The Cusp Conditions for Molecular Wave Functions
Cusp conditions to describe behavior of wave function at singularities of Coulomb potential corresponding to coalescence of two or more particles - diatomic molecules
COULOMB POTENTIAL↗
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Nonhysteretic Capillary Pressure in Two‐Fluid Porous Medium Systems: Definition, Evaluation, Validation, and Dynamics
Abstract A closure relation for capillary pressure plays an important role in the formulation of both traditional and evolving models of two‐fluid‐phase flow in porous medium systems. We review the traditional approaches to define capillary pressure, to describe it mathematically, to determine parameters for this relation, and to constrain the domain of applicability of this relation. In contrast to the traditional approach, we provide a rigorous, multiscale definition of capillary pressure, define the state domain of interest in practice, summarize computational and experimental approaches to investigate the system state, and apply the methods for two‐fluid states in a model ink bottle system, the classical Finney pack of spheres, and a synthetic sphere pack system. The results of these applications show that a state equation exists that describes capillary pressure without hysteresis. This state equation parameterizes a function that describes the nonwetting phase volume fraction in terms of the capillary pressure, the interfacial area, and the specific Euler characteristic of the nonwetting phase. Furthermore, this state equation applies over the complete range of conditions encountered in practice, and it applies under both equilibrium and dynamic conditions. This state equation involving capillary pressure forms an important foundation for the development of the next generation of macroscale two‐fluid‐phase flow models in porous medium systems.
Miller, C. T.↗
Supplemental basis functions for the second transition row elements
It is noted that for molecular calculations, the basis sets presented by Huzinaga (1977) need to be augmented by (1) 5p functions to describe the 5s - 5p near degeneracy; (2) a diffuse 4d function to provide for a balanced description of the 5s2 4dn, 5s1 4d(n+1), and 4d(n+2) states of the atom; and (3) a set of 4f functions to correlate the 4d functions. Here, the diffuse 4d function is similar in function to the diffuse 3d function for the first transition row elements recommended by Hay (1977). A table is included giving the optimized values for the diffuse 4d, the 5p, and 4f (STO exponent) functions. The diffuse 4d function and the 5p functions are optimized at the SCF level on the basis of the 5s1 4d(n+1) state (except for Pd, which is optimized for the 4d10 state) and the 5s1 5p1 4dn state, respectively. The table also gives the energies and the atomic symmetries for each of the SCF calculations.
Walch, S. P.↗
Streamwise computation of three-dimensional flows using two stream functions
An approach to compute 3D flows using two stream functions is presented. The independent variables used are chi, a spatial coordinate, and xi and eta, values of stream functions along two sets of suitably chosen intersecting stream surfaces. The dependent variables used are the streamwise velocity, and two functions that describe the stream surfaces. Since the value of a stream function is constant along the solid boundaries, this choice of variables makes it easy to satisfy the boundary conditions. To illustrate the approach, computations of incompressible potential flow through a circular-to-rectangular transition duct are also presented.
Greywall, M. S.↗
Defining A Modelling Language to Support Functional Hazard Assessment
Functional Hazard Assessment (FHA) is a key early-stage engineering process that supports the incorporation of safety in design by identifying the high-level functional hazards the system may encounter. While many FHA-like methodologies have been proposed in the design engineering literature, many of these methodologies have had difficulty becoming accepted industry practice. Industry standards, on the other hand, either provide too little recommendation on how to represent the function of the system to perform FHA, or rely on existing design artefacts which insufficiently support the goals of the process. This paper presents some of the problems with current modeling languages (both proposed and used) for FHA which limit the scope, expressiveness, flexibility, and precision of the analysis. It then outlines desirable principles an FHA-supporting analysis language should embody, and introduces the Functional Reasoning Design Language (FRDL), a formal modeling language for describing the functional elements of a system and their interactions, which aims to satisfy these principles. To demonstrate the use of this language, the modeling and hazard analysis of a disaster response drone is presented. While this case study is limited in scope, it highlights how FRDL can represent system function while reducing the ambiguity present in typical FHA-supporting functional modeling languages
Hazard Assessment↗
Defining A Modelling Language to Support Functional Hazard Assessment
Functional Hazard Assessment (FHA) is a key early-stage engineering process that supports the incorporation of safety in design by identifying the high-level functional hazards the system may encounter. While many FHA-like methodologies have been proposed in the design engineering literature, many of these methodologies have had difficulty becoming accepted industry practice. Industry standards, on the other hand, either provide little recommendation on how to represent the function of the system to perform FHA, or rely on readily-available models with little justification in design theory. This paper presents some of the problems with current modelling languages used for FHA which limit the scope, expressiveness, flexibility, and precision of the analysis, as well as desirable principles an FHA-supporting analysis language should embody. It further introduces the Functional Reasoning Design Language (FRDL), a formal modelling language for describing the functional behaviors of a system and their interactions which satisfies these principles. To demonstrate the use of this language, the modelling and hazard analysis of a disaster response drone is presented.
safety analysis↗
Ionization of multielectron atoms by fast charged particles.
