysical measurements such as moment of inertia, magnetic induction, lunar laser ranging, and elemental abundances of mare basalts also place varying constraints on core size and state. In combination with seismic studies, these indirect measurements have been used to arrive at a commonly accepted model of the Moon's deepest interior that includes a solid inner and fluid outer core, overlain by a partial melt boundary layer. We recently applied modern array seismology techniques to the Apollo data and revealed detailed core structure, including the first direct confirmation of the presence of a solid inner core. Our study focused on the identification of core ]reflected phases in deep moonquake seismograms. The resulting model of the Moon fs innermost structure was found to be consistent with the commonly accepted model. However, the modeled layer radii may vary by tens of kilometers, as is expected when accounting for uncertainties such as moonquake location, timing errors, and potential seismic heterogeneities. In addition, the modeled velocities may vary with a 1-to-1 trade ]off with the modeled reflector depth. The GRAIL (Gravity Recovery and Interior Laboratory) mission, launched in Sept. 2011, placed two nearly identical spacecraft in lunar orbit. The two satellites make extremely high-resolution measurements of the lunar gravity field, which can be used to constrain the interior structure of the Moon using a "crust to core" approach. GRAIL fs constraints on crustal thickness, mantle structure, core radius and stratification, and core state (solid vs. molten) will complement seismic investigations in several ways. Here we present a progress report on our efforts to advance our knowledge of the Moon fs internal structure using joint gravity and seismic analyses. We will focus on methodology, including 1) refinements to the seismic core constraint accomplished through array processing of Apollo seismic data, made by applying a set of travel time corrections based on GRAIL structure estimates local to each Apollo seismic station; 2) modeling deep lunar structure through synthetic seismograms, to test whether the seismic core model can reproduce the core reflections observed in the Apollo seismograms; and 3) a joint seismic and gravity inversion in which we attempt to fit a family of seismic structure models with the gravity constraints from GRAIL, resulting in maps of seismic velocities and densities that vary from a nominal model both laterally and with depth.

Weber, Renee↗

The KATE shell: An implementation of model-based control, monitor and diagnosis

The conventional control and monitor software currently used by the Space Center for Space Shuttle processing has many limitations such as high maintenance costs, limited diagnostic capabilities and simulation support. These limitations have caused the development of a knowledge based (or model based) shell to generically control and monitor electro-mechanical systems. The knowledge base describes the system's structure and function and is used by a software shell to do real time constraints checking, low level control of components, diagnosis of detected faults, sensor validation, automatic generation of schematic diagrams and automatic recovery from failures. This approach is more versatile and more powerful than the conventional hard coded approach and offers many advantages over it, although, for systems which require high speed reaction times or aren't well understood, knowledge based control and monitor systems may not be appropriate.

Cornell, Matthew↗

Contamination of planets by nonsterile flight hardware.

The various factors about space missions and spacecraft involved in the study of nonsterile space flight hardware with respect to their effects on planetary quarantine are reviewed. It is shown that methodology currently exists to evaluate the various potential contamination sources and to take appropriate steps in the design of spacecraft ha rdware and mission parameters so that quarantine constraints are met. This work should be done for each program so that the latest knowledge pertaining to various biological questions is utilized, and so that the specific hardware designs of the program can be assessed. The general trend of specific recommendations include: (1) biasing the launch trajectory away from planet to assure against accidental impact of the spacecraft; (2) selecting planetary orbits that meet quarantine requirements - both for accidental impact and for minimizing contamination probabilities due to ejecta; and (3) manufacturing and handling spacecraft under cleanliness conditions assuring minimum bioload.

