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NASA NTRS2013

Assessment of Ice Shape Roughness Using a Self-Orgainizing Map Approach

Self-organizing maps are neural-network techniques for representing noisy, multidimensional data aligned along a lower-dimensional and nonlinear manifold. For a large set of noisy data, each element of a finite set of codebook vectors is iteratively moved in the direction of the data closest to the winner codebook vector. Through successive iterations, the codebook vectors begin to align with the trends of the higher-dimensional data. Prior investigations of ice shapes have focused on using self-organizing maps to characterize mean ice forms. The Icing Research Branch has recently acquired a high resolution three dimensional scanner system capable of resolving ice shape surface roughness. A method is presented for the evaluation of surface roughness variations using high-resolution surface scans based on a self-organizing map representation of the mean ice shape. The new method is demonstrated for 1) an 18-in. NACA 23012 airfoil 2 AOA just after the initial ice coverage of the leading 5 of the suction surface of the airfoil, 2) a 21-in. NACA 0012 at 0AOA following coverage of the leading 10 of the airfoil surface, and 3) a cold-soaked 21-in.NACA 0012 airfoil without ice. The SOM method resulted in descriptions of the statistical coverage limits and a quantitative representation of early stages of ice roughness formation on the airfoils. Limitations of the SOM method are explored, and the uncertainty limits of the method are investigated using the non-iced NACA 0012 airfoil measurements.

Icing↗

NASA NTRS2012

Is Water a Universal Solvent for Life?

There are strong reasons to believe that the laws, principles and constraints of physics and chemistry are universal. It is much less clear how this universality translates into our understanding of the origins of life. Conventionally, discussions of this topic focus on chemistry that must be sufficiently rich to seed life. Although this is clearly a prerequisite for the emergence of living systems, I propose to focus instead on self-organization of matter into functional structures capable of reproduction, evolution and responding to environmental changes. In biology, most essential functions are largely mediated by noncovalent interactions (interactions that do not involve making or breaking chemical bonds). Forming chemical bonds is only a small part of what living systems do. There are specific implications of this point of view for universality. I will concentrate on one of these implications. Strength of non-covalent interactions must be properly tuned. If they were too weak, the system would exhibit undesired, uncontrolled response to natural fluctuations of physical and chemical parameters. If they were too strong kinetics of biological processes would be slow and energetics costly. This balance, however, is not a natural property of complex chemical systems. Instead, it has to be achieved with the aid of an appropriate solvent for life. In particular, potential solvents for life must be characterized by a high dielectric constant to ensure solubility of polar species and sufficient flexibility of biological structures stabilized by electrostatic interactions. Among these solvents, water exhibits a remarkable trait that it also promotes solvophobic (hydrophobic) interactions between non-polar species, typically manifested by a tendency of these species to aggregate and minimize their contacts with the aqueous solvent. Hydrophobic interactions are responsible, at least in part, for many self-organization phenomena in biological systems, such as the formation of cellular boundary structures or protein folding. Strengths of electrostatic and hydrophobic interactions are similar and can be balanced over a wide range of temperatures, which considerably increases the repertoire of interactions that can be used to modulate biological functions. Some properties of water, e.g. its chemical activity against polymerization reactions, are considered as unfavorable to life. In actuality, this might be a favorable trait because life requires a balance between constructive and destructive processes. For example, molecules synthesized in response to specific conditions must be degraded once these conditions change. Otherwise regulation of biological processes would be virtually impossible. Water might not be the only liquid with favorable properties for supporting life. It has been proposed that formamide, which might be present elsewhere in the universe in sufficient quantities to warrant interest, could be a potential alternative to water for the origin of life. However, this will remain highly hypothetical until it is demonstrated in further studies on its physical, chemical and biological properties it is capable of mediating self-organization of matter and providing proper balance between different types of non-covalent interactions.