Using plane waves to describe the incident and scattered particles, and screened hydrogenic and Coulomb functions to describe the atomic electrons before and after ejections, we have calculated the differential and total ionization cross sections of 11 atoms and one ion by electron impact, and ionization of helium by proton impact. The effective charges of the screened hydrogenic functions are fixed by the Hartree-Fock calculations. Calculations have been carried out for the atomic s, p, and d electrons. For low atomic numbers, we find reasonable agreement with the experimental data. For intermediate atomic numbers, we expect our results to overestimate the actual cross sections, since our choice of a unit charge for the Coulomb function of the ejected electrons will overestimate the atomic dipole potential strength, and in turn the high-energy cross sections. The advantage of the method presented here is that the ionization amplitude is given in analytic form. This may allow further analysis on this amplitude, and facilitates extension of the numerical integration for the cross section to high impact energies.
Omidvar, K.↗
Exploring the Connection Between Sampling Problems in Bayesian Inference and Statistical Mechanics
The Bayesian and statistical mechanical communities often share the same objective in their work - estimating and integrating probability distribution functions (pdfs) describing stochastic systems, models or processes. Frequently, these pdfs are complex functions of random variables exhibiting multiple, well separated local minima. Conventional strategies for sampling such pdfs are inefficient, sometimes leading to an apparent non-ergodic behavior. Several recently developed techniques for handling this problem have been successfully applied in statistical mechanics. In the multicanonical and Wang-Landau Monte Carlo (MC) methods, the correct pdfs are recovered from uniform sampling of the parameter space by iteratively establishing proper weighting factors connecting these distributions. Trivial generalizations allow for sampling from any chosen pdf. The closely related transition matrix method relies on estimating transition probabilities between different states. All these methods proved to generate estimates of pdfs with high statistical accuracy. In another MC technique, parallel tempering, several random walks, each corresponding to a different value of a parameter (e.g. "temperature"), are generated and occasionally exchanged using the Metropolis criterion. This method can be considered as a statistically correct version of simulated annealing. An alternative approach is to represent the set of independent variables as a Hamiltonian system. Considerab!e progress has been made in understanding how to ensure that the system obeys the equipartition theorem or, equivalently, that coupling between the variables is correctly described. Then a host of techniques developed for dynamical systems can be used. Among them, probably the most powerful is the Adaptive Biasing Force method, in which thermodynamic integration and biased sampling are combined to yield very efficient estimates of pdfs. The third class of methods deals with transitions between states described by rate constants. These problems are isomorphic with chemical kinetics problems. Recently, several efficient techniques for this purpose have been developed based on the approach originally proposed by Gillespie. Although the utility of the techniques mentioned above for Bayesian problems has not been determined, further research along these lines is warranted
Pohorille, Andrew↗
The Lorenzo–Hartley’s function for fractional calculus and its applications pertaining to fractional order modelling of anomalous relaxation in dielectrics
Considering the applications and a great significance of the study pertaining to generalized functions in applied sciences, the author investigated the Lorenzo–Hartley’s function which is a generalization of classical functions widely used in fractional calculus. The Laplace transform pairs are derived and the requirements for the Lorenzo–Hartley’s function G{sub ν,μ,δ}(a,c,t) to be completely monotonic (for t>0) are investigated. The author has shown the applications of this generalized function to describe the relaxation models, particularly in dielectrics. The Lorenzo–Hartley’s function G{sub ν,μ,δ}(a,c,t) of a real variable t is considered to investigate a computable mathematical framework for standard Debye and non-Debye relaxation processes in dielectric materials. The non-negative spectral distribution function is obtained for the corresponding response function. It is also demonstrated that the classical models like Cole–Cole (C–C), Davidson–Cole (D–C), and Havriliak–Negami (H–N) for non-Debye relaxation and standard Debye relaxation are the particular cases of the Lorenzo–Hartley’s function. Some of the study cases are also worked out to visualize the effects of variations of parameters on the response function and corresponding spectral distribution function. A generalized and unified fractional relaxation differential equation which governs response functions for classical dielectrics models pertaining to non-Debye relaxation (C–C, D–C, and H–N) is also established in the present investigation.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Flight Surgeon Survey Results Review: Long-Duration Artemis Medical System ConOps