Wolfson, R. P.↗

Clinical Decision Support - Concepts of Operation

We are entering a new era in space exploration to return to the moon and explore Mars. Crew members operating independently during long duration space exploration missions will require a clinical decision support system (CDSS) to increase autonomy by augmenting their knowledge, skills and abilities in different scenarios. Significant changes to in-flight and habitat medical care due to constraints on mass, volume, power, crew time and medical evacuation capabilities are needed to increase crew autonomy and self-reliance in decision making and task performance. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) pushes the boundary of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit by identifying and testing next-generation medical care and crew health maintenance technologies. Clinical decision support (CDS) presents knowledge and data in a context aware manner to augment a crew members’ knowledge, skills and abilities during the process of observation, orientation, decisions and action. A comprehensive crew health and performance CDSS is required to augment crew capability and will be used in different scenarios for several reasons. In general, the CDSS’s role is to assist the crew in prevention, detection, diagnosis and treatment of crew health and performance related conditions that may arise in exploration spaceflight. For example, CDSS would assist a high acuity scenario such as a heart attack by supplying clear instructions, vital signs and treatment reminders. A lower severity scenario such as kidney stone risk could interface to vehicle systems and display more complex predictive data during a diagnosis. A CDSS needs to contribute to successful missions by maintaining a high performing crew who can potentially exhibit countless medical conditions related to derangements from the space environment (sleep, cognition, nutrition and exercise) as well as conditions intrinsic to humans anywhere. While supporting the crew’s ability to make sound clinical decisions is desirable in any mission, it is essential for exploration missions with significant communication delays, no evacuation capability, and extended exposure to the flight environment. Such missions correspond with medical Level of Care V (LOC V), the highest level specified in NASA-STD-3001. The project focuses on CDS implementation research to derive requirements for LOC V, where the need for increased autonomy results in new practices and the inclusion of non-clinical data, such as vehicle environmental measures and physical exercise results, from other human and vehicle domains and advanced analytics. The CDS project describes how the CDSS is intended to be used by defining concepts of operations (ConOps). The process to derive ConOps focuses on increased autonomy that reduces the likelihood and consequences of accepted medical conditions. These crew health and performance inputs are grouped by common datasets and analysis models. Use cases are derived to research new clinical scenarios, architectural development and workflows. Implementation research is conducted with protypes to inform assumptions and derive requirements. The project also establishes how externally developed analysis and approaches can be added to expand a clinical decision support system and thus highlight how a comprehensive system can be globally developed with collaborators. This presentation will cover example scenarios from the CDS ConOps and the method to derive them. One example scenario will be CDSS alerting an increased kidney stone risk during a mission, with diagnosis and treatment options provided during the intervention.

clinical decision support↗

Clinical Decision Support - Concepts of Operation

We are entering a new era in space exploration to return to the moon and explore Mars. Crew members operating independently during long duration space exploration missions will require a clinical decision support system (CDSS) to increase autonomy by augmenting their knowledge, skills and abilities in different scenarios. Significant changes to in-flight and habitat medical care due to constraints on mass, volume, power, crew time and medical evacuation capabilities are needed to increase crew autonomy and self-reliance in decision making and task performance. The Exploration Medical Capability (ExMC) Element of the Human Research Program (HRP) pushes the boundary of space medical systems to advance the care of astronauts on future exploration missions beyond low Earth orbit by identifying and testing next-generation medical care and crew health maintenance technologies. Clinical decision support (CDS) presents knowledge and data in a context aware manner to augment a crew members’ knowledge, skills and abilities during the process of observation, orientation, decisions and action. A comprehensive crew health and performance CDSS is required to augment crew capability and will be used in different scenarios for several reasons. In general, the CDSS’s role is to assist the crew in prevention, detection, diagnosis and treatment of crew health and performance related conditions that may arise in exploration spaceflight. For example, CDSS would assist a high acuity scenario such as a heart attack by supplying clear instructions, vital signs and treatment reminders. A lower severity scenario such as kidney stone risk could interface to vehicle systems and display more complex predictive data during a diagnosis. A CDSS needs to contribute to successful missions by maintaining a high performing crew who can potentially exhibit countless medical conditions related to derangements from the space environment (sleep, cognition, nutrition and exercise) as well as conditions intrinsic to humans anywhere. While supporting the crew’s ability to make sound clinical decisions is desirable in any mission, it is essential for exploration missions with significant communication delays, no evacuation capability, and extended exposure to the flight environment. Such missions correspond with medical Level of Care V (LOC V), the highest level specified in NASA-STD-3001. The project focuses on CDS implementation research to derive requirements for LOC V, where the need for increased autonomy results in new practices and the inclusion of non-clinical data, such as vehicle environmental measures and physical exercise results, from other human and vehicle domains and advanced analytics. The CDS project describes how the CDSS is intended to be used by defining concepts of operations (ConOps). The process to derive ConOps focuses on increased autonomy that reduces the likelihood and consequences of accepted medical conditions. These crew health and performance inputs are grouped by common datasets and analysis models. Use cases are derived to research new clinical scenarios, architectural development and workflows. Implementation research is conducted with protypes to inform assumptions and derive requirements. The project also establishes how externally developed analysis and approaches can be added to expand a clinical decision support system and thus highlight how a comprehensive system can be globally developed with collaborators. This presentation will cover example scenarios from the CDS ConOps and the method to derive them. One example scenario will be CDSS alerting an increased kidney stone risk during a mission, with diagnosis and treatment options provided during the intervention.