Pohorill, Andrew↗

DOE OSTI2025

Field-Driven Out-of-Equilibrium Collective Patterns for Swarm Micro-Robotics

Soft robotics has been rapidly advancing, offering significant improvements over traditional rigid robotic systems through the use of compliant materials that enhance adaptability and interaction with the environment. However, current approaches face critical challenges, including the reliance on complex “top-down” fabrication techniques and the difficulty of wireless powering and control at the microscale. Swarm robotics introduces a paradigm shift, leveraging collective dynamics to achieve cooperative and adaptable behaviors among multiple robotic units. Inspired by nature, this “bottom-up” approach enables swarm robots to execute task-specific reconfigurations, enhancing flexibility and robustness. Field-driven active colloids emerge as a promising platform for swarm microrobotics, capable of self-propulsion and self-organization into dynamic collective patterns under external field excitation and manipulation. These systems mimic biologically inspired swarm behaviors, such as flocking and vortex formation, providing a versatile foundation for designing innovative swarm microrobots. Here, this review discusses the principles of electric and magnetic field-driven collective self-organization, focusing on the particle dynamics, the emergence of collective swarm patterns, and illustrative examples of functional swarm microrobots. It concludes with future perspectives on harnessing these systems for adaptive, scalable, and multifunctional microrobotic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

NASA NTRS2005

The Future of Bio-technology

Hosts of technologies, most notably in electronics, have been on the path of miniaturization for decades and in 2005 they have crossed the threshold of the nano-scale. Crossing the nano-scale threshold is a milestone in miniaturization, setting impressive new standards for component-packing densities. It also brings technology to a scale at which quantum effects and fault tolerance play significant roles and approaches the feasible physical limit form many conventional "top-down" manufacturing methods. I will suggest that the most formidable manufacturing problems in nanotechnology will be overcome and major breakthroughs will occur in a host of technologies, when nanotechnology converges with bio-technology; i.e. I will argue that the future of bio-technology is in nanotechnology. In 2005, methods in molecular biology, microscopy, bioinformatics, biochemistry, and genetic engineering have focused considerable attention on the nano-scale. On this scale, biology is a kind of recursive chemistry in which molecular recognition, self-assembly, self-organization and self-referencing context-control lead to the emergence of the complexity of structures and processes that are fundamental to all life forms. While we are still far from understanding this complexity, we are on the threshold of being able to use at least some of these biological properties for .technology. I will discuss the use of biomolecules, such as DNA, RNA, and proteins as "tools" for the bio-technologist of the future. More specifically, I will present in some detail an example of how we are using a genetically engineered 60-kDa protein (HSP60) from an organism living in near boiling sulfuric acid to build nano-scale templates for arranging metallic nanoparticles. These "extremophile" HSP60s self-assemble into robust double-ring structures called "chaperonins," which further assemble into filaments and arrays with nanometer accuracy. I will discuss our efforts to use chaperonins to organize quantum dots, electronic and magnetic nano-particles for electronic and photonic applications.

Trent, Jonathan↗

NASA NTRS2006

Autonomous Information Unit: Why Making Data Smart Can also Make Data Secured?

In this paper, we introduce a new fine-grain distributed information protection mechanism which can self-protect, self-discover, self-organize, and self-manage. In our approach, we decompose data into smaller pieces and provide individualized protection. We also provide a policy control mechanism to allow 'smart' access control and context based re-assembly of the decomposed data. By combining smart policy with individually protected data, we are able to provide better protection of sensitive information and achieve more flexible access during emergency conditions. As a result, this new fine-grain protection mechanism can enable us to achieve better solutions for problems such as distributed information protection and identity theft.

data security↗

DOE OSTI2025

AI‐Accelerated Optimization of Self‐Assembled Organic Mixed Ionic‐Electronic Conductors (OMIEC) (Final Report)