Background: The Artemis Mission Functional Medical Concept of Operation (ConOp) is an operational document that describes the functional medical capabilities and concept of operations for early Artemis missions of around 30 days duration. It is currently under revision for longer missions (180+ days), aiming to build a foundational diagnostic and treatment capabilities list considering mission parameters, crew selection and training, and mass/volume constraints. An interview of NASA operational flight surgeons was completed to start the revision of the medical ConOp. Methods: In the survey, 20 experienced NASA flight surgeons responded to 57 standardized questions covering 17 categories, 22 questions of which were covered in this analysis including 4 categories: Cardiovascular, Catastrophic Situations, Pulmonary, and Respiratory/O2 Support. These results were categorized into recommendations and observations. The recommendations were used to objectively quantify the responses to look for consensus, differences and uncertainty among responses. The observations remain important but were not included in this review. Analysis: Regarding questions related to changes in medical conditions treated for long-duration missions, percentage of “No Change” responses varied from 20% to 75%. In the “Change” treatment plan responses, a variety of recommendations were made, which were further made into graphics for better illustration. Additionally, recommendations on capability questions in multiple systems were visualized altogether in one product. Discussion: This work demonstrates the importance of collaboration and thorough analysis amongst experienced NASA flight surgeons for helping establish medical systems and contributing to the likelihood of mission success during Artemis long-duration missions. Through this review, we were able to identify some positive attributes as well as areas for improvement, which will facilitate further discussions.
Andrew Bushong↗
Flight Surgeon Survey Results Review: Long-Duration Artemis Medical System ConOps
The Artemis Mission Functional Medical Concept of Operation (ConOp) is an operational document that describes the functional medical capabilities and concept of operations for early Artemis missions of around 30 days duration. It is currently under revision for longer missions (180+ days), aiming to build a foundational diagnostic and treatment capabilities list considering mission parameters, crew selection and training, and mass/volume constraints. An interview of NASA operational flight surgeons was completed to start the revision of the medical ConOp.
Andrew Bushong↗
Media independent interface. Interface control document
A Media Independent Interface (MII) is specified, using current standards in the industry. The MII is described in hierarchical fashion. At the base are IEEE/International Standards Organization (ISO) documents (standards) which describe the functionality of the software modules or layers and their interconnection. These documents describe primitives which are to transcent the MII. The intent of the MII is to provide a universal interface to one or more Media Access Contols (MACs) for the Logical Link Controller and Station Manager. This interface includes both a standardized electrical and mechanical interface and a standardized functional specification which defines the services expected from the MAC.
Source record↗
The Gene Ontology knowledgebase in 2026
Abstract The Gene Ontology (GO) knowledgebase (https://geneontology.org) is a comprehensive resource describing the functions of genes. The GO knowledgebase is regularly updated and improved. We describe here the major updates that have been made in the past 3 years. The ontology and annotations have been expanded and revised, particularly in several areas of biology: cellular metabolism, multi-organism interactions (e.g. host-pathogen), extracellular matrix proteins, chromatin remodeling (e.g. the “histone code”), and noncoding RNA functions. We have released version 2 of a comprehensive set of integrated, reviewed annotations for human genes, which we call the “functionome.” We have also dramatically increased the number of GO-CAM models, with over 1500 models of metabolic and signaling pathways, primarily in human, mouse, budding and fission yeast, and fruit fly. Finally, we discuss our current recommendations and future prospects of AI in the use and development of GO.
Aleksander, Suzi A (ORCID:0000000167872901)↗
Orbiter ECLSS support of Shuttle payloads
The orbiter ECLSS (Environmental Control and Life Support System) provides the functions of atmosphere revitalization, crew life support, and active thermal control. This paper describes these functions as they relate to the support of Shuttle payloads, including automated spacecraft, Spacelab and Department of Defense missions. Functional and performance requirements for the orbiter ECLSS which affect payload support are presented for the atmosphere revitalization subsystem, the food, water and waste subsystem, and the active thermal control subsystem. Schematics for these subsystems are also described. Finally, based on the selected orbiter configuration, preliminary design and off-design thermodynamic data are presented to quantify the baseline orbiter capability; to quantify the payload chargeable penalties for increasing this support; and to identify the significant limits of orbiter ECLSS support available to Shuttle payloads.