clinical decision support↗

An automated consultant for MACSYMA

A consultant is necessary whenever on is faced with a problem solving situation in a domain one does not fully understand. The lack of knowledge may be incidental, as it is when the domain or device is fairly simple but time constraints make it impossible for the user to learn all that is necessary. Computer systems like MACSYMA in which the level of commands is so close to the level of the task environment that the user is apt to confuse a simply defined procedure (like COEFF) with its mathematical counterpart (here coefficient) that it at best approximates. A computer program is described which has the capability of conversing with its user in English about a difficulty he has encountered, and providing information tailored to his need. The MACSYMA Advisor is a program distinct from MACSYMA with its own separate data base and expertise. For convenience the program can be called directly from MACSYMA and can access the user's data structures contained therein. The Advisor described here deals only with the "straightline" or nested use of MACSYMA commands and not loops or user-defined functions. The implementation of the Advisor relies heavily on an explict, internal "model" of the user's state of knowledge, his goals, and his "plan" for achieving them.

Genesereth, M. R.↗

PRAIS: Distributed, real-time knowledge-based systems made easy

This paper discusses an architecture for real-time, distributed (parallel) knowledge-based systems called the Parallel Real-time Artificial Intelligence System (PRAIS). PRAIS strives for transparently parallelizing production (rule-based) systems, even when under real-time constraints. PRAIS accomplishes these goals by incorporating a dynamic task scheduler, operating system extensions for fact handling, and message-passing among multiple copies of CLIPS executing on a virtual blackboard. This distributed knowledge-based system tool uses the portability of CLIPS and common message-passing protocols to operate over a heterogeneous network of processors.

Goldstein, David G.↗

Novel transition dynamics of topological solitons

Continuous phase transitions can be classified into ones characterized by local-order parameters and others that need additional topological constraints. The critical dynamics near the former transitions have been extensively studied, but the latter is less understood. We fill this gap in knowledge by studying the transition dynamics to a parity-breaking topological ground state called the chiral soliton lattice in quantum chromodynamics at finite temperature, baryon chemical potential, and an external magnetic field. We find a slowing down of the soliton’s translational motion as the critical magnetic field approaches, while the local relaxation rate to the solitonic state remains finite. The time required to converge to the stationary state strongly depends on the symmetry of the initial configuration, determining whether translational motion occurs during the dynamic process. Published by the American Physical Society 2024

Nishimura, Kentaro↗

Applications of the Landau bootstrap

We advocate a strategy of bootstrapping Feynman integrals from just knowledge of their singular behavior. This approach is complementary to other bootstrap programs, which exploit nonperturbative constraints such as unitarity, or amplitude-level constraints such as gauge invariance. We begin by studying where a Feynman integral can become singular, and the behavior it exhibits near these singularities. We then characterize the space of functions that we expect the integral to evaluate to, in order to formulate an appropriate ansatz. Finally, we derive constraints on where each singularity can appear in this ansatz, and use information about the expansion of the integral around singular points in order to determine the value of all remaining free coefficients. Throughout, we highlight how constraints that have previously only been derived for integrals with generic masses can be extended to integrals involving particles of equal or vanishing mass. We illustrate the effectiveness of this approach by bootstrapping a number of examples, including the four-point double box with a massive internal loop. Published by the American Physical Society 2025