This document describes research activities, products and outcomes of a DOE-funded program to help accelerate development of Organic Mixed Ionic Electronic Conductors (OMIECs) using neutron scattering and high-throughput experimentation. OMIECs are organic materials that conduct both ionic and electronic charge carriers. For these new OMIEC materials, self-assembling ion-conducting block copolymers (BCPs) are used as a structural template for electronic conducting polymers. This forms OMIECs with long-range structural order that can help facilitate long-range electronic transport. The conductive properties of OMIECs are closely associated with their structure, which is affected by solution conditions and polymer macromolecular designs. Thus high-throughput experimentation has been implemented to explore this large design space effectively. The BCP-CP OMIEC systems explored are composed of ion-conducting diblock or triblock copolymers containing polyethylene oxide (PEO), di(ethylene glycol) ethyl ether acrylate (DEGEEA) or poly(ethylene glycol) methyl ether acrylate) (PEGMEA) hydrophilic blocks. These blocks will be coupled with either polypropylene oxide (PPO) or polyheptafluorobutyl acrylate (PHFBA) hydrophobic blocks to drive assembly. The electronic conducting component consists of several different types of conjugated polymers. Small angle scattering of neutrons and X-rays (SANS/SAXS) as well as electrochemical analysis have been coupled with modern algorithms for autonomous research using artificial intelligence (AI).

36 MATERIALS SCIENCE↗

NASA NTRS1993

Communications and control for electric power systems: Power flow classification for static security assessment

This report investigates the classification of power system states using an artificial neural network model, Kohonen's self-organizing feature map. The ultimate goal of this classification is to assess power system static security in real-time. Kohonen's self-organizing feature map is an unsupervised neural network which maps N-dimensional input vectors to an array of M neurons. After learning, the synaptic weight vectors exhibit a topological organization which represents the relationship between the vectors of the training set. This learning is unsupervised, which means that the number and size of the classes are not specified beforehand. In the application developed in this report, the input vectors used as the training set are generated by off-line load-flow simulations. The learning algorithm and the results of the organization are discussed.

Niebur, D.↗

NASA NTRS1990

Intelligent manipulation technique for multi-branch robotic systems

New analytical development in kinematics planning is reported. The INtelligent KInematics Planner (INKIP) consists of the kinematics spline theory and the adaptive logic annealing process. Also, a novel framework of robot learning mechanism is introduced. The FUzzy LOgic Self Organized Neural Networks (FULOSONN) integrates fuzzy logic in commands, control, searching, and reasoning, the embedded expert system for nominal robotics knowledge implementation, and the self organized neural networks for the dynamic knowledge evolutionary process. Progress on the mechanical construction of SRA Advanced Robotic System (SRAARS) and the real time robot vision system is also reported. A decision was made to incorporate the Local Area Network (LAN) technology in the overall communication system.

Chen, Alexander Y. K.↗

NASA NTRS2016

Photospheric Current Spikes and Their Possible Association with Flares - Results from an HMI Data Driven Model