Jaax, J. R.↗
Structural and Functional Characterization of YdjI, an Aldolase of Unknown Specificity in Escherichia coli K12
The ydj gene cluster is found in 80% of sequenced Escherichia coli genomes and other closely related species in the human microbiome. On the basis of the annotations of the enzymes located in this cluster, it is expected that together they catalyze the catabolism of an unknown carbohydrate. The focus of this investigation is on YdjI, which is in the ydj gene cluster of E. coli K-12. It is predicted to be a class II aldolase of unknown function. Here we describe a structural and functional characterization of this enzyme. YdjI catalyzes the hydrogen/deuterium exchange of the pro- S hydrogen at C3 of dihydroxyacetone phosphate (DHAP). In the presence of DHAP, YdjI catalyzes an aldol condensation with a variety of aldo sugars. YdjI shows a strong preference for higher-order (seven-, eight-, and nine-carbon) monosaccharides with specific hydroxyl stereochemistries and a negatively charged terminus (carboxylate or phosphate). The best substrate is l -arabinuronic acid with an apparent k cat of 3.0 s –1 . The product, l - glycero - l - galacto -octuluronate-1-phosphate, has a k cat / K m value of 2.1 × 10 3 M –1 s –1 in the retro-aldol reaction with YdjI. This is the first recorded synthesis of l - glycero - l - galacto -octuluronate-1-phosphate and six similar carbohydrates. The crystal structure of YdjI, determined to a nominal resolution of 1.75 Å (Protein Data Bank entry 6OFU ), reveals unusual positions for two arginine residues located near the active site. Furthermore, computational docking was utilized to distinguish preferable binding orientations for l - glycero - l - galacto -octuluronate-1-phosphate. These results indicate a possible alternative binding orientation for l - glycero - l - galacto -octuluronate-1-phosphate compared to that observed in other class II aldolases, which utilize shorter carbohydrate molecules.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
The architecture of the High Performance Storage System (HPSS)
The rapid growth in the size of datasets has caused a serious imbalance in I/O and storage system performance and functionality relative to application requirements and the capabilities of other system components. The High Performance Storage System (HPSS) is a scalable, next-generation storage system that will meet the functionality and performance requirements or large-scale scientific and commercial computing environments. Our goal is to improve the performance and capacity of storage by two orders of magnitude or more over what is available in the general or mass marketplace today. We are also providing corresponding improvements in architecture and functionality. This paper describes the architecture and functionality of HPSS.
Teaff, Danny↗
Intermittent Behavior of the Separated Boundary Layer along the Suction Surface of a Low Pressure Turbine Blade under Periodic Unsteady Flow Conditions
The paper experimentally and theoretically studies the effects of periodic unsteady wake flow and aerodynamic characteristics on boundary layer development, separation and re-attachment along the suction surface of a low pressure turbine blade. The experiments were carried out at Reynolds number of 110,000 (based on suction surface length and exit velocity). For one steady and two different unsteady inlet flow conditions with the corresponding passing frequencies, intermittency behaviors were experimentally and theoretically investigated. The current investigation attempts to extend the intermittency unsteady boundary layer transition model developed in previously to the LPT cases, where separation occurs on the suction surface at a low Reynolds number. The results of the unsteady boundary layer measurements and the intermittency analysis were presented in the ensemble-averaged and contour plot forms. The analysis of the boundary layer experimental data with the flow separation, confirms the universal character of the relative intermittency function which is described by a Gausssian function.
Oeztuerk, B↗
A formalism for extracting track functions from jet measurements
The continued success of the jet substructure program will require widespread use of tracking information to enable increasingly precise measurements of a broader class of observables. The recent reformulation of jet substructure in terms of energy correlators has simplified the incorporation of universal non-perturbative matrix elements, so called “track functions”, in jet substructure calculations. These advances make it timely to understand how these universal non-perturbative functions can be extracted from hadron collider data, which is complicated by the use jet algorithms. In this paper we introduce a new class of jet functions, which we call (semi-inclusive) track jet functions, which describe measurements of the track energy fraction in identified jets. These track jet functions can be matched onto the universal track functions, with perturbatively calculable matching coefficients that incorporate the jet algorithm dependence. We perform this matching, and present phenomenological results for the charged energy fraction in jets at the LHC and EIC/HERA at collinear next-to-leading logarithmic accuracy. We show that higher moments of the charged energy fraction directly exhibit non-linear Lorentzian renormalization group flows, allowing the study of these flows with collider data. Our factorization theorem enables the extraction of universal track functions from jet measurements, opening the door to their use for a precision jet substructure program.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