Hannesdottir, Holmfridur S. (ORCID:000000025440208↗

Discovery of a Gamma-Ray Black Widow Pulsar by GPU-accelerated Einstein@Home

We report the discovery of 1.97 ms period gamma-ray pulsations from the 75 minute orbital-period binary pulsar now named PSR J1653-0158. The associated Fermi Large Area Telescope gamma-ray source 4FGL J1653.6-0158 has long been expected to harbor a binary millisecond pulsar. Despite the pulsar-like gamma-ray spectrum and candidate optical/X-ray associations—whose periodic brightness modulations suggested an orbit—no radio pulsations had been found in many searches. The pulsar was discovered by directly searching the gamma-ray data using the GPU-accelerated Einstein@Home distributed volunteer computing system. The multidimensional parameter space was bounded by positional and orbital constraints obtained from the optical counterpart. More sensitive analyses of archival and new radio data using knowledge of the pulsar timing solution yield very stringent upper limits on radio emission. Any radio emission is thus either exceptionally weak, or eclipsed for a large fraction of the time. The pulsar has one of the three lowest inferred surface magnetic-field strengths of any known pulsar with B surf ≈ 4 × 10 7 G. The resulting mass function, combined with models of the companion star's optical light curve and spectra, suggests a pulsar mass gsim 2 M ⊙ . The companion is lightweight with mass ~0.01 M ⊙ , and the orbital period is the shortest known for any rotation-powered binary pulsar. This discovery demonstrates the Fermi Large Area Telescope's potential to discover extreme pulsars that would otherwise remain undetected.

79 ASTRONOMY AND ASTROPHYSICS↗

A post-Viking view of Martian geologic evolution

The geologic evolution of Mars is reviewed on the basis of data obtained by the Viking and previous missions. Current knowledge of the mean density and moment of inertia factor of Mars are surveyed and the constraints these data place on the structure and composition of the interior are discussed. Inferences drawn about Martian surface composition and mineralogy from lava modeling studies, in situ analyses, remote sensing observations, flow morphometry and investigations of weathering under Martian conditions are presented, and data on the topography, gravity field and structural features are considered in relation to the structure and deformational history of the crust. The temporal and spatial distribution of volcanic units are considered as a constraint on the thermal evolution of the planet, and other constraints on Martian thermal history, such as magnetic field data, are reviewed. Finally, the volatile inventory of Mars is discussed based on elemental and isotopic atmospheric abundance data and geological constraints on H2O and CO2 abundances.

Arvidson, R. E.↗

Real-time collision avoidance in teleoperated whole-sensitive robot arm manipulators

A hybrid robot teleoperation system is presented which makes use of the methodology of motion planning for whole-sensitive robots to assist the operator in generating collision-free motion in a master-slave robot arm manipulator system. The system combines operator commands with data from the sensitive skin to guarantee safe motion for the entire body of the robot arm. The arm avoids obstacles automatically and in real time and moves in a collision-free manner although no prior knowledge of the objects in the environment is available to the motion planning system and no constraints are imposed on the obstacle shapes. The operator is thus relieved of the task of providing safety of the robot arm and surrounding objects.

Lumelsky, Vladimir J.↗

Theory and ontology for sharing temporal knowledge

Using current technology, the sharing or re-using of knowledge-bases is very difficult, if not impossible. ARPA has correctly recognized the problem and funded a knowledge sharing initiative. One of the outcomes of this project is a formal language called Knowledge Interchange Format (KIF) for representing knowledge that could be translated into other languages. Capturing and representing design knowledge and reasoning with them have become very important for NASA who is a pioneer of innovative design of unique products. For upgrading an existing design for changing technology, needs, or requirements, it is essential to understand the design rationale, design choices, options and other relevant information associated with the design. Capturing such information and presenting them in the appropriate form are part of the ongoing Design Knowledge Capture project of NASA. The behavior of an object and various other aspects related to time are captured by the appropriate temporal knowledge. The captured design knowledge will be represented in such a way that various groups of NASA who are interested in various aspects of the design cycle should be able to access and use the design knowledge effectively. To facilitate knowledge sharing among these groups, one has to develop a very well defined ontology. Ontology is a specification of conceptualization. In the literature several specific domains were studied and some well defined ontologies were developed for such domains. However, very little, or no work has been done in the area of representing temporal knowledge to facilitate sharing. During the ASEE summer program, I have investigated several temporal models and have proposed a theory for time that is flexible to accommodate the time elements, such as, points and intervals, and is capable of handling the qualitative and quantitative temporal constraints. I have also proposed a primitive temporal ontology using which other relevant temporal ontologies can be built. I have investigated various issues of sharing knowledge and have proposed a formal framework for modeling the concept of knowledge sharing. This work may be implemented and tested in the software environment supplied by Knowledge Based System, Inc.