A data driven, near photospheric magnetohydrodynamic model predicts spikes in the horizontal current density, and associated resistive heating rate per unit volume Q. The spikes appear as increases by orders of magnitude above background values in neutral line regions (NLRs) of active regions (ARs). The largest spikes typically occur a few hours to a few days prior to M or X flares. The spikes correspond to large vertical derivatives of the horizontal magnetic field. The model takes as input the photospheric magnetic field observed by the Helioseismic & Magnetic Imager (HMI) on the Solar Dynamics Observatory (SDO) satellite. This 2.5 D field is used to determine an analytic expression for a 3 D magnetic field, from which the current density, vector potential, and electric field are computed in every AR pixel for 14 ARs. The field is not assumed to be force-free. The spurious 6, 12, and 24 hour Doppler periods due to SDO orbital motion are filtered out of the time series of the HMI magnetic field for each pixel using a band pass filter. The subset of spikes analyzed at the pixel level are found to occur on HMI and granulation scales of 1 arcsec and 12 minutes. Spikes are found in ARs with and without M or X flares, and outside as well as inside NLRs, but the largest spikes are localized in the NLRs of ARs with M or X flares. The energy to drive the heating associated with the largest current spikes comes from bulk flow kinetic energy, not the electromagnetic field, and the current density is highly non-force free. The results suggest that, in combination with the model, HMI is revealing strong, convection driven, non-force free heating events on granulation scales, and that it is plausible these events are correlated with subsequent M or X flares. More and longer time series need to be analyzed to determine if such a correlation exists. Above an AR dependent threshold value of Q, the number of events N(Q) with heating rates greater than or equal to Q obeys a scale invariant power law distribution for each AR given by N(Q) varies Q(sup -s), where 0.40 less than or equal to S less than or equal to 0.53, with a mean and standard deviation across the 14 ARs of 0.47 and 0.045, showing there is little variation of S from one AR to another. These properties of N(Q) are in close agreement with those of the distribution N(E) for the total energy E of solar flares, determined from observations to be N(E) = constant x E(sup -alpha). From observations of nanoflares in the 0.7 to 4 MK range, and from observations of flares in hard X-rays, it is found that 0.51 less than or equal to alpha less than or equal to 0.57, and 0.4 less than or equal to alpha less than or equal to 0.6, respectively (Crosby et al. 1993, Sol. Phys., 143, 275; Aschwanden & Parnell 2002, ApJ, 572, 1048). Observations also show that, as is found here for the exponent S, there is little variation of alpha with AR (Wheatland 2000, ApJ, 532, 1209), indicating N(E) and N(Q) are largely independent of individual properties of ARs such as area, total magnetic flux, and distribution of current density (i.e. non-potentiality). Therefore the power law scaling of the photospheric heating rate Q computed here on granulation scales is essentially identical to that found for coronal observations of flare energies on scales 1-2 orders of magnitude larger. This suggests the physical mechanisms that cause Q and coronal flares are closely related. It seems likely that Q is the signature of a magnetic reconnection process in an energy range and volume orders of magnitude smaller than those of flares. In this context, at least the larger spikes in Q might be signatures of UV photospheric or lower chromospheric bombs in which plasma is heated to temperatures approximately 10(exp -5) K (Peter et al. 2014, Science 346, 1255726; Judge 2015, ApJ, 808, 116). In addition, lattice based avalanche simulations of flare energy release predict 0.4 less than or equal to alpha less than or equal to 0.5, while analytic, fractal-diffusive self-organized criticality models predict 0.4 less than or equal to alpha less than or equal to 0.67, in excellent agreement with observations, and the results presented here (Aschwanden & Parnell 2002, ApJ, 572, 1048; Aschwanden 2012, A&A, 539, A2; Aschwanden 2013, in "Self Organized Criticality Systems"; Aschwanden et al. 2016, SSR, 198, 47).

Goodman, Michael↗

NASA NTRS1995

Locomotion training of legged robots using hybrid machine learning techniques

In this study artificial neural networks and fuzzy logic are used to control the jumping behavior of a three-link uniped robot. The biped locomotion control problem is an increment of the uniped locomotion control. Study of legged locomotion dynamics indicates that a hierarchical controller is required to control the behavior of a legged robot. A structured control strategy is suggested which includes navigator, motion planner, biped coordinator and uniped controllers. A three-link uniped robot simulation is developed to be used as the plant. Neurocontrollers were trained both online and offline. In the case of on-line training, a reinforcement learning technique was used to train the neurocontroller to make the robot jump to a specified height. After several hundred iterations of training, the plant output achieved an accuracy of 7.4%. However, when jump distance and body angular momentum were also included in the control objectives, training time became impractically long. In the case of off-line training, a three-layered backpropagation (BP) network was first used with three inputs, three outputs and 15 to 40 hidden nodes. Pre-generated data were presented to the network with a learning rate as low as 0.003 in order to reach convergence. The low learning rate required for convergence resulted in a very slow training process which took weeks to learn 460 examples. After training, performance of the neurocontroller was rather poor. Consequently, the BP network was replaced by a Cerebeller Model Articulation Controller (CMAC) network. Subsequent experiments described in this document show that the CMAC network is more suitable to the solution of uniped locomotion control problems in terms of both learning efficiency and performance. A new approach is introduced in this report, viz., a self-organizing multiagent cerebeller model for fuzzy-neural control of uniped locomotion is suggested to improve training efficiency. This is currently being evaluated for a possible patent by NASA, Johnson Space Center. An alternative modular approach is also developed which uses separate controllers for each stage of the running stride. A self-organizing fuzzy-neural controller controls the height, distance and angular momentum of the stride. A CMAC-based controller controls the movement of the leg from the time the foot leaves the ground to the time of landing. Because the leg joints are controlled at each time step during flight, movement is smooth and obstacles can be avoided. Initial results indicate that this approach can yield fast, accurate results.

Simon, William E.↗

NASA NTRS2000

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. The most direct approach to this problem is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing energy and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following questions about these proteins: (1) How do small proteins self-organize into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides form membrane-spanning structures (e.g. channels)? (3) By what mechanisms do such structures perform their functions? The simulations are performed using the molecular dynamics method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated in real space while long-range forces are evaluated in reciprocal space, using a particle-mesh algorithm which is of order O(NInN). With a time step of 2 femtoseconds, problems occurring on multi-nanosecond time scales (10(exp 6)-10(exp 8) time steps) are accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude, which requires algorithmic improvements and codes scalable to a large number of processors. Work in this direction is in progress. Two series of simulations are discussed. In one series, it is shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and fold into helical structures (see Figure). Once in the membrane, the peptides exhibit orientational flexibility with changing conditions, which may have provided a mechanism of transmitting signals between the protocell and its environment. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations identify the mechanisms by which protons move through the gate.

Pohorille, Andrew↗

DOE OSTI2025

Continuous recoil-driven lasing and cavity frequency pinning with laser-cooled atoms

Abstract Laser-cooled gases of atoms interacting with the field of an optical cavity are a versatile tool for quantum sensing and the simulation of quantum systems. These systems can exhibit phenomena such as self-organization phase transitions, lasing mechanisms, squeezed states and protection of quantum coherence. However, investigations of these phenomena typically occur in a discontinuous manner due to the need to reload atomic ensembles. Here we demonstrate hours-long continuous lasing from laser-cooled 88 Sr atoms loaded into a ring cavity. The required inversion to produce lasing arises from inversion in the atomic-momentum degrees of freedom, which is linked to the self-organization phase transitions and collective atomic recoil lasing observed previously only in a cyclic fashion. We find that over a broad parameter range, the sensitivity of the lasing frequency to changes in cavity frequency is significantly reduced due to an atomic loss mechanism, suggesting a potential approach for mitigating low-frequency cavity noise. Our findings open opportunities for continuous cavity quantum electrodynamics experiments and robust and continuous super-radiant lasers.