Loganantharaj, Rasiah↗

He-3 and other lunar volatiles

Constraints are considered and estimates are given for the abundances of He-3, other noble gases, and chemically reactive volatiles (e.g., H, C, N, S, F, Cl) on the Moon. For the case of surface inventories, solar wind particles implanted into grains on the surface of the Moon provide an accessible, though not necessarily abundant, source of H, C, N and the noble gases. Solar wind implanted species are concentrated in the infest grain sized, and are only found in the upper few meters of the regolith, where there are grains that have been directly exposed to the Sun. Elemental abundances in surface soils are typically 10s of mg/g, and vary according to the exposure history of the soil. The abundance of the rare, but possibly economically important, isotope He-3 is typically a few mg/g. The largest uncertainty in estimates of the total lunar abundance of solar wind implanted species comes from the lack of knowledge of their distribution with depth below the upper meter or two. For the case of bulk inventories, constraints resulting from lunar sample analyses and from physical chemical models of volatile behavior during the hypothesized giant impact origin of the Moon is used to give estimated abundances.

Fegley, B., Jr.↗

Navigation Strategy for the Mars 2001 Lander Mission

The Mars Surveyor Program (MSP) is an ongoing series of missions designed to robotically study, map and search for signs of life on the planet Mars. The MSP 2001 project will advance the effort by sending an orbiter, a lander and a rover to the red planet in the 2001 opportunity. Each vehicle will carry a science payload that will Investigate the Martian environment on both a global and on a local scale. Although this mission will not directly search for signs of life, or cache samples to be returned to Earth, it will demonstrate certain enabling technologies that will be utilized by the future Mars Sample Return missions. One technology that is needed for the Sample Return mission is the capability to place a vehicle on the surface within several kilometers of the targeted landing site. The MSP'01 Lander will take the first major step towards this type of precision landing at Mars. Significant reduction of the landed footprint will be achieved through two technology advances. The first, and most dramatic, is hypersonic aeromaneuvering; the second is improved approach navigation. As a result, the guided entry will produce in a footprint that is only tens of kilometers, which is an order of magnitude improvement over the Pathfinder and Mars Polar Lander ballistic entries. This reduction will significantly enhance scientific return by enabling the potential selection of otherwise unreachable landing sites with unique geologic interest and public appeal. A landed footprint reduction from hundreds to tens of kilometers is also a milestone on the path towards human exploration of Mars, where the desire is to place multiple vehicles within several hundred meters of the planned landing site. Hypersonic aeromaneuvering is an extension of the atmospheric flight goals of the previous landed missions, Pathfinder and Mars Polar Lander (MPL), that utilizes aerodynamic lift and an autonomous guidance algorithm while in the upper atmosphere. The onboard guidance algorithm will control the direction of the lift vector, via bank angle modulation, to keep the vehicle on the desired trajectory. While numerous autonomous guidance algorithms have been developed for use during hypersonic flight at Earth, this will be the first flight of an autonomously directed lifting entry vehicle at Mars. However, without sufficient control and knowledge of the atmospheric entry conditions, the guidance algorithm will not perform effectively. The goal of the interplanetary navigation strategy is to deliver the spacecraft to the desired entry condition with sufficient accuracy and knowledge to enable satisfactory guidance algorithm performance. Specifically, the entry flight path angle must not exceed 0.27 deg. to a 3 sigma confidence level. Entry errors will contribute directly to the size of the landed footprint and the most significant component is entry flight path angle. The size of the entry corridor is limited on the shallow side by integrated heating constraints, and on the steep side by deceleration (g-load) and terminal descent propellant. In order to meet this tight constraint it is necessary to place a targeting maneuver seven hours prior to the time of entry. At this time the trajectory knowledge will be quite accurate, and the effects of maneuver execution errors will be small. The drawback is that entry accuracy is dependent on the success of this final late maneuver. Because propulsive maneuvers are critical events, it is desirable to minimize their occurrence and provide the flight team with as much response time as possible in the event of a spacecraft fault. A mission critical maneuver at Entry - 7 hours does not provide much fault tolerance, and it is desirable to provide a strategy that minimizes reliance on this maneuver. This paper will focus on the Improvements in interplanetary navigation that will decrease entry errors and will reduce the landed footprint, even in the absence of aeromaneuvering. The easiest to take advantage of are Improvements In the knowledge of the Mars ephemeris and gravity field due to the MGS and MSP'98 missions. Improvements In data collection and reduction techniques such as "precislon ranging' and near-simultaneous tracking will also be utilized. In addition to precise trajectory control, a robust strategy for communications and flight operations must also be demonstrated. The result Is a navigation and communications strategy on approach that utilizes optimal maneuver placement to take advantage of trajectory knowledge, minimizes risk for the flight operations team, is responsive to spacecraft hardware limitations, and achieves the entry corridor. The MSP2001 mission Is managed at JPL under the auspices of the Mars Exploration Directorate. The spacecraft flight elements are built and managed by Lockheed-Martin Astronautics in Denver, Colorado.