Schäfer, Vera M. (ORCID:0000000210003737)↗

NASA NTRS2005

Water as a matrix for life

Life is based on non-covalent interactions. They might be either specific (enzyme-substrate interactions, selective ion transport) or nonspecific (lipid-lipid and lipid-protein interactions needed for membrane integrity, fusion and division). Their strength needs to be properly tuned, and this is mediated by the solvent. If interactions are too weak, there might be undesired response to natural fluctuations of physical and chemical parameters. If they are too strong it could impede kinetics and energetics of cellular processes. Thus, the solvent must allow for balancing these interactions. Physical and chemical properties of solvent provide strong constraints for life. Water exhibits a remarkable trait that it promotes both solvophobic and solvophilic interactions. Solvophobic interactions; related to high dielectric constant of the solvent) are necessary for self-organization of matter whereas solvophilic interactions are needed to ensure solubility of polar species. Water offers a large temperature domain of stable liquid and the characteristics hydrophobic effects are a consequence of the temperature in sensitivity of essential properties of its liquid state. Water, however, is not the only liquid with these favorable properties. I will compare in detail properties of water and other pure liquids or their mixtures that have a high dielectric constant and simultaneously support self-organization. I will also discuss properties of water that are unfavorable to life (e.g. its chemical activity against polymerization reactions) and close with summarizing what are alternatives to water as a matrix of life in space.

Pohorille, Andrew↗

DOE OSTI2024

Structural properties of plastically deformed SrTiO 3 and KTaO 3

Dislocation engineering has the potential to open new avenues toward the exploration and modification of the properties of quantum materials. Strontium titanate (SrTi⁢O 3 , STO) and potassium tantalate (KTa⁢O 3 , KTO) are incipient ferroelectrics that show metallization and superconductivity at extremely low charge-carrier concentrations and have been the subject of resurgent interest. These materials also exhibit remarkable ambient-temperature ductility, and thus represent exceptional platforms for studies of the effects of deformation-induced dislocation structures on electronic properties. Recent work on plastically deformed STO revealed an enhancement of the superconducting transition temperature and the emergence of local ferroelectricity and magnetism near self-organized dislocation walls. Here, in this work, we present a comprehensive structural analysis of plastically deformed STO and KTO, employing specially designed strain cells, diffuse neutron and x-ray scattering, Raman scattering, and nuclear magnetic resonance (NMR). Diffuse scattering and NMR provide insight into the dislocation configurations and densities and their dependence on strain. As in the prior work on STO, Raman scattering reveals evidence for local ferroelectric order near dislocation walls in plastically deformed KTO. Our findings provide valuable information about the self-organized defect structures in both materials, and they position KTO as a second model system in which to explore the associated emergent physics.

36 MATERIALS SCIENCE↗

NASA NTRS1986

An application of adaptive learning to malfunction recovery

A self-organizing controller is developed for a simplified two-dimensional aircraft model. The Controller learns how to pilot the aircraft through a navigational mission without exceeding pre-established position and velocity limits. The controller pilots the aircraft by activating one of eight directional actuators at all times. By continually monitoring the aircraft's position and velocity with respect to the mission, the controller progressively modifies its decision rules to improve the aircraft's performance. When the controller has learned how to pilot the aircraft, two actuators fail permanently. Despite this malfunction, the controller regains proficiency at its original task. The experimental results reported show the controller's capabilities for self-organizing control, learning, and malfunction recovery.

Cruz, R. E.↗

NASA NTRS1991

Avalanches and the distribution of solar flares

The solar coronal magnetic field is proposed to be in a self-organized critical state, thus explaining the observed power-law dependence of solar-flare-occurrence rate on flare size which extends over more than five orders of magnitude in peak flux. The physical picture that arises is that solar flares are avalanches of many small reconnection events, analogous to avalanches of sand in the models published by Bak and colleagues in 1987 and 1988. Flares of all sizes are manifestations of the same physical processes, where the size of a given flare is determined by the number of elementary reconnection events. The relation between small-scale processes and the statistics of global-flare properties which follows from the self-organized magnetic-field configuration provides a way to learn about the physics of the unobservable small-scale reconnection processes. A simple lattice-reconnection model is presented which is consistent with the observed flare statistics. The implications for coronal heating are discussed and some observational tests of this picture are given.