Mase, Robert A.↗

Cognitive Modeling of Social Behaviors

The driving theme of cognitive modeling for many decades has been that knowledge affects how and which goals are accomplished by an intelligent being (Newell 1991). But when one examines groups of people living and working together, one is forced to recognize that whose knowledge is called into play, at a particular time and location, directly affects what the group accomplishes. Indeed, constraints on participation, including roles, procedures, and norms, affect whether an individual is able to act at all (Lave & Wenger 1991; Jordan 1992; Scribner & Sachs 1991). To understand both individual cognition and collective activity, perhaps the greatest opportunity today is to integrate the cognitive modeling approach (which stresses how beliefs are formed and drive behavior) with social studies (which stress how relationships and informal practices drive behavior). The crucial insight is that norms are conceptualized in the individual &nd as ways of carrying out activities (Clancey 1997a, 2002b). This requires for the psychologist a shift from only modeling goals and tasks - why people do what they do - to modeling behavioral patterns-what people do-as they are engaged in purposeful activities. Instead of a model that exclusively deduces actions from goals, behaviors are also, if not primarily, driven by broader patterns of chronological and located activities (akin to scripts). This analysis is particular inspired by activity theory (Leont ev 1979). While acknowledging that knowledge (relating goals and operations) is fundamental for intelligent behavior, activity theory claims that a broader driver is the person s motives and conceptualization of activities. Such understanding of human interaction is normative (i.e., viewed with respect to social standards), affecting how knowledge is called into play and applied in practice. Put another way, how problems are discovered and framed, what methods are chosen, and indeed who even cares or has the authority to act, are all constrained by norms, which are conceived and enacted by individuals.

Clancey, William J.↗

Theoretical and calculable dependent variables and their covariance in nuclear data libraries [Slides]

This presentation begins by defining observables, including theoretical observable, calculable observable, and measured observable. It also provides definitions and examples of experimental effects. Additionally, uncertainty in evaluated libraries and a metric to probe evaluated uncertainty is presented. In conclusion, being related to theoretical quantities such as resonance parameters, the uncertainty in ENDF libraries (e.g., ENDF/B-VIII.0) can be overestimated because it is usually evaluated under the guidance of experimental uncertainty: lim Δσexp.corr.→0 Δσ = Δσ theoretical model . The presentation states that a clear distinction of the uncertainty between nuclear theoretical models and experimental corrections should be revisited and this is important since (e.g., transport) simulations need theoretical quantities convoluted with specific operational parameters and material configurations. It also states that strong coupling between uncertainty quantification methodologies and optimization procedures exists, and it is necessary to develop methodologies to obtain uncertainty on theoretical models from physical and mathematical constraints.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Moving beyond the constraints of chemistry via crystal structure discovery with isotropic multiwell pair potentials

The rigid constraints of chemistry-dictated by quantum mechanics and the discrete nature of the atom-limit the set of observable atomic crystal structures. What structures are possible in the absence of these constraints? Here, we systematically crystallize one-component systems of particles interacting with isotropic multiwell pair potentials. We investigate two tunable families of pairwise interaction potentials. Our simulations self-assemble a multitude of crystal structures ranging from basic lattices to complex networks. Sixteen of the structures have natural analogs spanning all coordination numbers found in inorganic chemistry. Fifteen more are hitherto unknown and occupy the space between covalent and metallic coordination environments. The discovered crystal structures constitute targets for self-assembly and expand our understanding of what a crystal structure can look like.

crystal structures↗