Lu, Edward T.↗

NASA NTRS2001

Molecular Simulations in Astrobiology

One of the main goals of astrobiology is to understand the origin of cellular life. In the absence of any record of the earliest ancestors of contemporary cells, protocells, the most direct way to test our understanding of their characteristics is to construct laboratory models of protocells. Such efforts, currently underway in the NASA Astrobiology Program, are accompanied by computational studies aimed at explaining self-organization of simple molecules into ordered structures and developing designs of molecules that are capable of performing protocellular functions. Many of these functions, such as importing nutrients, capturing and storing energy, and responding to changes in the environment, are carried out by proteins bound to membranes. We use computer simulations to address the following, questions about these proteins: (1) How do small proteins (peptides) organize themselves into ordered structures at water-membrane interfaces and insert into membranes? (2) How do peptides aggregate to form membrane-spannin(y structures (e.g., channels)? (3) By what mechanisms do such aggregates perform their functions? The simulations are performed using the molecular dynamics (MD) method. In this method, Newton's equations of motion for each atom in the system are solved iteratively. At each time step, the forces exerted on each atom by the remaining atoms are evaluated by dividing them into two parts. Short-range forces are calculated directly in real space while long-range forces are evaluated in reciprocal space, usually using a particle-mesh algorithm which is of order O(NlnN). Currently, a time step of 2 femtoseconds is typically used, thereby making studies of problems occurring on multi-nanosecond time scales (10(exp 6) - 10(exp 8) time steps) accessible. To address a broader range of problems, simulations need to be extended by three orders of magnitude. Such an extension requires both algorithmic improvements and codes scalable to a large number of parallel processors. Work in this direction is in progress. Two specific series of simulations that demonstrate how peptides self-organize and function in membranes are discussed. In one series of simulations, it was shown that nonpolar peptides, disordered in water, translocate to the nonpolar interior of the membrane and, simultaneously, fold into two different helical structures, which remain in equilibrium. Once in the membrane, the peptides can readily change their orientation, especially in response to local electric fields. This structural and orientational flexibility of peptides with changing conditions may have provided a mechanism of transmitting signals between the environment and the interior of the protocell. In another series of simulations, the mechanism by which a simple protein channel efficiently mediates proton transport across membranes was investigated. This process is a key step in cellular bioenergetics. In the channel under study, proton transport is gated by four histidines that occlude the channel pore. The simulations demonstrate that protons move through the gate by a "shuttle" mechanism, wherein one histidine is protonated on the extracellular side and, subsequently, the proton bound on the opposite side is released.

Pohorille, Andrew↗

DOE OSTI2024

Characterizing Mesoscale Cellular Convection in Marine Cold Air Outbreaks With a Machine Learning Approach

Abstract During marine cold‐air outbreaks (MCAOs), when cold polar air moves over warmer ocean, a well‐recognized cloud pattern develops, with open or closed mesoscale cellular convection (MCC) at larger fetch over open water. The Cold‐Air Outbreaks in the Marine Boundary Layer Experiment provided a comprehensive set of ground‐based in situ and remote sensing observations of MCAOs at a coastal location in northern Norway. MCAO periods that unambiguously exhibit open or closed MCC are determined. Individual cells observed with a profiling Ka‐band radar are identified using a watershed segmentation method. Using self‐organizing maps (SOMs), these cells are then objectively classified based on the variability in their vertical structure. The SOM nodes contain some information about the location of the cell transect relative to the center of the MCC. This adds classification noise, requiring numerous cell transects to isolate cell dynamical information. The SOM‐based classification shows that comparatively intense convection occurs only in open MCC. This convection undergoes an apparent lifecycle. Developing cells are associated with stronger updrafts, large spectrum width, larger amounts of liquid water, lower surface precipitation rates, and lower cloud tops than mature and weakening cells. The weakening of these cells is associated with the development of precipitation‐induced cold pools. The SOM classification also reveals less intense convection, with a similar lifecycle. More stratiform vertical cloud structures with weak vertical motions are common during closed MCC periods and are separated into precipitating and non‐precipitating stratiform cores. Convection is observed only occasionally in the closed MCC environment.

Meteorology & Atmospheric Sciences↗